Fixed a bunch of spelling errors in the documentation and comments
This commit is contained in:
parent
fe8a5d49a8
commit
35429de71c
240 changed files with 863 additions and 863 deletions
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@ -14,7 +14,7 @@ namespace Cantera
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//! An interface between multiple bulk phases.
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//! An interface between multiple bulk phases.
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/*!
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/*!
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* This class isdefined mostly for convenience. It inherits both from
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* This class is defined mostly for convenience. It inherits both from
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* Cantera::SurfPhase and Cantera::InterfaceKinetics. It therefore
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* Cantera::SurfPhase and Cantera::InterfaceKinetics. It therefore
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* represents a surface phase, and also acts as the kinetics
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* represents a surface phase, and also acts as the kinetics
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* manager to manage reactions occurring on the surface, possibly
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* manager to manage reactions occurring on the surface, possibly
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@ -361,7 +361,7 @@ public:
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protected:
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protected:
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//! Data storred in a single array
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//! Data stored in a single array
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vector_fp m_data;
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vector_fp m_data;
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//! Number of rows
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//! Number of rows
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@ -4,7 +4,7 @@
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* (see \ref Cantera::PrintCtrl).
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* (see \ref Cantera::PrintCtrl).
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*/
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*/
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/*
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/*
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* Copywrite 2004 Sandia Corporation. Under the terms of Contract
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* Copyright 2004 Sandia Corporation. Under the terms of Contract
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* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
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* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
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* retains certain rights in this software.
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* retains certain rights in this software.
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* See file License.txt for licensing information.
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* See file License.txt for licensing information.
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@ -24,7 +24,7 @@ namespace Cantera
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* printing out real numbers to files and to standard output.
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* printing out real numbers to files and to standard output.
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* Specifically, it can make sure that a max and min field
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* Specifically, it can make sure that a max and min field
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* width is honored when conducting IO of numbers and strings.
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* width is honored when conducting IO of numbers and strings.
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* Basically, its the spot to house all wrappers around
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* Basically, it's the spot to house all wrappers around
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* commonly used printing facilities.
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* commonly used printing facilities.
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*
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*
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* It can also handle cropping of numbers below a certain
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* It can also handle cropping of numbers below a certain
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@ -36,11 +36,11 @@ namespace Cantera
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*
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*
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* 1.12345E-19
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* 1.12345E-19
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*
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*
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* whould be cropped to the value
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* would be cropped to the value
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*
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*
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* 1.1000E-19
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* 1.1000E-19
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*
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*
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* The class wraps aroud a single std::ostream class. It's
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* The class wraps around a single std::ostream class. Its
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* cropping functions are also available as a "double"
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* cropping functions are also available as a "double"
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* conversion utility.
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* conversion utility.
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*
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*
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@ -4,7 +4,7 @@
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* (see \ref Cantera::clockWC).
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* (see \ref Cantera::clockWC).
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*/
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*/
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/*
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/*
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* Copywrite 2004 Sandia Corporation. Under the terms of Contract
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* Copyright 2004 Sandia Corporation. Under the terms of Contract
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* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
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* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
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* retains certain rights in this software.
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* retains certain rights in this software.
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* See file License.txt for licensing information.
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* See file License.txt for licensing information.
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@ -32,7 +32,7 @@ namespace Cantera
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* at regular intervals for the seconds timer to be accurate.
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* at regular intervals for the seconds timer to be accurate.
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*
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*
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* An example of how to use the timer is given below. timeToDoCalcs
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* An example of how to use the timer is given below. timeToDoCalcs
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* countains the wall clock time calculated for the operation.
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* contains the wall clock time calculated for the operation.
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*
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*
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*
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*
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* @code
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* @code
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@ -76,7 +76,7 @@ private:
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*/
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*/
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unsigned int clock_rollovers;
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unsigned int clock_rollovers;
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//! Counter countaining the value of the number of ticks from
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//! Counter containing the value of the number of ticks from
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//! the first call (or the reset call).
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//! the first call (or the reset call).
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clock_t start_ticks;
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clock_t start_ticks;
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@ -54,7 +54,7 @@ namespace Cantera
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*
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*
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* Their first argument is a boolean. If the boolean is not true, a
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* Their first argument is a boolean. If the boolean is not true, a
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* CanteraError is thrown, with descriptive information indicating
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* CanteraError is thrown, with descriptive information indicating
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* where the error occured. These functions may be eliminated from
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* where the error occurred. These functions may be eliminated from
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* the source code, if the -DNDEBUG option is specified to the
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* the source code, if the -DNDEBUG option is specified to the
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* compiler.
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* compiler.
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*
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*
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@ -193,7 +193,7 @@ void removeAtVersion(std::string func, std::string version);
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/*!
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/*!
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* Assertion must be true or else a CanteraError is thrown. A diagnostic string containing the
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* Assertion must be true or else a CanteraError is thrown. A diagnostic string containing the
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* file and line number, indicating where the error
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* file and line number, indicating where the error
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* occured is added to the thrown object.
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* occurred is added to the thrown object.
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*
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*
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* @param expr Boolean expression that must be true
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* @param expr Boolean expression that must be true
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*
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*
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@ -206,7 +206,7 @@ void removeAtVersion(std::string func, std::string version);
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//! Assertion must be true or an error is thrown
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//! Assertion must be true or an error is thrown
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/*!
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/*!
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* Assertion must be true or else a CanteraError is thrown. A diagnostic string indicating where the error
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* Assertion must be true or else a CanteraError is thrown. A diagnostic string indicating where the error
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* occured is added to the thrown object.
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* occurred is added to the thrown object.
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*
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*
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* @param expr Boolean expression that must be true
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* @param expr Boolean expression that must be true
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* @param procedure Character string or std:string expression indicating the procedure where the assertion failed
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* @param procedure Character string or std:string expression indicating the procedure where the assertion failed
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@ -219,13 +219,13 @@ void removeAtVersion(std::string func, std::string version);
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//! Assertion must be true or an error is thrown
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//! Assertion must be true or an error is thrown
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/*!
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/*!
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* Assertion must be true or else a CanteraError is thrown. A
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* Assertion must be true or else a CanteraError is thrown. A
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* diagnostic string indicating where the error occured is added
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* diagnostic string indicating where the error occurred is added
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* to the thrown object.
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* to the thrown object.
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*
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*
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* @param expr Boolean expression that must be true
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* @param expr Boolean expression that must be true
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* @param procedure Character string or std:string expression indicating
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* @param procedure Character string or std:string expression indicating
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* the procedure where the assertion failed
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* the procedure where the assertion failed
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* @param message Character string or std:string expression contaiing
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* @param message Character string or std:string expression containing
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* a descriptive message is added to the thrown error condition.
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* a descriptive message is added to the thrown error condition.
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*
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*
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* @ingroup errorhandling
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* @ingroup errorhandling
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@ -41,7 +41,7 @@ extern std::string INT_Format;
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &node;
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const XML_Node &node;
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std::string titleString = "doSpecialOp";
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std::string titleString = "doSpecialOp";
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@ -77,7 +77,7 @@ void addBool(Cantera::XML_Node& node, const std::string& titleString,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &node;
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const XML_Node &node;
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std::string titleString = "maxIterations";
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std::string titleString = "maxIterations";
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@ -121,7 +121,7 @@ void addInteger(Cantera::XML_Node& node, const std::string& titleString,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &node;
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const XML_Node &node;
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std::string titleString = "activationEnergy";
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std::string titleString = "activationEnergy";
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@ -175,7 +175,7 @@ void addFloat(Cantera::XML_Node& node, const std::string& titleString,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &node;
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const XML_Node &node;
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std::string titleString = "additionalCases";
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std::string titleString = "additionalCases";
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@ -233,7 +233,7 @@ void addIntegerArray(Cantera::XML_Node& node, const std::string& titleString,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &node;
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const XML_Node &node;
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std::string titleString = "additionalTemperatures";
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std::string titleString = "additionalTemperatures";
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@ -299,7 +299,7 @@ void addNamedFloatArray(Cantera::XML_Node& parentNode, const std::string& name,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &node;
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const XML_Node &node;
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addString(XML_Node& node, std::string titleString, std::string valueString,
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addString(XML_Node& node, std::string titleString, std::string valueString,
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@ -340,7 +340,7 @@ void addString(Cantera::XML_Node& node, const std::string& titleString,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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vector_fp v;
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vector_fp v;
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@ -511,7 +511,7 @@ void getMatrixValues(const Cantera::XML_Node& node,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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std::map<std::string, integer> v;
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std::map<std::string, integer> v;
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@ -552,7 +552,7 @@ void getIntegers(const Cantera::XML_Node& node, std::map<std::string,int>& v);
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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doublereal pres = OneAtm;
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doublereal pres = OneAtm;
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@ -587,7 +587,7 @@ doublereal getFloat(const Cantera::XML_Node& parent, const std::string& name,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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doublereal pres = OneAtm;
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doublereal pres = OneAtm;
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@ -622,7 +622,7 @@ doublereal getFloatCurrent(const Cantera::XML_Node& currXML, const std::string t
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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doublereal pres = OneAtm;
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doublereal pres = OneAtm;
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@ -663,7 +663,7 @@ bool getOptionalFloat(const Cantera::XML_Node& parent, const std::string& name,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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std::map<std::string,double> v;
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std::map<std::string,double> v;
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@ -703,7 +703,7 @@ void getFloats(const Cantera::XML_Node& node, std::map<std::string, double>& v,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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int number = 1;
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int number = 1;
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@ -733,7 +733,7 @@ int getInteger(const Cantera::XML_Node& parent, std::string name);
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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doublereal pres = OneAtm;
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doublereal pres = OneAtm;
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@ -768,11 +768,11 @@ doublereal getFloatDefaultUnits(const Cantera::XML_Node& parent, std::string nam
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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std::string modelName = "";
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std::string modelName = "";
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bool exists = getOptionalModel(transportNode, "compositionDependence",
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bool exists = getOptionalModel(transportNode, "compositionDependence",
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modelName);
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modelName);
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@endverbatim
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@endverbatim
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*
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*
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* reads the corresponding XML file:
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* reads the corresponding XML file:
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@ -810,7 +810,7 @@ bool getOptionalModel(const Cantera::XML_Node& parent, const std::string nodeNam
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &State_XMLNode;
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const XML_Node &State_XMLNode;
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vector_fp v;
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vector_fp v;
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@ -868,7 +868,7 @@ Cantera::XML_Node* getByTitle(const Cantera::XML_Node& node, const std::string&
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
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const XML_Node &node;
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const XML_Node &node;
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getString(XML_Node& node, std::string titleString, std::string valueString,
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getString(XML_Node& node, std::string titleString, std::string valueString,
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@ -902,30 +902,30 @@ void getString(const Cantera::XML_Node& node, const std::string& titleString,
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*
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*
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* Example:
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* Example:
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatum
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* @verbatim
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const XML_Node &node;
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const XML_Node &node;
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std::string valueString;
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std::string valueString;
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std::string typeString;
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std::string typeString;
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std::string nameString = "timeIncrement";
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std::string nameString = "timeIncrement";
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getString(XML_Node& node, nameString, valueString, valueString, typeString);
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getString(XML_Node& node, nameString, valueString, valueString, typeString);
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@endverbatum
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@endverbatim
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*
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*
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* Reads the following the snippet in the XML file:
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* Reads the following the snippet in the XML file:
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*
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*
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* * @verbatum
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* * @verbatim
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<nameString type="typeString">
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<nameString type="typeString">
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valueString
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valueString
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<\nameString>
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<\nameString>
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@endverbatum
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@endverbatim
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*
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*
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* or alternatively as a retrofit and special case, it also reads the following case
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* or alternatively as a retrofit and special case, it also reads the following case
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*
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*
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* @verbatum
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* @verbatim
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<string title="nameString" type="typeString">
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<string title="nameString" type="typeString">
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valueString
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valueString
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<\string>
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<\string>
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@endverbatum
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@endverbatim
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*
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*
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* @param node Reference to the XML_Node object of the parent XML element
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* @param node Reference to the XML_Node object of the parent XML element
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* @param nameString Name of the XML Node input variable
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* @param nameString Name of the XML Node input variable
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@ -942,7 +942,7 @@ void getNamedStringValue(const Cantera::XML_Node& node, const std::string& nameS
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/*!
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/*!
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* If the child XML_node named "name" doesn't exist, the empty string is returned.
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* If the child XML_node named "name" doesn't exist, the empty string is returned.
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*
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*
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* Code snipet:
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* Code snippet:
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* @verbatim
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* @verbatim
|
||||||
const XML_Node &parent;
|
const XML_Node &parent;
|
||||||
string nameString = "vacency_species";
|
string nameString = "vacency_species";
|
||||||
|
|
@ -961,7 +961,7 @@ void getNamedStringValue(const Cantera::XML_Node& node, const std::string& nameS
|
||||||
@endverbatim
|
@endverbatim
|
||||||
*
|
*
|
||||||
* @param parent parent reference to the XML_Node object of the parent XML element
|
* @param parent parent reference to the XML_Node object of the parent XML element
|
||||||
* @param nameString Name of the childe XML_Node to read the value from.
|
* @param nameString Name of the child XML_Node to read the value from.
|
||||||
*
|
*
|
||||||
* @return String value of the child XML_Node
|
* @return String value of the child XML_Node
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -125,7 +125,7 @@ void popError();
|
||||||
* Additional directories may be added by calling function addDirectory.
|
* Additional directories may be added by calling function addDirectory.
|
||||||
*
|
*
|
||||||
* There are two different types of input files within %Cantera:
|
* There are two different types of input files within %Cantera:
|
||||||
* ctml: This is an xml file layed out in such a way that %Cantera can
|
* ctml: This is an xml file laid out in such a way that %Cantera can
|
||||||
* interpret the contents.
|
* interpret the contents.
|
||||||
* cti: A human-readable ascii format for information that %Cantera
|
* cti: A human-readable ascii format for information that %Cantera
|
||||||
* will read.
|
* will read.
|
||||||
|
|
@ -133,7 +133,7 @@ void popError();
|
||||||
* %Cantera can take its input from both types of files. However, given
|
* %Cantera can take its input from both types of files. However, given
|
||||||
* a file in cti format, the initial operation that %Cantera will perform
|
* a file in cti format, the initial operation that %Cantera will perform
|
||||||
* is to translate the cti file into a ctml file.
|
* is to translate the cti file into a ctml file.
|
||||||
* The translation is carried out via a system call to a python interpretor
|
* The translation is carried out via a system call to a python interpreter
|
||||||
* program that actually carries out the translation. In general, a new
|
* program that actually carries out the translation. In general, a new
|
||||||
* ctml file is created by the translation that is written to the current
|
* ctml file is created by the translation that is written to the current
|
||||||
* local directory.
|
* local directory.
|
||||||
|
|
@ -213,7 +213,7 @@ std::string canteraRoot();
|
||||||
//! Sets the temporary file directory.
|
//! Sets the temporary file directory.
|
||||||
/*!
|
/*!
|
||||||
* The default is to use the
|
* The default is to use the
|
||||||
* directory specified by enviroment variable TMP or TEMP. If neither
|
* directory specified by environment variable TMP or TEMP. If neither
|
||||||
* of these are defined, then the current working directory will be
|
* of these are defined, then the current working directory will be
|
||||||
* used for temporary files. Call this function to specify some other
|
* used for temporary files. Call this function to specify some other
|
||||||
* place to put temporary files.
|
* place to put temporary files.
|
||||||
|
|
@ -516,7 +516,7 @@ inline void write_logfile(std::string file = "log.html") {}
|
||||||
* Searches are based on the
|
* Searches are based on the
|
||||||
* ID attribute of the XML element only.
|
* ID attribute of the XML element only.
|
||||||
*
|
*
|
||||||
* @param file_ID This is a concatenation of two strings seperated
|
* @param file_ID This is a concatenation of two strings separated
|
||||||
* by the "#" character. The string before the
|
* by the "#" character. The string before the
|
||||||
* pound character is the file name of an xml
|
* pound character is the file name of an xml
|
||||||
* file to carry out the search. The string after
|
* file to carry out the search. The string after
|
||||||
|
|
@ -547,7 +547,7 @@ XML_Node* get_XML_Node(const std::string& file_ID, XML_Node* root);
|
||||||
*
|
*
|
||||||
* @param nameTarget This is the XML element name to look for.
|
* @param nameTarget This is the XML element name to look for.
|
||||||
*
|
*
|
||||||
* @param file_ID This is a concatenation of two strings seperated
|
* @param file_ID This is a concatenation of two strings separated
|
||||||
* by the "#" character. The string before the
|
* by the "#" character. The string before the
|
||||||
* pound character is the file name of an xml
|
* pound character is the file name of an xml
|
||||||
* file to carry out the search. The string after
|
* file to carry out the search. The string after
|
||||||
|
|
|
||||||
|
|
@ -71,7 +71,7 @@ public:
|
||||||
//! Write an error message and quit.
|
//! Write an error message and quit.
|
||||||
/*!
|
/*!
|
||||||
* The default behavior is
|
* The default behavior is
|
||||||
* to write to the standard eror stream, and then call
|
* to write to the standard error stream, and then call
|
||||||
* exit(). Note that no end-of-line character is appended to
|
* exit(). Note that no end-of-line character is appended to
|
||||||
* the message, and so if one is desired it must be included
|
* the message, and so if one is desired it must be included
|
||||||
* in the string. Note that this default behavior will
|
* in the string. Note that this default behavior will
|
||||||
|
|
|
||||||
|
|
@ -9,7 +9,7 @@
|
||||||
* $Date$
|
* $Date$
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
* Copyright 2004 Sandia Corporation. Under the terms of Contract
|
||||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
* retains certain rights in this software.
|
* retains certain rights in this software.
|
||||||
* See file License.txt for licensing information.
|
* See file License.txt for licensing information.
|
||||||
|
|
@ -273,18 +273,18 @@ extern int** mdp_alloc_int_2(int len1, int len2,
|
||||||
* less than one, it is set to one. Therefore,
|
* less than one, it is set to one. Therefore,
|
||||||
* This routine always initializes at least
|
* This routine always initializes at least
|
||||||
* one double.
|
* one double.
|
||||||
* @param val intialization value. Set it to the
|
* @param val initialization value. Set it to the
|
||||||
* constant MDP_DBL_NOINIT if you don't
|
* constant MDP_DBL_NOINIT if you don't
|
||||||
* want any initialization. memset() is
|
* want any initialization. memset() is
|
||||||
* used for zero initialization for fast
|
* used for zero initialization for fast
|
||||||
* execution speed.
|
* execution speed.
|
||||||
*
|
*
|
||||||
* @return Pointer to the intialized array of doubles
|
* @return Pointer to the initialized array of doubles
|
||||||
* Failures are indicated by returning the NULL pointer.
|
* Failures are indicated by returning the NULL pointer.
|
||||||
*/
|
*/
|
||||||
extern double* mdp_alloc_dbl_1(int nvalues, const double val=MDP_DBL_NOINIT);
|
extern double* mdp_alloc_dbl_1(int nvalues, const double val=MDP_DBL_NOINIT);
|
||||||
|
|
||||||
//! Allocates and/or initialises a one dimensional array of doubles.
|
//! Allocates and/or initializes a one dimensional array of doubles.
|
||||||
/*!
|
/*!
|
||||||
* This routine will free any old memory that was located at that
|
* This routine will free any old memory that was located at that
|
||||||
* position, before it will allocate a new vector.
|
* position, before it will allocate a new vector.
|
||||||
|
|
@ -334,7 +334,7 @@ extern void mdp_realloc_dbl_1(double** hndVec, int newLen, int oldLen,
|
||||||
* -------
|
* -------
|
||||||
* @param ndim1 Length of the first dimension of the array
|
* @param ndim1 Length of the first dimension of the array
|
||||||
* @param ndim2 Length of the second dimension of the array
|
* @param ndim2 Length of the second dimension of the array
|
||||||
* @param val Intialization value
|
* @param val Initialization value
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
* @return Pointer to the initialized array of doubles.
|
* @return Pointer to the initialized array of doubles.
|
||||||
|
|
@ -356,7 +356,7 @@ extern double** mdp_alloc_dbl_2(int ndim1, int ndim2, const double val);
|
||||||
* -------
|
* -------
|
||||||
* @param ndim1 Length of the first dimension of the array
|
* @param ndim1 Length of the first dimension of the array
|
||||||
* @param ndim2 Length of the second dimension of the array
|
* @param ndim2 Length of the second dimension of the array
|
||||||
* @param val Intialization value
|
* @param val Initialization value
|
||||||
* @param arrayHndl Handle to the array. If nonnull, the array
|
* @param arrayHndl Handle to the array. If nonnull, the array
|
||||||
* is first freed. Failures are indicated
|
* is first freed. Failures are indicated
|
||||||
* by returning the NULL pointer.
|
* by returning the NULL pointer.
|
||||||
|
|
@ -406,9 +406,9 @@ extern void mdp_realloc_dbl_2(double** * hndArray, int ndim1, int ndim2,
|
||||||
* Input
|
* Input
|
||||||
* -------
|
* -------
|
||||||
* @param nvalues Length of the array
|
* @param nvalues Length of the array
|
||||||
* @param val intialization value. defaults to the NULL char
|
* @param val initialization value. defaults to the NULL char
|
||||||
*
|
*
|
||||||
* @return Pointer to the intialized character array
|
* @return Pointer to the initialized character array
|
||||||
* Failures are indicated by returning the NULL pointer.
|
* Failures are indicated by returning the NULL pointer.
|
||||||
*/
|
*/
|
||||||
extern char* mdp_alloc_char_1(int nvalues, const char val = '\0');
|
extern char* mdp_alloc_char_1(int nvalues, const char val = '\0');
|
||||||
|
|
@ -425,9 +425,9 @@ extern char* mdp_alloc_char_1(int nvalues, const char val = '\0');
|
||||||
* holds the old and (eventually new)
|
* holds the old and (eventually new)
|
||||||
* address of the array of char to be reallocated
|
* address of the array of char to be reallocated
|
||||||
* @param nvalues Length of the array
|
* @param nvalues Length of the array
|
||||||
* @param val intialization value. defaults to the NULL char
|
* @param val initialization value. defaults to the NULL char
|
||||||
*
|
*
|
||||||
* @return Pointer to the intialized character array
|
* @return Pointer to the initialized character array
|
||||||
* Failures are indicated by returning the NULL pointer.
|
* Failures are indicated by returning the NULL pointer.
|
||||||
*/
|
*/
|
||||||
extern void mdp_safe_alloc_char_1(char** arrayHnd, int nvalues,
|
extern void mdp_safe_alloc_char_1(char** arrayHnd, int nvalues,
|
||||||
|
|
@ -612,7 +612,7 @@ extern void mdp_copy_dbl_1(double* const copyTo,
|
||||||
/*!
|
/*!
|
||||||
* This routine carries out a straight copy on the effective 1D description
|
* This routine carries out a straight copy on the effective 1D description
|
||||||
* of each of the arrays. It copies
|
* of each of the arrays. It copies
|
||||||
* the first len1*len2 doubless storred within copyFrom into the
|
* the first len1*len2 doubless stored within copyFrom into the
|
||||||
* the first len1*len2 double slots in copyTo. It does not account
|
* the first len1*len2 double slots in copyTo. It does not account
|
||||||
* for the actual dimensions of the two arrays.
|
* for the actual dimensions of the two arrays.
|
||||||
*
|
*
|
||||||
|
|
@ -646,7 +646,7 @@ extern void mdp_copy_int_1(int* const copyTo, const int* const copyFrom,
|
||||||
//! Copies one 2D int array into another 2D int array
|
//! Copies one 2D int array into another 2D int array
|
||||||
/*!
|
/*!
|
||||||
* This routine carries out a straight copy. Actually it copies
|
* This routine carries out a straight copy. Actually it copies
|
||||||
* the first len1*len2 ints storred within copyFrom into the
|
* the first len1*len2 ints stored within copyFrom into the
|
||||||
* the first len1*len2 int slots in copyTo. It does not account
|
* the first len1*len2 int slots in copyTo. It does not account
|
||||||
* for the actual dimensions of the two arrays.
|
* for the actual dimensions of the two arrays.
|
||||||
*
|
*
|
||||||
|
|
|
||||||
|
|
@ -10,7 +10,7 @@
|
||||||
*
|
*
|
||||||
* These are templates to perform various simple operations on arrays.
|
* These are templates to perform various simple operations on arrays.
|
||||||
* Note that the compiler will inline these, so using them carries no
|
* Note that the compiler will inline these, so using them carries no
|
||||||
* performnce penalty.
|
* performance penalty.
|
||||||
*/
|
*/
|
||||||
|
|
||||||
#ifndef CT_UTILITIES_H
|
#ifndef CT_UTILITIES_H
|
||||||
|
|
@ -27,7 +27,7 @@ template<class T> struct timesConstant : public std::unary_function<T, double> {
|
||||||
//! Constructor
|
//! Constructor
|
||||||
/*!
|
/*!
|
||||||
* @param c Constant of templated type T
|
* @param c Constant of templated type T
|
||||||
* that will be storred internally within the object
|
* that will be stored internally within the object
|
||||||
* and used in the multiplication operation
|
* and used in the multiplication operation
|
||||||
*/
|
*/
|
||||||
timesConstant(T c) : m_c(c) {}
|
timesConstant(T c) : m_c(c) {}
|
||||||
|
|
@ -35,7 +35,7 @@ template<class T> struct timesConstant : public std::unary_function<T, double> {
|
||||||
//! Parenthesis operator returning a double
|
//! Parenthesis operator returning a double
|
||||||
/*!
|
/*!
|
||||||
* @param x Variable of templated type T that will be
|
* @param x Variable of templated type T that will be
|
||||||
* used in the mulitplication operator
|
* used in the multiplication operator
|
||||||
*
|
*
|
||||||
* @return Returns a value of type double from the internal
|
* @return Returns a value of type double from the internal
|
||||||
* multiplication
|
* multiplication
|
||||||
|
|
@ -44,7 +44,7 @@ template<class T> struct timesConstant : public std::unary_function<T, double> {
|
||||||
return m_c * x;
|
return m_c * x;
|
||||||
}
|
}
|
||||||
|
|
||||||
//! Storred constant value of time T
|
//! Stored constant value of time T
|
||||||
T m_c;
|
T m_c;
|
||||||
};
|
};
|
||||||
|
|
||||||
|
|
@ -69,7 +69,7 @@ inline doublereal dot4(const V& x, const V& y)
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
//! Tempalted Inner product of two vectors of length 5
|
//! Templated Inner product of two vectors of length 5
|
||||||
/*!
|
/*!
|
||||||
* If either \a x
|
* If either \a x
|
||||||
* or \a y has length greater than 4, only the first 4 elements
|
* or \a y has length greater than 4, only the first 4 elements
|
||||||
|
|
@ -87,7 +87,7 @@ inline doublereal dot5(const V& x, const V& y)
|
||||||
x[4]*y[4];
|
x[4]*y[4];
|
||||||
}
|
}
|
||||||
|
|
||||||
//! Tempalted Inner product of two vectors of length 6
|
//! Templated Inner product of two vectors of length 6
|
||||||
/*!
|
/*!
|
||||||
* If either \a x
|
* If either \a x
|
||||||
* or \a y has length greater than 4, only the first 4 elements
|
* or \a y has length greater than 4, only the first 4 elements
|
||||||
|
|
@ -457,7 +457,7 @@ inline void scatter_copy(InputIter begin, InputIter end,
|
||||||
* iterator class InputIter. The difference between end and begin
|
* iterator class InputIter. The difference between end and begin
|
||||||
* determines the number of inner iterations.
|
* determines the number of inner iterations.
|
||||||
* @param data Iterator pointing to the beginning of the output vector, belonging to the
|
* @param data Iterator pointing to the beginning of the output vector, belonging to the
|
||||||
* iterator class RandAccessIter, that will be selectively multipied.
|
* iterator class RandAccessIter, that will be selectively multiplied.
|
||||||
* @param index Iterator pointing to the beginning of the index vector, belonging to the
|
* @param index Iterator pointing to the beginning of the index vector, belonging to the
|
||||||
* iterator class IndexIter.
|
* iterator class IndexIter.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -93,7 +93,7 @@ public:
|
||||||
int findQuotedString(const std::string& aline, std::string& rstring) const;
|
int findQuotedString(const std::string& aline, std::string& rstring) const;
|
||||||
|
|
||||||
//! parseTag parses XML tags, i.e., the XML elements that are
|
//! parseTag parses XML tags, i.e., the XML elements that are
|
||||||
//! inbetween angle brackets.
|
//! in between angle brackets.
|
||||||
/*!
|
/*!
|
||||||
* @param tag Tag to be parsed - input
|
* @param tag Tag to be parsed - input
|
||||||
*
|
*
|
||||||
|
|
@ -215,7 +215,7 @@ public:
|
||||||
*/
|
*/
|
||||||
XML_Node& mergeAsChild(XML_Node& node);
|
XML_Node& mergeAsChild(XML_Node& node);
|
||||||
|
|
||||||
// Add a child node to the current node by makeing a copy of an existing node tree
|
// Add a child node to the current node by making a copy of an existing node tree
|
||||||
/*
|
/*
|
||||||
* This will add an XML_Node as a child to the current node.
|
* This will add an XML_Node as a child to the current node.
|
||||||
* Note, this actually adds the node. Therefore, node is changed.
|
* Note, this actually adds the node. Therefore, node is changed.
|
||||||
|
|
@ -391,7 +391,7 @@ public:
|
||||||
|
|
||||||
//! Function returns the value of an attribute
|
//! Function returns the value of an attribute
|
||||||
/*!
|
/*!
|
||||||
* This function searches the attibutes vector for the parameter
|
* This function searches the attributes vector for the parameter
|
||||||
* std::string attribute. If a match is found, the attribute value
|
* std::string attribute. If a match is found, the attribute value
|
||||||
* is returned as a string. If no match is found, the empty string
|
* is returned as a string. If no match is found, the empty string
|
||||||
* is returned.
|
* is returned.
|
||||||
|
|
@ -422,7 +422,7 @@ private:
|
||||||
|
|
||||||
public:
|
public:
|
||||||
|
|
||||||
//! Returns an unchangeable value of the attributs map for the current node
|
//! Returns an unchangeable value of the attributes map for the current node
|
||||||
/*!
|
/*!
|
||||||
*
|
*
|
||||||
* @return Returns an unchangeable reference to the attributes map
|
* @return Returns an unchangeable reference to the attributes map
|
||||||
|
|
@ -715,7 +715,7 @@ public:
|
||||||
//! into the destination XML_Node tree, doing a union operation as
|
//! into the destination XML_Node tree, doing a union operation as
|
||||||
//! we go
|
//! we go
|
||||||
/*!
|
/*!
|
||||||
* Note this is a const function becuase the current XML_Node and
|
* Note this is a const function because the current XML_Node and
|
||||||
* its children isn't altered by this operation.
|
* its children isn't altered by this operation.
|
||||||
* copyUnion() doesn't duplicate existing entries in the
|
* copyUnion() doesn't duplicate existing entries in the
|
||||||
* destination XML_Node tree.
|
* destination XML_Node tree.
|
||||||
|
|
|
||||||
|
|
@ -85,7 +85,7 @@ class PropertyCalculator;
|
||||||
* condensed phases. As expected, the ChemEquil solver is faster
|
* condensed phases. As expected, the ChemEquil solver is faster
|
||||||
* than MultiPhaseEquil for many single-phase equilibrium
|
* than MultiPhaseEquil for many single-phase equilibrium
|
||||||
* problems (particularly if there are only a few elements but
|
* problems (particularly if there are only a few elements but
|
||||||
* vvery many species), but can be less stable. Problem
|
* very many species), but can be less stable. Problem
|
||||||
* situations include low temperatures where only a few species
|
* situations include low temperatures where only a few species
|
||||||
* have non-zero mole fractions, precisely stoichiometric
|
* have non-zero mole fractions, precisely stoichiometric
|
||||||
* compositions (e.g. 2 H2 + O2). In general, if speed is
|
* compositions (e.g. 2 H2 + O2). In general, if speed is
|
||||||
|
|
|
||||||
|
|
@ -556,7 +556,7 @@ public:
|
||||||
//! Update the locally-stored composition within this object
|
//! Update the locally-stored composition within this object
|
||||||
//! to match the current compositions of the phase objects.
|
//! to match the current compositions of the phase objects.
|
||||||
/*!
|
/*!
|
||||||
* Query the underlying ThermoPhase objects for their moel
|
* Query the underlying ThermoPhase objects for their mole
|
||||||
* fractions and fill in the mole fraction vector of this
|
* fractions and fill in the mole fraction vector of this
|
||||||
* current object. Adjust element compositions within this
|
* current object. Adjust element compositions within this
|
||||||
* object to match.
|
* object to match.
|
||||||
|
|
@ -576,7 +576,7 @@ public:
|
||||||
*
|
*
|
||||||
* This is an download operation in the sense that we are taking
|
* This is an download operation in the sense that we are taking
|
||||||
* upstream object information (MultiPhase object) and
|
* upstream object information (MultiPhase object) and
|
||||||
* applying it to downstrean objects (ThermoPhase object information)
|
* applying it to downstream objects (ThermoPhase object information)
|
||||||
*
|
*
|
||||||
* Therefore, the term, "update", is appropriate for a downstream
|
* Therefore, the term, "update", is appropriate for a downstream
|
||||||
* operation.
|
* operation.
|
||||||
|
|
@ -609,7 +609,7 @@ private:
|
||||||
array_t m_atoms;
|
array_t m_atoms;
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Locally storred vector of mole fractions of all species
|
* Locally stored vector of mole fractions of all species
|
||||||
* comprising the MultiPhase object.
|
* comprising the MultiPhase object.
|
||||||
*/
|
*/
|
||||||
vector_fp m_moleFractions;
|
vector_fp m_moleFractions;
|
||||||
|
|
@ -816,7 +816,7 @@ size_t BasisOptimize(int* usedZeroedSpecies, bool doFormRxn,
|
||||||
* This routine borrows heavily from BasisOptimize algorithm. It
|
* This routine borrows heavily from BasisOptimize algorithm. It
|
||||||
* finds nc constraints which span the range space of the Component
|
* finds nc constraints which span the range space of the Component
|
||||||
* Formula matrix, and assigns them as the first nc components in the
|
* Formula matrix, and assigns them as the first nc components in the
|
||||||
* formular matrix. This guarrantees that BasisOptimize has a
|
* formula matrix. This guarantees that BasisOptimize has a
|
||||||
* nonsingular matrix to invert.
|
* nonsingular matrix to invert.
|
||||||
* input
|
* input
|
||||||
* @param nComponents Number of components calculated previously.
|
* @param nComponents Number of components calculated previously.
|
||||||
|
|
@ -830,7 +830,7 @@ size_t BasisOptimize(int* usedZeroedSpecies, bool doFormRxn,
|
||||||
* to extract the component basis of the mphase object.
|
* to extract the component basis of the mphase object.
|
||||||
*
|
*
|
||||||
* output
|
* output
|
||||||
* @param orderVectorElements Ouput vector containing the order
|
* @param orderVectorElements Output vector containing the order
|
||||||
* of the elements that is necessary for
|
* of the elements that is necessary for
|
||||||
* calculation of the formula matrix.
|
* calculation of the formula matrix.
|
||||||
*
|
*
|
||||||
|
|
|
||||||
|
|
@ -42,7 +42,7 @@ namespace Cantera
|
||||||
* @param s ThermoPhase object that will be equilibrated.
|
* @param s ThermoPhase object that will be equilibrated.
|
||||||
* @param XY String representation of what two properties
|
* @param XY String representation of what two properties
|
||||||
* are being held constant
|
* are being held constant
|
||||||
* @param solver ID of the solver to be used to equlibrate the phase.
|
* @param solver ID of the solver to be used to equilibrate the phase.
|
||||||
* If solver = 0, the ChemEquil solver will be used,
|
* If solver = 0, the ChemEquil solver will be used,
|
||||||
* and if solver = 1, the
|
* and if solver = 1, the
|
||||||
* MultiPhaseEquil solver will be used (slower than ChemEquil,
|
* MultiPhaseEquil solver will be used (slower than ChemEquil,
|
||||||
|
|
|
||||||
|
|
@ -346,7 +346,7 @@ public:
|
||||||
}
|
}
|
||||||
|
|
||||||
//! Equilibrate the solution using the current element abundances
|
//! Equilibrate the solution using the current element abundances
|
||||||
//! storred in the MultiPhase object
|
//! stored in the MultiPhase object
|
||||||
/*!
|
/*!
|
||||||
* Use the vcs algorithm to equilibrate the current multiphase
|
* Use the vcs algorithm to equilibrate the current multiphase
|
||||||
* mixture.
|
* mixture.
|
||||||
|
|
@ -379,7 +379,7 @@ public:
|
||||||
int maxsteps = VCS_MAXSTEPS, int loglevel=-99);
|
int maxsteps = VCS_MAXSTEPS, int loglevel=-99);
|
||||||
|
|
||||||
//! Equilibrate the solution using the current element abundances
|
//! Equilibrate the solution using the current element abundances
|
||||||
//! storred in the MultiPhase object using constant T and P
|
//! stored in the MultiPhase object using constant T and P
|
||||||
/*!
|
/*!
|
||||||
* Use the vcs algorithm to equilibrate the current multiphase
|
* Use the vcs algorithm to equilibrate the current multiphase
|
||||||
* mixture.
|
* mixture.
|
||||||
|
|
@ -409,12 +409,12 @@ public:
|
||||||
int maxsteps = VCS_MAXSTEPS, int loglevel=-99);
|
int maxsteps = VCS_MAXSTEPS, int loglevel=-99);
|
||||||
|
|
||||||
//! Equilibrate the solution using the current element abundances
|
//! Equilibrate the solution using the current element abundances
|
||||||
//! storred in the MultiPhase object using either constant H and P
|
//! stored in the MultiPhase object using either constant H and P
|
||||||
//! or constant U and P.
|
//! or constant U and P.
|
||||||
/*!
|
/*!
|
||||||
* Use the vcs algorithm to equilibrate the current multiphase
|
* Use the vcs algorithm to equilibrate the current multiphase
|
||||||
* mixture. The pressure of the calculation is taken from
|
* mixture. The pressure of the calculation is taken from
|
||||||
* the current pressure storred with the MultiPhase object.
|
* the current pressure stored with the MultiPhase object.
|
||||||
*
|
*
|
||||||
* @param Htarget Value of the total mixture enthalpy or total
|
* @param Htarget Value of the total mixture enthalpy or total
|
||||||
* internal energy that will be
|
* internal energy that will be
|
||||||
|
|
@ -463,11 +463,11 @@ public:
|
||||||
int maxsteps = VCS_MAXSTEPS, int loglevel=-99);
|
int maxsteps = VCS_MAXSTEPS, int loglevel=-99);
|
||||||
|
|
||||||
//! Equilibrate the solution using the current element abundances
|
//! Equilibrate the solution using the current element abundances
|
||||||
//! storred in the MultiPhase object using constant S and P.
|
//! stored in the MultiPhase object using constant S and P.
|
||||||
/*!
|
/*!
|
||||||
* Use the vcs algorithm to equilibrate the current multiphase
|
* Use the vcs algorithm to equilibrate the current multiphase
|
||||||
* mixture. The pressure of the calculation is taken from
|
* mixture. The pressure of the calculation is taken from
|
||||||
* the current pressure storred with the MultiPhase object.
|
* the current pressure stored with the MultiPhase object.
|
||||||
*
|
*
|
||||||
* @param Starget Value of the total mixture entropy
|
* @param Starget Value of the total mixture entropy
|
||||||
* that will be
|
* that will be
|
||||||
|
|
@ -515,12 +515,12 @@ public:
|
||||||
|
|
||||||
|
|
||||||
//! Equilibrate the solution using the current element abundances
|
//! Equilibrate the solution using the current element abundances
|
||||||
//! storred in the MultiPhase object using constant V and constant
|
//! stored in the MultiPhase object using constant V and constant
|
||||||
//! T, H, U, or S.
|
//! T, H, U, or S.
|
||||||
/*!
|
/*!
|
||||||
* Use the vcs algorithm to equilibrate the current multiphase
|
* Use the vcs algorithm to equilibrate the current multiphase
|
||||||
* mixture. The pressure of the calculation is taken from
|
* mixture. The pressure of the calculation is taken from
|
||||||
* the current pressure storred with the MultiPhase object.
|
* the current pressure stored with the MultiPhase object.
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
* @param XY Integer flag indicating what is held constant.
|
* @param XY Integer flag indicating what is held constant.
|
||||||
|
|
@ -592,7 +592,7 @@ public:
|
||||||
*/
|
*/
|
||||||
size_t numComponents() const;
|
size_t numComponents() const;
|
||||||
|
|
||||||
//! Reports the number of element contraints in the equilibration problem
|
//! Reports the number of element constraints in the equilibration problem
|
||||||
/*!
|
/*!
|
||||||
* @return returns the number of element constraints. If an equilibrium
|
* @return returns the number of element constraints. If an equilibrium
|
||||||
* problem hasn't been solved yet, it returns -1.
|
* problem hasn't been solved yet, it returns -1.
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,7 @@
|
||||||
* Defines and definitions within the vcs package
|
* Defines and definitions within the vcs package
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -143,14 +143,14 @@ namespace VCSnonideal
|
||||||
//! Species is a major species
|
//! Species is a major species
|
||||||
/*!
|
/*!
|
||||||
* A major species is either a species in a multicomponent phase with
|
* A major species is either a species in a multicomponent phase with
|
||||||
* significant concentration or its a Stoich Phase
|
* significant concentration or it's a Stoich Phase
|
||||||
*/
|
*/
|
||||||
#define VCS_SPECIES_MAJOR 1
|
#define VCS_SPECIES_MAJOR 1
|
||||||
|
|
||||||
//! Species is a major species
|
//! Species is a major species
|
||||||
/*!
|
/*!
|
||||||
* A major species is either a species in a multicomponent phase with
|
* A major species is either a species in a multicomponent phase with
|
||||||
* significant concentration or its a Stoich Phase
|
* significant concentration or it's a Stoich Phase
|
||||||
*/
|
*/
|
||||||
#define VCS_SPECIES_MINOR 0
|
#define VCS_SPECIES_MINOR 0
|
||||||
|
|
||||||
|
|
@ -215,7 +215,7 @@ namespace VCSnonideal
|
||||||
//! but species concentration is zero due to stoich constraint
|
//! but species concentration is zero due to stoich constraint
|
||||||
/*!
|
/*!
|
||||||
* The species lies in a multicomponent phase which currently does exist. Its concentration is currently
|
* The species lies in a multicomponent phase which currently does exist. Its concentration is currently
|
||||||
* identically zero, though the phase exists. This is a permament condition due to stoich constraints.
|
* identically zero, though the phase exists. This is a permanent condition due to stoich constraints.
|
||||||
*
|
*
|
||||||
* An example of this would be a species that contains Ni. But,
|
* An example of this would be a species that contains Ni. But,
|
||||||
* the amount of Ni elements in the current problem statement is exactly zero.
|
* the amount of Ni elements in the current problem statement is exactly zero.
|
||||||
|
|
@ -336,7 +336,7 @@ namespace VCSnonideal
|
||||||
* We seek here to say that some functional groups or ionic states should be
|
* We seek here to say that some functional groups or ionic states should be
|
||||||
* treated as if they are separate elements given the time scale of the problem.
|
* treated as if they are separate elements given the time scale of the problem.
|
||||||
* This will be abs positive constraint. We have not implemented any examples yet.
|
* This will be abs positive constraint. We have not implemented any examples yet.
|
||||||
* A requirement will be that we must be able to add and subtract these contraints.
|
* A requirement will be that we must be able to add and subtract these constraints.
|
||||||
*/
|
*/
|
||||||
#define VCS_ELEM_TYPE_KINETICFROZEN 4
|
#define VCS_ELEM_TYPE_KINETICFROZEN 4
|
||||||
|
|
||||||
|
|
@ -375,7 +375,7 @@ namespace VCSnonideal
|
||||||
/*!
|
/*!
|
||||||
* @name Types of State Calculations within VCS
|
* @name Types of State Calculations within VCS
|
||||||
* These values determine where the
|
* These values determine where the
|
||||||
* results are storred within the VCS_SOLVE
|
* results are stored within the VCS_SOLVE
|
||||||
* object.
|
* object.
|
||||||
* @{
|
* @{
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -534,7 +534,7 @@ public:
|
||||||
* 4 SFLUX_TRANSIENT
|
* 4 SFLUX_TRANSIENT
|
||||||
* The default is -1, which means that the program
|
* The default is -1, which means that the program
|
||||||
* will decide.
|
* will decide.
|
||||||
* @param timeScaleOverride When a psuedo transient is
|
* @param timeScaleOverride When a pseudo transient is
|
||||||
* selected this value can be used to override
|
* selected this value can be used to override
|
||||||
* the default time scale for integration which
|
* the default time scale for integration which
|
||||||
* is one.
|
* is one.
|
||||||
|
|
@ -611,7 +611,7 @@ public:
|
||||||
*
|
*
|
||||||
* While conceptually not needed since kinetics is consistent with thermo when taken as a whole,
|
* While conceptually not needed since kinetics is consistent with thermo when taken as a whole,
|
||||||
* in practice it has found to be very useful to turn off the creation of phases which shouldn't
|
* in practice it has found to be very useful to turn off the creation of phases which shouldn't
|
||||||
* be forming. Typically thais can reduce the oscillations in phase formation and destruction
|
* be forming. Typically this can reduce the oscillations in phase formation and destruction
|
||||||
* which are observed.
|
* which are observed.
|
||||||
*
|
*
|
||||||
* @param iphase Index of the phase. This is the order within the internal thermo vector object
|
* @param iphase Index of the phase. This is the order within the internal thermo vector object
|
||||||
|
|
@ -693,7 +693,7 @@ protected:
|
||||||
|
|
||||||
|
|
||||||
//! m_rrxn is a vector of maps, containing the reactant
|
//! m_rrxn is a vector of maps, containing the reactant
|
||||||
//! stochiometric coefficient information
|
//! stoichiometric coefficient information
|
||||||
/*!
|
/*!
|
||||||
* m_rrxn has a length
|
* m_rrxn has a length
|
||||||
* equal to the total number of species in the kinetics
|
* equal to the total number of species in the kinetics
|
||||||
|
|
@ -706,7 +706,7 @@ protected:
|
||||||
mutable std::vector<std::map<size_t, doublereal> > m_rrxn;
|
mutable std::vector<std::map<size_t, doublereal> > m_rrxn;
|
||||||
|
|
||||||
//! m_prxn is a vector of maps, containing the reactant
|
//! m_prxn is a vector of maps, containing the reactant
|
||||||
//! stochiometric coefficient information
|
//! stoichiometric coefficient information
|
||||||
/**
|
/**
|
||||||
* m_prxn is a vector of maps. m_prxn has a length
|
* m_prxn is a vector of maps. m_prxn has a length
|
||||||
* equal to the total number of species in the kinetics
|
* equal to the total number of species in the kinetics
|
||||||
|
|
@ -777,7 +777,7 @@ protected:
|
||||||
|
|
||||||
//! Vector temporary
|
//! Vector temporary
|
||||||
/*!
|
/*!
|
||||||
* Length is number of reactions. it's used to store the
|
* Length is number of reactions. It's used to store the
|
||||||
* voltage contribution to the activation energy.
|
* voltage contribution to the activation energy.
|
||||||
*/
|
*/
|
||||||
vector_fp m_rwork;
|
vector_fp m_rwork;
|
||||||
|
|
@ -806,7 +806,7 @@ protected:
|
||||||
//! Vector of reaction indexes specifying the id of the current transfer reactions
|
//! Vector of reaction indexes specifying the id of the current transfer reactions
|
||||||
//! in the mechanism
|
//! in the mechanism
|
||||||
/*!
|
/*!
|
||||||
* Vector of reaction indecices which involve current transfers. This provides
|
* Vector of reaction indices which involve current transfers. This provides
|
||||||
* an index into the m_beta array.
|
* an index into the m_beta array.
|
||||||
*
|
*
|
||||||
* irxn = m_ctrxn[i]
|
* irxn = m_ctrxn[i]
|
||||||
|
|
|
||||||
|
|
@ -29,7 +29,7 @@ class ReactionData;
|
||||||
///
|
///
|
||||||
/// A kinetics manager is a C++ class that implements a kinetics
|
/// A kinetics manager is a C++ class that implements a kinetics
|
||||||
/// model; a kinetics model is a set of mathematical equation
|
/// model; a kinetics model is a set of mathematical equation
|
||||||
/// describing how various kinetic quanities are to be computed --
|
/// describing how various kinetic quantities are to be computed --
|
||||||
/// reaction rates, species production rates, etc. Many different
|
/// reaction rates, species production rates, etc. Many different
|
||||||
/// kinetics models might be defined to handle different types of
|
/// kinetics models might be defined to handle different types of
|
||||||
/// kinetic processes. For example, one kinetics model might use
|
/// kinetic processes. For example, one kinetics model might use
|
||||||
|
|
@ -187,7 +187,7 @@ public:
|
||||||
* own the ThermoPhase objects. After a duplication, we need to point to different
|
* own the ThermoPhase objects. After a duplication, we need to point to different
|
||||||
* ThermoPhase objects.
|
* ThermoPhase objects.
|
||||||
*
|
*
|
||||||
* We check that the ThermoPhase objects are alligned in the same order and have
|
* We check that the ThermoPhase objects are aligned in the same order and have
|
||||||
* the following identical properties to the ones that they are replacing.
|
* the following identical properties to the ones that they are replacing.
|
||||||
* id()
|
* id()
|
||||||
* eosType()
|
* eosType()
|
||||||
|
|
@ -256,7 +256,7 @@ public:
|
||||||
* This returns the integer index of the phase which has
|
* This returns the integer index of the phase which has
|
||||||
* ThermoPhase type cSurf. For heterogeneous mechanisms, this
|
* ThermoPhase type cSurf. For heterogeneous mechanisms, this
|
||||||
* identifies the one surface phase. For homogeneous
|
* identifies the one surface phase. For homogeneous
|
||||||
* mechanisms, this reurns -1.
|
* mechanisms, this returns -1.
|
||||||
*/
|
*/
|
||||||
size_t surfacePhaseIndex() {
|
size_t surfacePhaseIndex() {
|
||||||
return m_surfphase;
|
return m_surfphase;
|
||||||
|
|
@ -353,7 +353,7 @@ public:
|
||||||
* flat arrays, with the species of each phases following one
|
* flat arrays, with the species of each phases following one
|
||||||
* another, in the order the phases were added. This method
|
* another, in the order the phases were added. This method
|
||||||
* is useful to find the value for a particular species of a
|
* is useful to find the value for a particular species of a
|
||||||
* particular phase in arrrays returned from methods like
|
* particular phase in arrays returned from methods like
|
||||||
* getCreationRates that return an array of species-specific
|
* getCreationRates that return an array of species-specific
|
||||||
* quantities.
|
* quantities.
|
||||||
*
|
*
|
||||||
|
|
@ -794,7 +794,7 @@ public:
|
||||||
* on many issues. @todo DGG: recommend changing name to
|
* on many issues. @todo DGG: recommend changing name to
|
||||||
* getFwdRateCoefficients.
|
* getFwdRateCoefficients.
|
||||||
*
|
*
|
||||||
* @param kfwd Output vector containing the foward reaction rate constants.
|
* @param kfwd Output vector containing the forward reaction rate constants.
|
||||||
* Length: m_ii.
|
* Length: m_ii.
|
||||||
*/
|
*/
|
||||||
virtual void getFwdRateConstants(doublereal* kfwd) {
|
virtual void getFwdRateConstants(doublereal* kfwd) {
|
||||||
|
|
@ -1010,7 +1010,7 @@ protected:
|
||||||
* This is a vector of vectors containing the products for
|
* This is a vector of vectors containing the products for
|
||||||
* each reaction. The outer vector is over the number of
|
* each reaction. The outer vector is over the number of
|
||||||
* reactions, m_ii. The inner vector is a list of species
|
* reactions, m_ii. The inner vector is a list of species
|
||||||
* indeces. If the stoichiometric coefficient for a product is
|
* indices. If the stoichiometric coefficient for a product is
|
||||||
* greater than one, then the reactant is listed contiguously
|
* greater than one, then the reactant is listed contiguously
|
||||||
* in the vector a number of times equal to its stoichiometric
|
* in the vector a number of times equal to its stoichiometric
|
||||||
* coefficient.
|
* coefficient.
|
||||||
|
|
|
||||||
|
|
@ -90,7 +90,7 @@ public:
|
||||||
* - products: (1)
|
* - products: (1)
|
||||||
*
|
*
|
||||||
* @param rxn Reaction number. This number will be used as the index
|
* @param rxn Reaction number. This number will be used as the index
|
||||||
* into the rate of progess vector in the methods below.
|
* into the rate of progress vector in the methods below.
|
||||||
* @param reactants vector of integer reactant indices
|
* @param reactants vector of integer reactant indices
|
||||||
* @param products vector of integer product indices
|
* @param products vector of integer product indices
|
||||||
* @param reversible true if the reaction is reversible, false otherwise
|
* @param reversible true if the reaction is reversible, false otherwise
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
* This file contains routines which are global routines, i.e.,
|
* This file contains routines which are global routines, i.e.,
|
||||||
* not part of any object. These routine take as input, ctml
|
* not part of any object. These routine take as input, ctml
|
||||||
* pointers to data, and pointers to %Cantera objects. The purpose
|
* pointers to data, and pointers to %Cantera objects. The purpose
|
||||||
* of these routines is to intialize the %Cantera objects with data
|
* of these routines is to initialize the %Cantera objects with data
|
||||||
* from the ctml tree structures.
|
* from the ctml tree structures.
|
||||||
*/
|
*/
|
||||||
// Copyright 2002 California Institute of Technology
|
// Copyright 2002 California Institute of Technology
|
||||||
|
|
@ -106,10 +106,10 @@ bool getReagents(const XML_Node& rxn, kinetics_t& kin, int rp,
|
||||||
*
|
*
|
||||||
* @param kf XML_Node containing information about the rate coefficients.
|
* @param kf XML_Node containing information about the rate coefficients.
|
||||||
* @param kin kinetics manager
|
* @param kin kinetics manager
|
||||||
* @param rdata ReactionData referece
|
* @param rdata ReactionData reference
|
||||||
* @param negA Boolean indicating whether negative A's are ok.
|
* @param negA Boolean indicating whether negative A's are ok.
|
||||||
*
|
*
|
||||||
* Trigger anexception for negative A unless specifically authorized.
|
* Trigger an exception for negative A unless specifically authorized.
|
||||||
*
|
*
|
||||||
* @ingroup kineticsmgr
|
* @ingroup kineticsmgr
|
||||||
*/
|
*/
|
||||||
|
|
@ -193,7 +193,7 @@ bool importKinetics(const XML_Node& phase, std::vector<ThermoPhase*> th,
|
||||||
//!Build a single-phase ThermoPhase object with associated kinetics mechanism.
|
//!Build a single-phase ThermoPhase object with associated kinetics mechanism.
|
||||||
/*!
|
/*!
|
||||||
* In a single call, this routine initializes a ThermoPhase object and a
|
* In a single call, this routine initializes a ThermoPhase object and a
|
||||||
* homogenous kinetics object for a phase.
|
* homogeneous kinetics object for a phase.
|
||||||
*
|
*
|
||||||
* @param root pointer to the XML tree which will be searched to find the
|
* @param root pointer to the XML tree which will be searched to find the
|
||||||
* XML phase element.
|
* XML phase element.
|
||||||
|
|
@ -201,7 +201,7 @@ bool importKinetics(const XML_Node& phase, std::vector<ThermoPhase*> th,
|
||||||
* @param id Name of the phase to be searched for.
|
* @param id Name of the phase to be searched for.
|
||||||
* @param nm Name of the XML element. Should be "phase"
|
* @param nm Name of the XML element. Should be "phase"
|
||||||
* @param th Pointer to a bare ThermoPhase object, which will be initialized
|
* @param th Pointer to a bare ThermoPhase object, which will be initialized
|
||||||
* by this operaton.
|
* by this operation.
|
||||||
* @param k Pointer to a bare Kinetics object, which will be initialized
|
* @param k Pointer to a bare Kinetics object, which will be initialized
|
||||||
* by this operation to a homogeneous kinetics manager
|
* by this operation to a homogeneous kinetics manager
|
||||||
*
|
*
|
||||||
|
|
@ -236,7 +236,7 @@ bool buildSolutionFromXML(XML_Node& root, std::string id, std::string nm,
|
||||||
* species database for the phase to be found
|
* species database for the phase to be found
|
||||||
*
|
*
|
||||||
* @return
|
* @return
|
||||||
* Returns a pointer to teh XML node containing the species data.
|
* Returns a pointer to the XML node containing the species data.
|
||||||
*
|
*
|
||||||
* @ingroup inputfiles
|
* @ingroup inputfiles
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -31,7 +31,7 @@ namespace Cantera
|
||||||
* Add-ons are available. However, they are not included here. Instead we just use the
|
* Add-ons are available. However, they are not included here. Instead we just use the
|
||||||
* stock LU decompositions.
|
* stock LU decompositions.
|
||||||
*
|
*
|
||||||
* This class is a derived class of the base class GeneralMatrix. However, withinin
|
* This class is a derived class of the base class GeneralMatrix. However, within
|
||||||
* the oneD directory, the class is used as is, without reference to the GeneralMatrix
|
* the oneD directory, the class is used as is, without reference to the GeneralMatrix
|
||||||
* base type.
|
* base type.
|
||||||
*/
|
*/
|
||||||
|
|
@ -53,7 +53,7 @@ public:
|
||||||
* @param n size of the square matrix
|
* @param n size of the square matrix
|
||||||
* @param kl band size on the lower portion of the matrix
|
* @param kl band size on the lower portion of the matrix
|
||||||
* @param ku band size on the upper portion of the matrix
|
* @param ku band size on the upper portion of the matrix
|
||||||
* @param v intial value of all matrix components.
|
* @param v initial value of all matrix components.
|
||||||
*/
|
*/
|
||||||
BandMatrix(size_t n, size_t kl, size_t ku, doublereal v = 0.0);
|
BandMatrix(size_t n, size_t kl, size_t ku, doublereal v = 0.0);
|
||||||
|
|
||||||
|
|
@ -79,7 +79,7 @@ public:
|
||||||
* @param n size of the square matrix
|
* @param n size of the square matrix
|
||||||
* @param kl band size on the lower portion of the matrix
|
* @param kl band size on the lower portion of the matrix
|
||||||
* @param ku band size on the upper portion of the matrix
|
* @param ku band size on the upper portion of the matrix
|
||||||
* @param v intial value of all matrix components.
|
* @param v initial value of all matrix components.
|
||||||
*/
|
*/
|
||||||
void resize(size_t n, size_t kl, size_t ku, doublereal v = 0.0);
|
void resize(size_t n, size_t kl, size_t ku, doublereal v = 0.0);
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -81,8 +81,8 @@ public:
|
||||||
|
|
||||||
//! Routine to determine if two functions are the same.
|
//! Routine to determine if two functions are the same.
|
||||||
/*!
|
/*!
|
||||||
* Two functions are the same if they are teh same function.
|
* Two functions are the same if they are the same function.
|
||||||
* This means that the ID and storred constant is the same.
|
* This means that the ID and stored constant is the same.
|
||||||
* This means that the m_f1 and m_f2 are identical if they
|
* This means that the m_f1 and m_f2 are identical if they
|
||||||
* are non-null.
|
* are non-null.
|
||||||
*/
|
*/
|
||||||
|
|
@ -94,10 +94,10 @@ public:
|
||||||
virtual std::string write(std::string arg) const;
|
virtual std::string write(std::string arg) const;
|
||||||
|
|
||||||
|
|
||||||
//! accessor function for the storred constant
|
//! accessor function for the stored constant
|
||||||
doublereal c() const;
|
doublereal c() const;
|
||||||
|
|
||||||
//! Function to set the storred constant
|
//! Function to set the stored constant
|
||||||
void setC(doublereal c);
|
void setC(doublereal c);
|
||||||
|
|
||||||
//! accessor function for m_f1
|
//! accessor function for m_f1
|
||||||
|
|
|
||||||
|
|
@ -9,7 +9,7 @@
|
||||||
* $Revision: 776 $
|
* $Revision: 776 $
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
* Copyright 2004 Sandia Corporation. Under the terms of Contract
|
||||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
* retains certain rights in this software.
|
* retains certain rights in this software.
|
||||||
* See file License.txt for licensing information.
|
* See file License.txt for licensing information.
|
||||||
|
|
|
||||||
|
|
@ -10,7 +10,7 @@
|
||||||
* $Revision$
|
* $Revision$
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
* Copyright 2004 Sandia Corporation. Under the terms of Contract
|
||||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
* retains certain rights in this software.
|
* retains certain rights in this software.
|
||||||
* See file License.txt for licensing information.
|
* See file License.txt for licensing information.
|
||||||
|
|
@ -218,7 +218,7 @@ public:
|
||||||
|
|
||||||
//! Compute the current residual
|
//! Compute the current residual
|
||||||
/*!
|
/*!
|
||||||
* The current value of the residual is storred in the internal work array m_resid, which is defined
|
* The current value of the residual is stored in the internal work array m_resid, which is defined
|
||||||
* as mutable
|
* as mutable
|
||||||
*
|
*
|
||||||
* @param time_curr Value of the time
|
* @param time_curr Value of the time
|
||||||
|
|
@ -288,7 +288,7 @@ public:
|
||||||
*
|
*
|
||||||
* Internal input
|
* Internal input
|
||||||
* ---------------
|
* ---------------
|
||||||
* internal m_resid Storred residual is used as input
|
* internal m_resid Stored residual is used as input
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
* @return Returns the result code from lapack. A zero means success. Anything
|
* @return Returns the result code from lapack. A zero means success. Anything
|
||||||
|
|
@ -496,7 +496,7 @@ public:
|
||||||
* @param time_curr Current physical time
|
* @param time_curr Current physical time
|
||||||
* @param y_n_curr Base value of the solution before any steps
|
* @param y_n_curr Base value of the solution before any steps
|
||||||
* are taken
|
* are taken
|
||||||
* @param ydot_n_curr Base value of the time derivative of teh
|
* @param ydot_n_curr Base value of the time derivative of the
|
||||||
* solution
|
* solution
|
||||||
* @param step_1 Initial step suggested.
|
* @param step_1 Initial step suggested.
|
||||||
* @param y_n_1 Value of y1, the suggested solution after damping
|
* @param y_n_1 Value of y1, the suggested solution after damping
|
||||||
|
|
@ -741,7 +741,7 @@ public:
|
||||||
*
|
*
|
||||||
* @param time_curr Current time
|
* @param time_curr Current time
|
||||||
* @param ydot0 INPUT Current value of the derivative of the solution vector
|
* @param ydot0 INPUT Current value of the derivative of the solution vector
|
||||||
* @param ydot1 INPUT Time derivates of solution at the conditions which are evalulated for success
|
* @param ydot1 INPUT Time derivates of solution at the conditions which are evaluated for success
|
||||||
* @param numTrials OUTPUT Counter for the number of residual evaluations
|
* @param numTrials OUTPUT Counter for the number of residual evaluations
|
||||||
*/
|
*/
|
||||||
void descentComparison(doublereal time_curr ,doublereal* ydot0, doublereal* ydot1, int& numTrials);
|
void descentComparison(doublereal time_curr ,doublereal* ydot0, doublereal* ydot1, int& numTrials);
|
||||||
|
|
@ -839,8 +839,8 @@ public:
|
||||||
* @param y_n_curr INPUT Current value of the solution vector
|
* @param y_n_curr INPUT Current value of the solution vector
|
||||||
* @param ydot_n_curr INPUT Current value of the derivative of the solution vector
|
* @param ydot_n_curr INPUT Current value of the derivative of the solution vector
|
||||||
* @param step_1 INPUT Trial step
|
* @param step_1 INPUT Trial step
|
||||||
* @param y_n_1 OUTPUT Solution values at the conditions which are evalulated for success
|
* @param y_n_1 OUTPUT Solution values at the conditions which are evaluated for success
|
||||||
* @param ydot_n_1 OUTPUT Time derivates of solution at the conditions which are evalulated for success
|
* @param ydot_n_1 OUTPUT Time derivates of solution at the conditions which are evaluated for success
|
||||||
* @param trustDeltaOld INPUT Value of the trust length at the old conditions
|
* @param trustDeltaOld INPUT Value of the trust length at the old conditions
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
|
|
@ -1148,7 +1148,7 @@ private:
|
||||||
|
|
||||||
//! Copy of the jacobian that doesn't get overwritten when the inverse is determined
|
//! Copy of the jacobian that doesn't get overwritten when the inverse is determined
|
||||||
/*!
|
/*!
|
||||||
* The jacobian storred here is the raw matrix, before any row or column scaling is carried out
|
* The jacobian stored here is the raw matrix, before any row or column scaling is carried out
|
||||||
*/
|
*/
|
||||||
Cantera::GeneralMatrix* jacCopyPtr_;
|
Cantera::GeneralMatrix* jacCopyPtr_;
|
||||||
|
|
||||||
|
|
@ -1257,7 +1257,7 @@ private:
|
||||||
//! Factor indicating how much trust region has been changed next iteration - output variable
|
//! Factor indicating how much trust region has been changed next iteration - output variable
|
||||||
doublereal NextTrustFactor_;
|
doublereal NextTrustFactor_;
|
||||||
|
|
||||||
//! Boolean indicating that the residual weights have been reevalulated this iteration - output variable
|
//! Boolean indicating that the residual weights have been reevaluated this iteration - output variable
|
||||||
bool ResidWtsReevaluated_;
|
bool ResidWtsReevaluated_;
|
||||||
|
|
||||||
//! Expected DResid_dS for the steepest descent path - output variable
|
//! Expected DResid_dS for the steepest descent path - output variable
|
||||||
|
|
|
||||||
|
|
@ -10,7 +10,7 @@
|
||||||
*
|
*
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
* Copyright 2004 Sandia Corporation. Under the terms of Contract
|
||||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
* retains certain rights in this software.
|
* retains certain rights in this software.
|
||||||
* See file License.txt for licensing information.
|
* See file License.txt for licensing information.
|
||||||
|
|
@ -204,7 +204,7 @@ public:
|
||||||
virtual int evalTimeTrackingEqns(const doublereal t, const doublereal delta_t, const doublereal* const y,
|
virtual int evalTimeTrackingEqns(const doublereal t, const doublereal delta_t, const doublereal* const y,
|
||||||
const doublereal* const ydot);
|
const doublereal* const ydot);
|
||||||
|
|
||||||
//! Evalulate any stopping criteria other than a final time limit
|
//! Evaluate any stopping criteria other than a final time limit
|
||||||
/*!
|
/*!
|
||||||
* If we are to stop the time integration for any reason other than reaching a final time limit, tout,
|
* If we are to stop the time integration for any reason other than reaching a final time limit, tout,
|
||||||
* provide a test here. This call is made at the end of every succesful time step iteration
|
* provide a test here. This call is made at the end of every succesful time step iteration
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
* $Id$
|
* $Id$
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
* Copyright 2004 Sandia Corporation. Under the terms of Contract
|
||||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
* retains certain rights in this software.
|
* retains certain rights in this software.
|
||||||
* See file License.txt for licensing information.
|
* See file License.txt for licensing information.
|
||||||
|
|
|
||||||
|
|
@ -8,7 +8,7 @@
|
||||||
* $Revision$
|
* $Revision$
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
* Copyright 2004 Sandia Corporation. Under the terms of Contract
|
||||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
* retains certain rights in this software.
|
* retains certain rights in this software.
|
||||||
* See file License.txt for licensing information.
|
* See file License.txt for licensing information.
|
||||||
|
|
@ -44,7 +44,7 @@ public:
|
||||||
* Create an \c n by \c n matrix, and initialize all elements to \c v.
|
* Create an \c n by \c n matrix, and initialize all elements to \c v.
|
||||||
*
|
*
|
||||||
* @param n size of the square matrix
|
* @param n size of the square matrix
|
||||||
* @param v intial value of all matrix components.
|
* @param v initial value of all matrix components.
|
||||||
*/
|
*/
|
||||||
SquareMatrix(size_t n, doublereal v = 0.0);
|
SquareMatrix(size_t n, doublereal v = 0.0);
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
* $Id$
|
* $Id$
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
* Copyright 2004 Sandia Corporation. Under the terms of Contract
|
||||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
* retains certain rights in this software.
|
* retains certain rights in this software.
|
||||||
* See file License.txt for licensing information.
|
* See file License.txt for licensing information.
|
||||||
|
|
@ -331,7 +331,7 @@ private:
|
||||||
//! Main routine that calculates the current residual and Jacobian
|
//! Main routine that calculates the current residual and Jacobian
|
||||||
/*!
|
/*!
|
||||||
* @param JacCol Vector of pointers to the tops of columns of the
|
* @param JacCol Vector of pointers to the tops of columns of the
|
||||||
* Jacobian to be evalulated.
|
* Jacobian to be evaluated.
|
||||||
* @param resid output Vector of residuals, length = m_neq
|
* @param resid output Vector of residuals, length = m_neq
|
||||||
* @param CSolnSP Vector of species concentrations, unknowns in the
|
* @param CSolnSP Vector of species concentrations, unknowns in the
|
||||||
* problem, length = m_neq. These are tweaked in order
|
* problem, length = m_neq. These are tweaked in order
|
||||||
|
|
@ -405,7 +405,7 @@ private:
|
||||||
*/
|
*/
|
||||||
vector_fp m_CSolnSP;
|
vector_fp m_CSolnSP;
|
||||||
|
|
||||||
//! Saved inital solution vector
|
//! Saved initial solution vector
|
||||||
/*!
|
/*!
|
||||||
* length MAX(1, m_neq)
|
* length MAX(1, m_neq)
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -109,7 +109,7 @@ public:
|
||||||
}
|
}
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Set the Jacobian bandwith for this domain. When class
|
* Set the Jacobian bandwidth for this domain. When class
|
||||||
* OneDim computes the bandwidth of the overall multi-domain
|
* OneDim computes the bandwidth of the overall multi-domain
|
||||||
* problem (in OneDim::resize()), it calls this method for the
|
* problem (in OneDim::resize()), it calls this method for the
|
||||||
* bandwidth of each domain. If setBandwidth has not been
|
* bandwidth of each domain. If setBandwidth has not been
|
||||||
|
|
|
||||||
|
|
@ -117,7 +117,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const;
|
virtual doublereal pressure() const;
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* This method must be reimplemented in derived classes, where it
|
* This method must be reimplemented in derived classes, where it
|
||||||
|
|
@ -395,7 +395,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* @param eosdata An XML_Node object corresponding to
|
* @param eosdata An XML_Node object corresponding to
|
||||||
* the "thermo" entry for this phase in the input file.
|
* the "thermo" entry for this phase in the input file.
|
||||||
|
|
|
||||||
|
|
@ -195,7 +195,7 @@ public:
|
||||||
int atomicNumber = 0,
|
int atomicNumber = 0,
|
||||||
doublereal entropy298 = ENTROPY298_UNKNOWN, int elem_type = CT_ELEM_TYPE_ABSPOS);
|
doublereal entropy298 = ENTROPY298_UNKNOWN, int elem_type = CT_ELEM_TYPE_ABSPOS);
|
||||||
|
|
||||||
//! Adde an element, checking for uniqueness
|
//! Add an element, checking for uniqueness
|
||||||
/*!
|
/*!
|
||||||
* The uniqueness is checked by comparing the string symbol. If
|
* The uniqueness is checked by comparing the string symbol. If
|
||||||
* not unique, nothing is done.
|
* not unique, nothing is done.
|
||||||
|
|
@ -318,7 +318,7 @@ public:
|
||||||
*/
|
*/
|
||||||
std::string speciesName(size_t k) const;
|
std::string speciesName(size_t k) const;
|
||||||
|
|
||||||
/// Return a const referernce to the vector of species names
|
/// Return a const reference to the vector of species names
|
||||||
const std::vector<std::string>& speciesNames() const;
|
const std::vector<std::string>& speciesNames() const;
|
||||||
|
|
||||||
//! This routine returns the size of species k
|
//! This routine returns the size of species k
|
||||||
|
|
|
||||||
|
|
@ -9,7 +9,7 @@
|
||||||
*/
|
*/
|
||||||
|
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -406,7 +406,7 @@ class PDSS_Water;
|
||||||
* In the equations above, the formulas for \f$ A_{Debye} \f$ and \f$ B_{Debye} \f$
|
* In the equations above, the formulas for \f$ A_{Debye} \f$ and \f$ B_{Debye} \f$
|
||||||
* are needed. The %DebyeHuckel object uses two methods for specifying these quantities.
|
* are needed. The %DebyeHuckel object uses two methods for specifying these quantities.
|
||||||
* The default method is to assume that \f$ A_{Debye} \f$ is a constant, given
|
* The default method is to assume that \f$ A_{Debye} \f$ is a constant, given
|
||||||
* in the initialization process, and storred in the
|
* in the initialization process, and stored in the
|
||||||
* member double, m_A_Debye. Optionally, a full water treatment may be employed that makes
|
* member double, m_A_Debye. Optionally, a full water treatment may be employed that makes
|
||||||
* \f$ A_{Debye} \f$ a full function of <I>T</I> and <I>P</I>.
|
* \f$ A_{Debye} \f$ a full function of <I>T</I> and <I>P</I>.
|
||||||
*
|
*
|
||||||
|
|
@ -742,12 +742,12 @@ public:
|
||||||
|
|
||||||
//! Return the thermodynamic pressure (Pa).
|
//! Return the thermodynamic pressure (Pa).
|
||||||
/*!
|
/*!
|
||||||
* For this incompressible system, we return the internally storred
|
* For this incompressible system, we return the internally stored
|
||||||
* independent value of the pressure.
|
* independent value of the pressure.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const;
|
virtual doublereal pressure() const;
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* This method sets the pressure within the object.
|
* This method sets the pressure within the object.
|
||||||
|
|
@ -783,7 +783,7 @@ protected:
|
||||||
virtual void calcDensity();
|
virtual void calcDensity();
|
||||||
|
|
||||||
public:
|
public:
|
||||||
//! Set the internally storred density (gm/m^3) of the phase.
|
//! Set the internally stored density (gm/m^3) of the phase.
|
||||||
/*!
|
/*!
|
||||||
* Overwritten setDensity() function is necessary because the
|
* Overwritten setDensity() function is necessary because the
|
||||||
* density is not an indendent variable.
|
* density is not an indendent variable.
|
||||||
|
|
@ -810,7 +810,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setDensity(const doublereal rho);
|
void setDensity(const doublereal rho);
|
||||||
|
|
||||||
//! Set the internally storred molar density (kmol/m^3) of the phase.
|
//! Set the internally stored molar density (kmol/m^3) of the phase.
|
||||||
/**
|
/**
|
||||||
* Overwritten setMolarDensity() function is necessary because the
|
* Overwritten setMolarDensity() function is necessary because the
|
||||||
* density is not an indendent variable.
|
* density is not an indendent variable.
|
||||||
|
|
@ -1080,7 +1080,7 @@ public:
|
||||||
* For this solution, the partial molar volumes are equal to the
|
* For this solution, the partial molar volumes are equal to the
|
||||||
* constant species molar volumes.
|
* constant species molar volumes.
|
||||||
*
|
*
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -1186,7 +1186,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* @param eosdata An XML_Node object corresponding to
|
* @param eosdata An XML_Node object corresponding to
|
||||||
* the "thermo" entry for this phase in the input file.
|
* the "thermo" entry for this phase in the input file.
|
||||||
|
|
@ -1338,7 +1338,7 @@ public:
|
||||||
//! and pressure (Units = sqrt(kg/gmol))
|
//! and pressure (Units = sqrt(kg/gmol))
|
||||||
/*!
|
/*!
|
||||||
* The default is to assume that it is constant, given
|
* The default is to assume that it is constant, given
|
||||||
* in the initialization process, and storred in the
|
* in the initialization process, and stored in the
|
||||||
* member double, m_A_Debye. Optionally, a full water treatment may be employed that makes
|
* member double, m_A_Debye. Optionally, a full water treatment may be employed that makes
|
||||||
* \f$ A_{Debye} \f$ a full function of T and P.
|
* \f$ A_{Debye} \f$ a full function of T and P.
|
||||||
*
|
*
|
||||||
|
|
@ -1723,7 +1723,7 @@ protected:
|
||||||
* NaCl -> m_speciesCharge_Stoich = -1;
|
* NaCl -> m_speciesCharge_Stoich = -1;
|
||||||
* HSO4- -> H+ + SO42- = -2
|
* HSO4- -> H+ + SO42- = -2
|
||||||
* -> The other charge is calculated.
|
* -> The other charge is calculated.
|
||||||
* For species that aren't ion pairs, its equal to the
|
* For species that aren't ion pairs, it's equal to the
|
||||||
* m_speciesCharge[] value.
|
* m_speciesCharge[] value.
|
||||||
*/
|
*/
|
||||||
vector_fp m_speciesCharge_Stoich;
|
vector_fp m_speciesCharge_Stoich;
|
||||||
|
|
@ -1765,12 +1765,12 @@ private:
|
||||||
private:
|
private:
|
||||||
//! Calculate the log activity coefficients
|
//! Calculate the log activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* This function updates the internally storred
|
* This function updates the internally stored
|
||||||
* natural logarithm of the molality activity coefficients
|
* natural logarithm of the molality activity coefficients
|
||||||
*/
|
*/
|
||||||
void s_update_lnMolalityActCoeff() const;
|
void s_update_lnMolalityActCoeff() const;
|
||||||
|
|
||||||
//! Calculation of temperatue derivative of activity coefficient
|
//! Calculation of temperature derivative of activity coefficient
|
||||||
/*!
|
/*!
|
||||||
* Using internally stored values, this function calculates
|
* Using internally stored values, this function calculates
|
||||||
* the temperature derivative of the logarithm of the
|
* the temperature derivative of the logarithm of the
|
||||||
|
|
@ -1780,7 +1780,7 @@ private:
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
* The solvent activity coefficient is on the molality scale. It's derivative is too.
|
* The solvent activity coefficient is on the molality scale. Its derivative is too.
|
||||||
*/
|
*/
|
||||||
void s_update_dlnMolalityActCoeff_dT() const;
|
void s_update_dlnMolalityActCoeff_dT() const;
|
||||||
|
|
||||||
|
|
@ -1793,7 +1793,7 @@ private:
|
||||||
* We assume that the activity coefficients are current in this routine
|
* We assume that the activity coefficients are current in this routine
|
||||||
*
|
*
|
||||||
* solvent activity coefficient is on the molality
|
* solvent activity coefficient is on the molality
|
||||||
* scale. It's derivatives are too.
|
* scale. Its derivatives are too.
|
||||||
*
|
*
|
||||||
* note: private routine
|
* note: private routine
|
||||||
*/
|
*/
|
||||||
|
|
@ -1809,7 +1809,7 @@ private:
|
||||||
* and A_Debye are current.
|
* and A_Debye are current.
|
||||||
*
|
*
|
||||||
* solvent activity coefficient is on the molality
|
* solvent activity coefficient is on the molality
|
||||||
* scale. It's derivatives are too.
|
* scale. Its derivatives are too.
|
||||||
*/
|
*/
|
||||||
void s_update_dlnMolalityActCoeff_dP() const;
|
void s_update_dlnMolalityActCoeff_dP() const;
|
||||||
};
|
};
|
||||||
|
|
|
||||||
|
|
@ -67,7 +67,7 @@ class ElementRangeError;
|
||||||
* We seek here to say that some functional groups or ionic states should be
|
* We seek here to say that some functional groups or ionic states should be
|
||||||
* treated as if they are separate elements given the time scale of the problem.
|
* treated as if they are separate elements given the time scale of the problem.
|
||||||
* This will be abs positive constraint. We have not implemented any examples yet.
|
* This will be abs positive constraint. We have not implemented any examples yet.
|
||||||
* A requirement will be that we must be able to add and subtract these contraints.
|
* A requirement will be that we must be able to add and subtract these constraints.
|
||||||
*/
|
*/
|
||||||
#define CT_ELEM_TYPE_KINETICFROZEN 4
|
#define CT_ELEM_TYPE_KINETICFROZEN 4
|
||||||
|
|
||||||
|
|
@ -296,7 +296,7 @@ public:
|
||||||
* @param entropy298 Value of the entropy at 298 and 1 bar of the
|
* @param entropy298 Value of the entropy at 298 and 1 bar of the
|
||||||
* element in its most stable form.
|
* element in its most stable form.
|
||||||
* The default is to specify an ENTROPY298_UNKNOWN value,
|
* The default is to specify an ENTROPY298_UNKNOWN value,
|
||||||
* which will cause a throw error if its ever
|
* which will cause a throw error if it's ever
|
||||||
* needed.
|
* needed.
|
||||||
* @param elem_type New elem type to be assigned.
|
* @param elem_type New elem type to be assigned.
|
||||||
* The default is a regular element, CT_ELEM_TYPE_ABSPOS
|
* The default is a regular element, CT_ELEM_TYPE_ABSPOS
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
*/
|
*/
|
||||||
|
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -253,7 +253,7 @@ public:
|
||||||
//! Report the Pressure. Units: Pa.
|
//! Report the Pressure. Units: Pa.
|
||||||
/*!
|
/*!
|
||||||
* For an incompressible substance, the density is independent
|
* For an incompressible substance, the density is independent
|
||||||
* of pressure. This method simply returns the storred
|
* of pressure. This method simply returns the stored
|
||||||
* pressure value.
|
* pressure value.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const;
|
virtual doublereal pressure() const;
|
||||||
|
|
@ -613,7 +613,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* For this phase, the chemical potential is set
|
* For this phase, the chemical potential is set
|
||||||
*
|
*
|
||||||
|
|
|
||||||
|
|
@ -71,7 +71,7 @@ public:
|
||||||
* installed.
|
* installed.
|
||||||
* @param c vector of coefficients for the parameterization.
|
* @param c vector of coefficients for the parameterization.
|
||||||
* This vector is simply passed through to the
|
* This vector is simply passed through to the
|
||||||
* parameterization constructor. It's length depends upon
|
* parameterization constructor. Its length depends upon
|
||||||
* the parameterization.
|
* the parameterization.
|
||||||
* @param minTemp minimum temperature for which this parameterization
|
* @param minTemp minimum temperature for which this parameterization
|
||||||
* is valid.
|
* is valid.
|
||||||
|
|
|
||||||
|
|
@ -12,7 +12,7 @@
|
||||||
* calculating liquid electrolyte thermodynamics.
|
* calculating liquid electrolyte thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -177,7 +177,7 @@ public:
|
||||||
* @{
|
* @{
|
||||||
*/
|
*/
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* This method sets the pressure within the object.
|
* This method sets the pressure within the object.
|
||||||
|
|
@ -418,9 +418,9 @@ public:
|
||||||
/*!
|
/*!
|
||||||
* Frequently, for this class of thermodynamics representations,
|
* Frequently, for this class of thermodynamics representations,
|
||||||
* the excess Volume due to mixing is zero. Here, we set it as
|
* the excess Volume due to mixing is zero. Here, we set it as
|
||||||
* a default. It may be overriden in derived classes.
|
* a default. It may be overridden in derived classes.
|
||||||
*
|
*
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
|
||||||
|
|
@ -9,7 +9,7 @@
|
||||||
* standard states.
|
* standard states.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -340,8 +340,8 @@ class PDSS_Water;
|
||||||
* \end{array}
|
* \end{array}
|
||||||
* \f]
|
* \f]
|
||||||
*
|
*
|
||||||
* <I>a</I> is a subscribt over all anions, <I>c</I> is a subscript extending over all
|
* <I>a</I> is a subscript over all anions, <I>c</I> is a subscript extending over all
|
||||||
* cations, and <I>i</I> is a subscrit that extends over all anions and cations.
|
* cations, and <I>i</I> is a subscript that extends over all anions and cations.
|
||||||
* <I>n</I> is a subscript that extends only over neutral solute molecules.
|
* <I>n</I> is a subscript that extends only over neutral solute molecules.
|
||||||
* The second line contains cross terms where cations affect
|
* The second line contains cross terms where cations affect
|
||||||
* cations and/or cation/anion pairs,
|
* cations and/or cation/anion pairs,
|
||||||
|
|
@ -356,7 +356,7 @@ class PDSS_Water;
|
||||||
* molalities or ionic strengths. However, all coefficients are potentially functions
|
* molalities or ionic strengths. However, all coefficients are potentially functions
|
||||||
* of the temperature and pressure of the solution.
|
* of the temperature and pressure of the solution.
|
||||||
*
|
*
|
||||||
* <I>A</I> is the Debye-Huckel constant. It's specification is described in its own
|
* <I>A</I> is the Debye-Huckel constant. Its specification is described in its own
|
||||||
* section below.
|
* section below.
|
||||||
*
|
*
|
||||||
* \f$ I\f$ is the ionic strength of the solution, and is given by:
|
* \f$ I\f$ is the ionic strength of the solution, and is given by:
|
||||||
|
|
@ -367,7 +367,7 @@ class PDSS_Water;
|
||||||
*
|
*
|
||||||
* In contrast to several other Debye-Huckel implementations (see \ref DebyeHuckel), the
|
* In contrast to several other Debye-Huckel implementations (see \ref DebyeHuckel), the
|
||||||
* parameter \f$ b\f$ in the above equation is a constant that
|
* parameter \f$ b\f$ in the above equation is a constant that
|
||||||
* doesn not vary with respect to ion idenity. This is an important simplification
|
* does not vary with respect to ion identity. This is an important simplification
|
||||||
* as it avoids troubles with satisfaction of the Gibbs-Duhem analysis.
|
* as it avoids troubles with satisfaction of the Gibbs-Duhem analysis.
|
||||||
*
|
*
|
||||||
* The function \f$ Z \f$ is given by
|
* The function \f$ Z \f$ is given by
|
||||||
|
|
@ -392,12 +392,12 @@ class PDSS_Water;
|
||||||
* The formulation for \f$ B_{ca}\f$ combined with the formulation of the
|
* The formulation for \f$ B_{ca}\f$ combined with the formulation of the
|
||||||
* Debye-Huckel term in the eqn. for the excess Gibbs free energy stems
|
* Debye-Huckel term in the eqn. for the excess Gibbs free energy stems
|
||||||
* essentially from an empirical fit to the ionic strength dependent data
|
* essentially from an empirical fit to the ionic strength dependent data
|
||||||
* based over a wide sampling of binary electroyte systems. \f$ C_{ca} \f$,
|
* based over a wide sampling of binary electrolyte systems. \f$ C_{ca} \f$,
|
||||||
* \f$ \lambda_{nc} \f$, \f$ \lambda_{na} \f$, \f$ \lambda_{nn} \f$,
|
* \f$ \lambda_{nc} \f$, \f$ \lambda_{na} \f$, \f$ \lambda_{nn} \f$,
|
||||||
* \f$ \Psi_{c{c'}a} \f$, \f$ \Psi_{a{a'}c} \f$ are experimentally derived
|
* \f$ \Psi_{c{c'}a} \f$, \f$ \Psi_{a{a'}c} \f$ are experimentally derived
|
||||||
* coefficients that may have pressure and/or temperature dependencies.
|
* coefficients that may have pressure and/or temperature dependencies.
|
||||||
* The \f$ \Phi_{c{c'}} \f$ and \f$ \Phi_{a{a'}} \f$ formulations are
|
* The \f$ \Phi_{c{c'}} \f$ and \f$ \Phi_{a{a'}} \f$ formulations are
|
||||||
* slightly more complicated. \f$ b \f$ is a univeral
|
* slightly more complicated. \f$ b \f$ is a universal
|
||||||
* constant defined to be equal to \f$ 1.2\ kg^{1/2}\ gmol^{-1/2} \f$. The exponential
|
* constant defined to be equal to \f$ 1.2\ kg^{1/2}\ gmol^{-1/2} \f$. The exponential
|
||||||
* coefficient \f$ \alpha^{(1)}_{ca} \f$ is usually
|
* coefficient \f$ \alpha^{(1)}_{ca} \f$ is usually
|
||||||
* fixed at \f$ \alpha^{(1)}_{ca} = 2.0\ kg^{1/2} gmol^{-1/2}\f$
|
* fixed at \f$ \alpha^{(1)}_{ca} = 2.0\ kg^{1/2} gmol^{-1/2}\f$
|
||||||
|
|
@ -712,7 +712,7 @@ class PDSS_Water;
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
* \f$ \Theta_{ij} \f$ is the small virial coefficient expansion term.
|
* \f$ \Theta_{ij} \f$ is the small virial coefficient expansion term.
|
||||||
* Dependent in general on temperature and pressure, it's ionic
|
* Dependent in general on temperature and pressure, its ionic
|
||||||
* strength dependence is ignored in Pitzer's approach.
|
* strength dependence is ignored in Pitzer's approach.
|
||||||
* \f$ \,^E\Theta_{ij}(I) \f$ accounts for the electrostatic
|
* \f$ \,^E\Theta_{ij}(I) \f$ accounts for the electrostatic
|
||||||
* unsymmetrical mixing effects and is dependent only on the
|
* unsymmetrical mixing effects and is dependent only on the
|
||||||
|
|
@ -884,7 +884,7 @@ class PDSS_Water;
|
||||||
* In the equations above, the formula for \f$ A_{Debye} \f$
|
* In the equations above, the formula for \f$ A_{Debye} \f$
|
||||||
* is needed. The %HMWSoln object uses two methods for specifying these quantities.
|
* is needed. The %HMWSoln object uses two methods for specifying these quantities.
|
||||||
* The default method is to assume that \f$ A_{Debye} \f$ is a constant, given
|
* The default method is to assume that \f$ A_{Debye} \f$ is a constant, given
|
||||||
* in the initialization process, and storred in the
|
* in the initialization process, and stored in the
|
||||||
* member double, m_A_Debye. Optionally, a full water treatment may be employed that makes
|
* member double, m_A_Debye. Optionally, a full water treatment may be employed that makes
|
||||||
* \f$ A_{Debye} \f$ a full function of <I>T</I> and <I>P</I> and creates nontrivial entries for
|
* \f$ A_{Debye} \f$ a full function of <I>T</I> and <I>P</I> and creates nontrivial entries for
|
||||||
* the excess heat capacity, enthalpy, and excess volumes of solution.
|
* the excess heat capacity, enthalpy, and excess volumes of solution.
|
||||||
|
|
@ -1073,7 +1073,7 @@ class PDSS_Water;
|
||||||
* C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}
|
* C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}
|
||||||
* \f]
|
* \f]
|
||||||
*
|
*
|
||||||
* The generalized activity concentration of the solvent has the same units, but its a simpler form
|
* The generalized activity concentration of the solvent has the same units, but it's a simpler form
|
||||||
*
|
*
|
||||||
* \f[
|
* \f[
|
||||||
* C_o^a = C^o_o a_o
|
* C_o^a = C^o_o a_o
|
||||||
|
|
@ -1107,7 +1107,7 @@ class PDSS_Water;
|
||||||
* <HR>
|
* <HR>
|
||||||
*
|
*
|
||||||
* The constructor for this phase is now located in the default ThermoFactory
|
* The constructor for this phase is now located in the default ThermoFactory
|
||||||
* for %Cantera. The following code snipet may be used to initialize the phase
|
* for %Cantera. The following code snippet may be used to initialize the phase
|
||||||
* using the default construction technique within %Cantera.
|
* using the default construction technique within %Cantera.
|
||||||
*
|
*
|
||||||
* @code
|
* @code
|
||||||
|
|
@ -1288,7 +1288,7 @@ public:
|
||||||
*/
|
*/
|
||||||
HMWSoln(const HMWSoln& right);
|
HMWSoln(const HMWSoln& right);
|
||||||
|
|
||||||
//! Asignment operator
|
//! Assignment operator
|
||||||
/*!
|
/*!
|
||||||
* Assignment operator for the object. Constructed
|
* Assignment operator for the object. Constructed
|
||||||
* object will be a clone of this object, but will
|
* object will be a clone of this object, but will
|
||||||
|
|
@ -1444,12 +1444,12 @@ public:
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Pressure. Units: Pa.
|
* Pressure. Units: Pa.
|
||||||
* For this incompressible system, we return the internally storred
|
* For this incompressible system, we return the internally stored
|
||||||
* independent value of the pressure.
|
* independent value of the pressure.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const;
|
virtual doublereal pressure() const;
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* This method sets the pressure within the object.
|
* This method sets the pressure within the object.
|
||||||
|
|
@ -1495,7 +1495,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual doublereal density() const;
|
virtual doublereal density() const;
|
||||||
|
|
||||||
//! Set the internally storred density (kg/m^3) of the phase.
|
//! Set the internally stored density (kg/m^3) of the phase.
|
||||||
/*!
|
/*!
|
||||||
* Overwritten setDensity() function is necessary because of
|
* Overwritten setDensity() function is necessary because of
|
||||||
* the underlying water model.
|
* the underlying water model.
|
||||||
|
|
@ -1511,7 +1511,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setDensity(const doublereal rho);
|
void setDensity(const doublereal rho);
|
||||||
|
|
||||||
//! Set the internally storred molar density (kmol/m^3) for the phase.
|
//! Set the internally stored molar density (kmol/m^3) for the phase.
|
||||||
/**
|
/**
|
||||||
* Overwritten setMolarDensity() function is necessary because of the
|
* Overwritten setMolarDensity() function is necessary because of the
|
||||||
* underlying water model.
|
* underlying water model.
|
||||||
|
|
@ -1610,7 +1610,7 @@ public:
|
||||||
* C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}
|
* C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}
|
||||||
* \f]
|
* \f]
|
||||||
*
|
*
|
||||||
* The generalized activity concentration of the solvent has the same units, but its a simpler form
|
* The generalized activity concentration of the solvent has the same units, but it's a simpler form
|
||||||
*
|
*
|
||||||
* \f[
|
* \f[
|
||||||
* C_o^a = C^o_o a_o
|
* C_o^a = C^o_o a_o
|
||||||
|
|
@ -1688,7 +1688,7 @@ public:
|
||||||
* C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}
|
* C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o}
|
||||||
* \f]
|
* \f]
|
||||||
*
|
*
|
||||||
* The generalized activity concentration of the solvent has the same units, but its a simpler form
|
* The generalized activity concentration of the solvent has the same units, but it's a simpler form
|
||||||
*
|
*
|
||||||
* \f[
|
* \f[
|
||||||
* C_o^a = C^o_o a_o
|
* C_o^a = C^o_o a_o
|
||||||
|
|
@ -1845,7 +1845,7 @@ public:
|
||||||
* + R T \frac{d \ln(a_o)}{dP}
|
* + R T \frac{d \ln(a_o)}{dP}
|
||||||
* \f]
|
* \f]
|
||||||
*
|
*
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -3349,7 +3349,7 @@ private:
|
||||||
|
|
||||||
private:
|
private:
|
||||||
/*
|
/*
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* natural logarithm of the molality activity coefficients
|
* natural logarithm of the molality activity coefficients
|
||||||
*/
|
*/
|
||||||
void s_update_lnMolalityActCoeff() const;
|
void s_update_lnMolalityActCoeff() const;
|
||||||
|
|
@ -3374,7 +3374,7 @@ private:
|
||||||
*/
|
*/
|
||||||
void s_update_dlnMolalityActCoeff_dP() const;
|
void s_update_dlnMolalityActCoeff_dP() const;
|
||||||
|
|
||||||
//! This function will be called to update the internally storred
|
//! This function will be called to update the internally stored
|
||||||
//! natural logarithm of the molality activity coefficients
|
//! natural logarithm of the molality activity coefficients
|
||||||
/*
|
/*
|
||||||
* Normally they are all one. However, sometimes they are not,
|
* Normally they are all one. However, sometimes they are not,
|
||||||
|
|
|
||||||
|
|
@ -55,8 +55,8 @@ namespace Cantera
|
||||||
* state thermo functions by calling the SpeciesThermo object.
|
* state thermo functions by calling the SpeciesThermo object.
|
||||||
*
|
*
|
||||||
* Functions for the calculation of standard state properties for species
|
* Functions for the calculation of standard state properties for species
|
||||||
* at arbitray pressure are provided in %IdealGasPhase. However, they
|
* at arbitrary pressure are provided in %IdealGasPhase. However, they
|
||||||
* are all derived from their reference state conterparts.
|
* are all derived from their reference state counterparts.
|
||||||
*
|
*
|
||||||
* The standard state enthalpy is independent of pressure:
|
* The standard state enthalpy is independent of pressure:
|
||||||
*
|
*
|
||||||
|
|
@ -325,7 +325,7 @@ public:
|
||||||
IdealGasPhase(const IdealGasPhase& right);
|
IdealGasPhase(const IdealGasPhase& right);
|
||||||
|
|
||||||
|
|
||||||
//! Asignment operator
|
//! Assignment operator
|
||||||
/*!
|
/*!
|
||||||
* Assignment operator for the object. Constructed
|
* Assignment operator for the object. Constructed
|
||||||
* object will be a clone of this object, but will
|
* object will be a clone of this object, but will
|
||||||
|
|
@ -516,7 +516,7 @@ public:
|
||||||
* \f]
|
* \f]
|
||||||
* The generalized concentrations are used in the kinetics classes
|
* The generalized concentrations are used in the kinetics classes
|
||||||
* to describe the rates of progress of reactions involving the
|
* to describe the rates of progress of reactions involving the
|
||||||
* species. Their formulation depends upons the specification
|
* species. Their formulation depends upon the specification
|
||||||
* of the rate constants for reaction, especially the units used
|
* of the rate constants for reaction, especially the units used
|
||||||
* in specifying the rate constants. The bridge between the
|
* in specifying the rate constants. The bridge between the
|
||||||
* thermodynamic equilibrium expressions that use a_k and the
|
* thermodynamic equilibrium expressions that use a_k and the
|
||||||
|
|
@ -603,7 +603,7 @@ public:
|
||||||
|
|
||||||
//! Get the species partial molar enthalpies. Units: J/kmol.
|
//! Get the species partial molar enthalpies. Units: J/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param ubar Output vector of speciar partial molar internal energies.
|
* @param ubar Output vector of species partial molar internal energies.
|
||||||
* Length = m_kk. units are J/kmol.
|
* Length = m_kk. units are J/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
|
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
|
||||||
|
|
@ -617,7 +617,7 @@ public:
|
||||||
|
|
||||||
//! Get the species partial molar volumes. Units: m^3/kmol.
|
//! Get the species partial molar volumes. Units: m^3/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -943,7 +943,7 @@ private:
|
||||||
//! Update the species reference state thermodynamic functions
|
//! Update the species reference state thermodynamic functions
|
||||||
/*!
|
/*!
|
||||||
* The polynomials for the standard state functions are only
|
* The polynomials for the standard state functions are only
|
||||||
* reevalulated if the temperature has changed.
|
* reevaluated if the temperature has changed.
|
||||||
*
|
*
|
||||||
*/
|
*/
|
||||||
void _updateThermo() const;
|
void _updateThermo() const;
|
||||||
|
|
|
||||||
|
|
@ -14,7 +14,7 @@
|
||||||
* to zero.
|
* to zero.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -998,7 +998,7 @@ private:
|
||||||
*/
|
*/
|
||||||
doublereal err(std::string msg) const;
|
doublereal err(std::string msg) const;
|
||||||
|
|
||||||
//! This function will be called to update the internally storred
|
//! This function will be called to update the internally stored
|
||||||
//! natural logarithm of the molality activity coefficients
|
//! natural logarithm of the molality activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* Normally the solutes are all zero. However, sometimes they are not,
|
* Normally the solutes are all zero. However, sometimes they are not,
|
||||||
|
|
|
||||||
|
|
@ -9,7 +9,7 @@
|
||||||
* thermodynamics.
|
* thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite 2006 Sandia Corporation. Under the terms of Contract
|
* Copyright 2006 Sandia Corporation. Under the terms of Contract
|
||||||
* DE-AC04-94AL85000, with Sandia Corporation, the U.S. Government
|
* DE-AC04-94AL85000, with Sandia Corporation, the U.S. Government
|
||||||
* retains certain rights in this software.
|
* retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -270,7 +270,7 @@ public:
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Pressure. Units: Pa.
|
* Pressure. Units: Pa.
|
||||||
* For this incompressible system, we return the internally storred
|
* For this incompressible system, we return the internally stored
|
||||||
* independent value of the pressure.
|
* independent value of the pressure.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const {
|
virtual doublereal pressure() const {
|
||||||
|
|
@ -406,7 +406,7 @@ public:
|
||||||
* \f]
|
* \f]
|
||||||
* The generalized concentrations are used in the kinetics classes
|
* The generalized concentrations are used in the kinetics classes
|
||||||
* to describe the rates of progress of reactions involving the
|
* to describe the rates of progress of reactions involving the
|
||||||
* species. Their formulation depends upons the specification
|
* species. Their formulation depends upon the specification
|
||||||
* of the rate constants for reaction, especially the units used
|
* of the rate constants for reaction, especially the units used
|
||||||
* in specifying the rate constants. The bridge between the
|
* in specifying the rate constants. The bridge between the
|
||||||
* thermodynamic equilibrium expressions that use a_k and the
|
* thermodynamic equilibrium expressions that use a_k and the
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
* class \link Cantera::IdealSolnGasVPSS IdealSolnGasVPSS\endlink).
|
* class \link Cantera::IdealSolnGasVPSS IdealSolnGasVPSS\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -281,7 +281,7 @@ public:
|
||||||
|
|
||||||
//! Get the species partial molar enthalpies. Units: J/kmol.
|
//! Get the species partial molar enthalpies. Units: J/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param ubar Output vector of speciar partial molar internal energies.
|
* @param ubar Output vector of species partial molar internal energies.
|
||||||
* Length = m_kk. units are J/kmol.
|
* Length = m_kk. units are J/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
|
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
|
||||||
|
|
@ -296,7 +296,7 @@ public:
|
||||||
|
|
||||||
//! Get the species partial molar volumes. Units: m^3/kmol.
|
//! Get the species partial molar volumes. Units: m^3/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
|
||||||
|
|
@ -12,7 +12,7 @@
|
||||||
* calculating liquid electrolyte thermodynamics.
|
* calculating liquid electrolyte thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -684,21 +684,21 @@ private:
|
||||||
|
|
||||||
//! Update the activity coefficients
|
//! Update the activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* natural logarithm of the activity coefficients
|
* natural logarithm of the activity coefficients
|
||||||
*/
|
*/
|
||||||
void s_update_lnActCoeff() const;
|
void s_update_lnActCoeff() const;
|
||||||
|
|
||||||
//! Update the temperature derivative of the ln activity coefficients
|
//! Update the temperature derivative of the ln activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* temperature derivative of the natural logarithm of the activity coefficients
|
* temperature derivative of the natural logarithm of the activity coefficients
|
||||||
*/
|
*/
|
||||||
void s_update_dlnActCoeffdT() const;
|
void s_update_dlnActCoeffdT() const;
|
||||||
|
|
||||||
//! Update the change in the ln activity coefficients
|
//! Update the change in the ln activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* change of the natural logarithm of the activity coefficients
|
* change of the natural logarithm of the activity coefficients
|
||||||
* w.r.t a change in state (temp, mole fraction, etc)
|
* w.r.t a change in state (temp, mole fraction, etc)
|
||||||
*/
|
*/
|
||||||
|
|
@ -707,7 +707,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(mole fraction)
|
//! wrt log(mole fraction)
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the mole fractions.
|
* wrt logarithm of the mole fractions.
|
||||||
*/
|
*/
|
||||||
|
|
@ -716,7 +716,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(number of moles) - diagonal components
|
//! wrt log(number of moles) - diagonal components
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the number of moles of given species.
|
* wrt logarithm of the number of moles of given species.
|
||||||
*/
|
*/
|
||||||
|
|
@ -725,7 +725,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(number of moles) - diagonal components
|
//! wrt log(number of moles) - diagonal components
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the number of moles of given species.
|
* wrt logarithm of the number of moles of given species.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -445,14 +445,14 @@ public:
|
||||||
|
|
||||||
//! Pressure. Units: Pa.
|
//! Pressure. Units: Pa.
|
||||||
/*!
|
/*!
|
||||||
* For this incompressible system, we return the internally storred
|
* For this incompressible system, we return the internally stored
|
||||||
* independent value of the pressure.
|
* independent value of the pressure.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const {
|
virtual doublereal pressure() const {
|
||||||
return m_Pcurrent;
|
return m_Pcurrent;
|
||||||
}
|
}
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* This method sets the pressure within the object.
|
* This method sets the pressure within the object.
|
||||||
|
|
@ -662,7 +662,7 @@ public:
|
||||||
//! Return an array of partial molar volumes for the
|
//! Return an array of partial molar volumes for the
|
||||||
//! species in the mixture. Units: m^3/kmol.
|
//! species in the mixture. Units: m^3/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -927,7 +927,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* For this phase, the molar density of the phase is specified in this block,
|
* For this phase, the molar density of the phase is specified in this block,
|
||||||
* and is a required parameter.
|
* and is a required parameter.
|
||||||
|
|
@ -1027,7 +1027,7 @@ private:
|
||||||
//! Update the species reference state thermodynamic functions
|
//! Update the species reference state thermodynamic functions
|
||||||
/*!
|
/*!
|
||||||
* The polynomials for the standard state functions are only
|
* The polynomials for the standard state functions are only
|
||||||
* reevalulated if the temperature has changed.
|
* reevaluated if the temperature has changed.
|
||||||
*/
|
*/
|
||||||
void _updateThermo() const;
|
void _updateThermo() const;
|
||||||
};
|
};
|
||||||
|
|
|
||||||
|
|
@ -293,7 +293,7 @@ public:
|
||||||
|
|
||||||
//! Report the Pressure. Units: Pa.
|
//! Report the Pressure. Units: Pa.
|
||||||
/*!
|
/*!
|
||||||
* This method simply returns the storred pressure value.
|
* This method simply returns the stored pressure value.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const {
|
virtual doublereal pressure() const {
|
||||||
return m_press;
|
return m_press;
|
||||||
|
|
@ -324,7 +324,7 @@ public:
|
||||||
//! normalize them so that they sum to 1.0 for each of the subphases
|
//! normalize them so that they sum to 1.0 for each of the subphases
|
||||||
/*!
|
/*!
|
||||||
* On input, the mole fraction vector is assumed to sum to one for each of the sublattices. The sublattices
|
* On input, the mole fraction vector is assumed to sum to one for each of the sublattices. The sublattices
|
||||||
* are updated with this mole fraction vector. The mole fractions are also storred within this object, after
|
* are updated with this mole fraction vector. The mole fractions are also stored within this object, after
|
||||||
* they are normalized to one by dividing by the number of sublattices.
|
* they are normalized to one by dividing by the number of sublattices.
|
||||||
*
|
*
|
||||||
* @param x Input vector of mole fractions. There is no restriction
|
* @param x Input vector of mole fractions. There is no restriction
|
||||||
|
|
@ -385,7 +385,7 @@ public:
|
||||||
* Input vector of mass fractions. There is no restriction
|
* Input vector of mass fractions. There is no restriction
|
||||||
* on the sum of the mass fraction vector. Internally,
|
* on the sum of the mass fraction vector. Internally,
|
||||||
* the State object will normalize this vector before
|
* the State object will normalize this vector before
|
||||||
* storring its contents.
|
* storing its contents.
|
||||||
* Length is m_kk.
|
* Length is m_kk.
|
||||||
*/
|
*/
|
||||||
virtual void setMassFractions(const doublereal* const y) {
|
virtual void setMassFractions(const doublereal* const y) {
|
||||||
|
|
@ -632,7 +632,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* @param eosdata An XML_Node object corresponding to
|
* @param eosdata An XML_Node object corresponding to
|
||||||
* the "thermo" entry for this phase in the input file.
|
* the "thermo" entry for this phase in the input file.
|
||||||
|
|
|
||||||
|
|
@ -12,7 +12,7 @@
|
||||||
* calculating liquid electrolyte thermodynamics.
|
* calculating liquid electrolyte thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -593,9 +593,9 @@ public:
|
||||||
/*!
|
/*!
|
||||||
* Frequently, for this class of thermodynamics representations,
|
* Frequently, for this class of thermodynamics representations,
|
||||||
* the excess Volume due to mixing is zero. Here, we set it as
|
* the excess Volume due to mixing is zero. Here, we set it as
|
||||||
* a default. It may be overriden in derived classes.
|
* a default. It may be overridden in derived classes.
|
||||||
*
|
*
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -833,14 +833,14 @@ private:
|
||||||
|
|
||||||
//! Update the activity coefficients
|
//! Update the activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* natural logarithm of the activity coefficients
|
* natural logarithm of the activity coefficients
|
||||||
*/
|
*/
|
||||||
void s_update_lnActCoeff() const;
|
void s_update_lnActCoeff() const;
|
||||||
|
|
||||||
//! Update the derivative of the log of the activity coefficients wrt T
|
//! Update the derivative of the log of the activity coefficients wrt T
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt temperature.
|
* wrt temperature.
|
||||||
*/
|
*/
|
||||||
|
|
@ -849,7 +849,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(mole fraction)
|
//! wrt log(mole fraction)
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the mole fractions.
|
* wrt logarithm of the mole fractions.
|
||||||
*/
|
*/
|
||||||
|
|
@ -858,7 +858,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(moles) - diagonal only
|
//! wrt log(moles) - diagonal only
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred diagonal entries for the
|
* This function will be called to update the internally stored diagonal entries for the
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the moles.
|
* wrt logarithm of the moles.
|
||||||
*/
|
*/
|
||||||
|
|
@ -866,7 +866,7 @@ private:
|
||||||
|
|
||||||
//! Update the derivative of the log of the activity coefficients wrt log(moles_m)
|
//! Update the derivative of the log of the activity coefficients wrt log(moles_m)
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the mole number of species
|
* wrt logarithm of the mole number of species
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
*/
|
*/
|
||||||
|
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -263,7 +263,7 @@ public:
|
||||||
//! Report the Pressure. Units: Pa.
|
//! Report the Pressure. Units: Pa.
|
||||||
/*!
|
/*!
|
||||||
* For an incompressible substance, the density is independent
|
* For an incompressible substance, the density is independent
|
||||||
* of pressure. This method simply returns the storred
|
* of pressure. This method simply returns the stored
|
||||||
* pressure value.
|
* pressure value.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const;
|
virtual doublereal pressure() const;
|
||||||
|
|
@ -532,7 +532,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* For this phase, the density of the phase is specified in this block.
|
* For this phase, the density of the phase is specified in this block.
|
||||||
*
|
*
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
*/
|
*/
|
||||||
|
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*
|
*
|
||||||
|
|
@ -238,7 +238,7 @@ public:
|
||||||
//! Report the Pressure. Units: Pa.
|
//! Report the Pressure. Units: Pa.
|
||||||
/*!
|
/*!
|
||||||
* For an incompressible substance, the density is independent
|
* For an incompressible substance, the density is independent
|
||||||
* of pressure. This method simply returns the storred
|
* of pressure. This method simply returns the stored
|
||||||
* pressure value.
|
* pressure value.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const;
|
virtual doublereal pressure() const;
|
||||||
|
|
@ -561,7 +561,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* For this phase, the density of the phase is specified in this block.
|
* For this phase, the density of the phase is specified in this block.
|
||||||
*
|
*
|
||||||
|
|
|
||||||
|
|
@ -12,7 +12,7 @@
|
||||||
* calculating liquid electrolyte thermodynamics.
|
* calculating liquid electrolyte thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -598,9 +598,9 @@ public:
|
||||||
/*!
|
/*!
|
||||||
* Frequently, for this class of thermodynamics representations,
|
* Frequently, for this class of thermodynamics representations,
|
||||||
* the excess Volume due to mixing is zero. Here, we set it as
|
* the excess Volume due to mixing is zero. Here, we set it as
|
||||||
* a default. It may be overriden in derived classes.
|
* a default. It may be overridden in derived classes.
|
||||||
*
|
*
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -838,14 +838,14 @@ private:
|
||||||
|
|
||||||
//! Update the activity coefficients
|
//! Update the activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* natural logarithm of the activity coefficients
|
* natural logarithm of the activity coefficients
|
||||||
*/
|
*/
|
||||||
void s_update_lnActCoeff() const;
|
void s_update_lnActCoeff() const;
|
||||||
|
|
||||||
//! Update the derivative of the log of the activity coefficients wrt T
|
//! Update the derivative of the log of the activity coefficients wrt T
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt temperature.
|
* wrt temperature.
|
||||||
*/
|
*/
|
||||||
|
|
@ -854,7 +854,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(mole fraction)
|
//! wrt log(mole fraction)
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the mole fractions.
|
* wrt logarithm of the mole fractions.
|
||||||
*/
|
*/
|
||||||
|
|
@ -863,7 +863,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(moles) - diagonal only
|
//! wrt log(moles) - diagonal only
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred diagonal entries for the
|
* This function will be called to update the internally stored diagonal entries for the
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the moles.
|
* wrt logarithm of the moles.
|
||||||
*/
|
*/
|
||||||
|
|
@ -871,7 +871,7 @@ private:
|
||||||
|
|
||||||
//! Update the derivative of the log of the activity coefficients wrt log(moles_m)
|
//! Update the derivative of the log of the activity coefficients wrt log(moles_m)
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the mole number of species
|
* wrt logarithm of the mole number of species
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
*
|
*
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -354,7 +354,7 @@ public:
|
||||||
virtual void setTemperature(const doublereal temp);
|
virtual void setTemperature(const doublereal temp);
|
||||||
|
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* Currently this passes down to setState_TP(). It does not
|
* Currently this passes down to setState_TP(). It does not
|
||||||
|
|
@ -404,7 +404,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual void setState_TP(doublereal T, doublereal pres);
|
virtual void setState_TP(doublereal T, doublereal pres);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K) and density (kg/m^3)
|
//! Set the internally stored temperature (K) and density (kg/m^3)
|
||||||
/*!
|
/*!
|
||||||
* @param t Temperature in kelvin
|
* @param t Temperature in kelvin
|
||||||
* @param rho Density (kg/m^3)
|
* @param rho Density (kg/m^3)
|
||||||
|
|
@ -487,7 +487,7 @@ public:
|
||||||
//! Returns the current pressure of the phase
|
//! Returns the current pressure of the phase
|
||||||
/*!
|
/*!
|
||||||
* The pressure is an independent variable in this phase. Its current value
|
* The pressure is an independent variable in this phase. Its current value
|
||||||
* is storred in the object MixtureFugacityTP.
|
* is stored in the object MixtureFugacityTP.
|
||||||
*
|
*
|
||||||
* @return return the pressure in pascals.
|
* @return return the pressure in pascals.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -12,7 +12,7 @@
|
||||||
* calculating liquid electrolyte thermodynamics.
|
* calculating liquid electrolyte thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -142,7 +142,7 @@ namespace Cantera
|
||||||
* In order to prevent a singularity, this class includes the concept of a minimum
|
* In order to prevent a singularity, this class includes the concept of a minimum
|
||||||
* value for the solvent mole fraction. All calculations involving the formulation
|
* value for the solvent mole fraction. All calculations involving the formulation
|
||||||
* of activity coefficients and other non-ideal solution behavior adhere to
|
* of activity coefficients and other non-ideal solution behavior adhere to
|
||||||
* this concept of a minimul value for the solvent mole fraction. This makes sense
|
* this concept of a minimal value for the solvent mole fraction. This makes sense
|
||||||
* because these solution behavior were all designed and measured far away from
|
* because these solution behavior were all designed and measured far away from
|
||||||
* the zero solvent singularity condition and are not applicable in that limit.
|
* the zero solvent singularity condition and are not applicable in that limit.
|
||||||
*
|
*
|
||||||
|
|
@ -253,7 +253,7 @@ public:
|
||||||
//! coefficients.
|
//! coefficients.
|
||||||
/*!
|
/*!
|
||||||
* Single ion activity coefficients are not unique in terms of the
|
* Single ion activity coefficients are not unique in terms of the
|
||||||
* representing actual measureable quantities.
|
* representing actual measurable quantities.
|
||||||
*
|
*
|
||||||
* @param pHscaleType Integer representing the pHscale
|
* @param pHscaleType Integer representing the pHscale
|
||||||
*/
|
*/
|
||||||
|
|
@ -263,7 +263,7 @@ public:
|
||||||
//! coefficients.
|
//! coefficients.
|
||||||
/*!
|
/*!
|
||||||
* Single ion activity coefficients are not unique in terms of the
|
* Single ion activity coefficients are not unique in terms of the
|
||||||
* representing actual measureable quantities.
|
* representing actual measurable quantities.
|
||||||
*
|
*
|
||||||
* @return Return the pHscale type
|
* @return Return the pHscale type
|
||||||
*/
|
*/
|
||||||
|
|
@ -441,7 +441,7 @@ public:
|
||||||
* cAC_CONVENTION_MOLAR 0
|
* cAC_CONVENTION_MOLAR 0
|
||||||
* - default
|
* - default
|
||||||
*
|
*
|
||||||
* Molality based acvtivities
|
* Molality based activities
|
||||||
* (unit activity of solutes at a hypothetical 1 molal
|
* (unit activity of solutes at a hypothetical 1 molal
|
||||||
* solution referenced to infinite dilution at all
|
* solution referenced to infinite dilution at all
|
||||||
* pressures and temperatures).
|
* pressures and temperatures).
|
||||||
|
|
@ -857,8 +857,8 @@ protected:
|
||||||
private:
|
private:
|
||||||
//! Returns the index of the Cl- species.
|
//! Returns the index of the Cl- species.
|
||||||
/*!
|
/*!
|
||||||
* The Cl- species is special in the sense that it's single ion
|
* The Cl- species is special in the sense that its single ion
|
||||||
* molalality-based activity coefficient is used in the specification
|
* molality-based activity coefficient is used in the specification
|
||||||
* of the pH scale for single ions. Therefore, we need to know
|
* of the pH scale for single ions. Therefore, we need to know
|
||||||
* what species index is Cl-. If the species isn't in the species
|
* what species index is Cl-. If the species isn't in the species
|
||||||
* list then this routine returns -1, and we can't use the NBS
|
* list then this routine returns -1, and we can't use the NBS
|
||||||
|
|
@ -886,7 +886,7 @@ protected:
|
||||||
//! coefficients.
|
//! coefficients.
|
||||||
/*!
|
/*!
|
||||||
* Index of the species to be used in the single-ion scaling
|
* Index of the species to be used in the single-ion scaling
|
||||||
* law. This is the indentity of the Cl- species for the PHSCALE_NBS
|
* law. This is the identity of the Cl- species for the PHSCALE_NBS
|
||||||
* scaling.
|
* scaling.
|
||||||
* Either PHSCALE_PITZER or PHSCALE_NBS
|
* Either PHSCALE_PITZER or PHSCALE_NBS
|
||||||
*/
|
*/
|
||||||
|
|
@ -895,7 +895,7 @@ protected:
|
||||||
//! Index of the phScale species
|
//! Index of the phScale species
|
||||||
/*!
|
/*!
|
||||||
* Index of the species to be used in the single-ion scaling
|
* Index of the species to be used in the single-ion scaling
|
||||||
* law. This is the indentity of the Cl- species for the PHSCALE_NBS
|
* law. This is the identity of the Cl- species for the PHSCALE_NBS
|
||||||
* scaling
|
* scaling
|
||||||
*/
|
*/
|
||||||
size_t m_indexCLM;
|
size_t m_indexCLM;
|
||||||
|
|
@ -916,7 +916,7 @@ protected:
|
||||||
//! This is the multiplication factor that goes inside
|
//! This is the multiplication factor that goes inside
|
||||||
//! log expressions involving the molalities of species.
|
//! log expressions involving the molalities of species.
|
||||||
/*!
|
/*!
|
||||||
* Its equal to Wt_0 / 1000,
|
* It's equal to Wt_0 / 1000,
|
||||||
* where Wt_0 = weight of solvent (kg/kmol)
|
* where Wt_0 = weight of solvent (kg/kmol)
|
||||||
*/
|
*/
|
||||||
doublereal m_Mnaught;
|
doublereal m_Mnaught;
|
||||||
|
|
@ -983,7 +983,7 @@ const int PHSCALE_PITZER = 0;
|
||||||
* \f]
|
* \f]
|
||||||
*
|
*
|
||||||
* This is the NBS pH scale, which is used in all conventional pH
|
* This is the NBS pH scale, which is used in all conventional pH
|
||||||
* measurements. and is based on the Bates-Guggenheim quations.
|
* measurements. and is based on the Bates-Guggenheim equations.
|
||||||
*
|
*
|
||||||
*/
|
*/
|
||||||
const int PHSCALE_NBS = 1;
|
const int PHSCALE_NBS = 1;
|
||||||
|
|
|
||||||
|
|
@ -12,7 +12,7 @@
|
||||||
* ions, but they are treated on the molarity scale.
|
* ions, but they are treated on the molarity scale.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -330,9 +330,9 @@ public:
|
||||||
/*!
|
/*!
|
||||||
* Frequently, for this class of thermodynamics representations,
|
* Frequently, for this class of thermodynamics representations,
|
||||||
* the excess Volume due to mixing is zero. Here, we set it as
|
* the excess Volume due to mixing is zero. Here, we set it as
|
||||||
* a default. It may be overriden in derived classes.
|
* a default. It may be overridden in derived classes.
|
||||||
*
|
*
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -461,14 +461,14 @@ private:
|
||||||
|
|
||||||
//! Update the activity coefficients
|
//! Update the activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* natural logarithm of the activity coefficients
|
* natural logarithm of the activity coefficients
|
||||||
*/
|
*/
|
||||||
void s_update_lnActCoeff() const;
|
void s_update_lnActCoeff() const;
|
||||||
|
|
||||||
//! Update the derivative of the log of the activity coefficients wrt T
|
//! Update the derivative of the log of the activity coefficients wrt T
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt temperature.
|
* wrt temperature.
|
||||||
*/
|
*/
|
||||||
|
|
@ -514,7 +514,7 @@ protected:
|
||||||
|
|
||||||
mutable std::vector<doublereal> PBMoleFractions_;
|
mutable std::vector<doublereal> PBMoleFractions_;
|
||||||
|
|
||||||
//! Vector of cation indecises in the mixture
|
//! Vector of cation indices in the mixture
|
||||||
std::vector<size_t> cationList_;
|
std::vector<size_t> cationList_;
|
||||||
|
|
||||||
//! Number of cations in the mixture
|
//! Number of cations in the mixture
|
||||||
|
|
|
||||||
|
|
@ -10,7 +10,7 @@
|
||||||
* This parameterization has one NASA temperature region.
|
* This parameterization has one NASA temperature region.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -5,7 +5,7 @@
|
||||||
* (see \ref pdssthermo and class \link Cantera::PDSS PDSS\endlink).
|
* (see \ref pdssthermo and class \link Cantera::PDSS PDSS\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -525,7 +525,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual void setTemperature(doublereal temp);
|
virtual void setTemperature(doublereal temp);
|
||||||
|
|
||||||
//! Return the current storred temperature
|
//! Return the current stored temperature
|
||||||
doublereal temperature() const;
|
doublereal temperature() const;
|
||||||
|
|
||||||
//! Set the internal temperature and pressure
|
//! Set the internal temperature and pressure
|
||||||
|
|
|
||||||
|
|
@ -5,7 +5,7 @@
|
||||||
* (see class \ref pdssthermo and \link Cantera::PDSS_ConstVol PDSS_ConstVol\endlink).
|
* (see class \ref pdssthermo and \link Cantera::PDSS_ConstVol PDSS_ConstVol\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
* (see \ref pdssthermo and class \link Cantera::PDSS_HKFT PDSS_HKFT\endlink).
|
* (see \ref pdssthermo and class \link Cantera::PDSS_HKFT PDSS_HKFT\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -316,7 +316,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual void setTemperature(doublereal temp);
|
virtual void setTemperature(doublereal temp);
|
||||||
|
|
||||||
//! Return the current storred temperature
|
//! Return the current stored temperature
|
||||||
doublereal temperature() const;
|
doublereal temperature() const;
|
||||||
|
|
||||||
//! Set the internal temperature and pressure
|
//! Set the internal temperature and pressure
|
||||||
|
|
@ -596,7 +596,7 @@ private:
|
||||||
/*!
|
/*!
|
||||||
* Internally, this function is used to translate the input value,
|
* Internally, this function is used to translate the input value,
|
||||||
* m_deltaG_formation_tr_pr,
|
* m_deltaG_formation_tr_pr,
|
||||||
* to the internally storred value, m_Mu0_tr_pr.
|
* to the internally stored value, m_Mu0_tr_pr.
|
||||||
*/
|
*/
|
||||||
void convertDGFormation();
|
void convertDGFormation();
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -5,7 +5,7 @@
|
||||||
* (see \ref pdssthermo and class \link Cantera::PDSS_IdealGas PDSS_IdealGas\endlink).
|
* (see \ref pdssthermo and class \link Cantera::PDSS_IdealGas PDSS_IdealGas\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -300,7 +300,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual void setTemperature(doublereal temp);
|
virtual void setTemperature(doublereal temp);
|
||||||
|
|
||||||
//! Return the current storred temperature
|
//! Return the current stored temperature
|
||||||
doublereal temperature() const;
|
doublereal temperature() const;
|
||||||
|
|
||||||
//! Set the internal temperature and pressure
|
//! Set the internal temperature and pressure
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
* (see \ref pdssthermo and class \link Cantera::PDSS_IonsFromNeutral PDSS_IonsFromNeutral\endlink).
|
* (see \ref pdssthermo and class \link Cantera::PDSS_IonsFromNeutral PDSS_IonsFromNeutral\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -329,7 +329,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual void setTemperature(doublereal temp);
|
virtual void setTemperature(doublereal temp);
|
||||||
|
|
||||||
//! Return the current storred temperature
|
//! Return the current stored temperature
|
||||||
doublereal temperature() const;
|
doublereal temperature() const;
|
||||||
|
|
||||||
//! Set the internal temperature and pressure
|
//! Set the internal temperature and pressure
|
||||||
|
|
@ -475,7 +475,7 @@ public:
|
||||||
//! this species, in terms of calculating thermodynamic functions
|
//! this species, in terms of calculating thermodynamic functions
|
||||||
size_t numMult_;
|
size_t numMult_;
|
||||||
|
|
||||||
//! Vector of species indecises in the neutral molecule ThermoPhase
|
//! Vector of species indices in the neutral molecule ThermoPhase
|
||||||
std::vector<size_t> idNeutralMoleculeVec;
|
std::vector<size_t> idNeutralMoleculeVec;
|
||||||
|
|
||||||
//! Stoichiometric coefficient for this species using the Neutral Molecule Species
|
//! Stoichiometric coefficient for this species using the Neutral Molecule Species
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
* (see class \ref pdssthermo and \link Cantera::PDSS_SSVol PDSS_SSVol\endlink).
|
* (see class \ref pdssthermo and \link Cantera::PDSS_SSVol PDSS_SSVol\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2009) Sandia Corporation. Under the terms of
|
* Copyright (2009) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -5,7 +5,7 @@
|
||||||
* (see \ref pdssthermo and class \link Cantera::PDSS_Water PDSS_Water\endlink).
|
* (see \ref pdssthermo and class \link Cantera::PDSS_Water PDSS_Water\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -89,7 +89,7 @@ namespace Cantera
|
||||||
* (or phases which utilize standard states based on a <I>T</I> and
|
* (or phases which utilize standard states based on a <I>T</I> and
|
||||||
* <I>P</I>) this change in independent variables may be
|
* <I>P</I>) this change in independent variables may be
|
||||||
* advantageous as well, and these functions in %State need to
|
* advantageous as well, and these functions in %State need to
|
||||||
* overload as well so that the storred density within State
|
* overload as well so that the stored density within State
|
||||||
* doesn't become out of date.
|
* doesn't become out of date.
|
||||||
*
|
*
|
||||||
* Class Phase derives from both clases
|
* Class Phase derives from both clases
|
||||||
|
|
@ -110,14 +110,14 @@ namespace Cantera
|
||||||
*/
|
*/
|
||||||
|
|
||||||
|
|
||||||
//! Base class for phases of mater
|
//! Base class for phases of matter
|
||||||
/*!
|
/*!
|
||||||
* Base class for phases of matter. Class Phase derives from both
|
* Base class for phases of matter. Class Phase derives from both
|
||||||
* Constituents and State. In addition to the methods of those two
|
* Constituents and State. In addition to the methods of those two
|
||||||
* classes, it implements methods that allow referencing a species
|
* classes, it implements methods that allow referencing a species
|
||||||
* by name.
|
* by name.
|
||||||
*
|
*
|
||||||
* Class Phase derives from both clases
|
* Class Phase derives from both classes
|
||||||
* Constituents and State. In addition to the methods of those two
|
* Constituents and State. In addition to the methods of those two
|
||||||
* classes, it implements methods that allow referencing a species
|
* classes, it implements methods that allow referencing a species
|
||||||
* by name. And, it contains a lot of utility functions that will
|
* by name. And, it contains a lot of utility functions that will
|
||||||
|
|
@ -141,7 +141,7 @@ namespace Cantera
|
||||||
*
|
*
|
||||||
* However, the name field may be changed to another value during the course of a calculation.
|
* However, the name field may be changed to another value during the course of a calculation.
|
||||||
* For example, if a phase is located in two places, but has the same
|
* For example, if a phase is located in two places, but has the same
|
||||||
* constituitive input, the id's of the two phases will be the same,
|
* constitutive input, the id's of the two phases will be the same,
|
||||||
* but the names of the two phases may be different.
|
* but the names of the two phases may be different.
|
||||||
*
|
*
|
||||||
* The name of a phase can be the same as the id of that same phase.
|
* The name of a phase can be the same as the id of that same phase.
|
||||||
|
|
@ -196,7 +196,7 @@ public:
|
||||||
*/
|
*/
|
||||||
Phase& operator=(const Phase& right);
|
Phase& operator=(const Phase& right);
|
||||||
|
|
||||||
//! Returns a reference to the XML_Node storred for the phase
|
//! Returns a reference to the XML_Node stored for the phase
|
||||||
/*!
|
/*!
|
||||||
* The XML_Node for the phase contains all of the input data used
|
* The XML_Node for the phase contains all of the input data used
|
||||||
* to set up the model for the phase, during its initialization.
|
* to set up the model for the phase, during its initialization.
|
||||||
|
|
@ -358,7 +358,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setMassFractionsByName(const std::string& x);
|
void setMassFractionsByName(const std::string& x);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), density, and mole fractions.
|
//! Set the internally stored temperature (K), density, and mole fractions.
|
||||||
/*!
|
/*!
|
||||||
* Note, the mole fractions are always set first, before the density
|
* Note, the mole fractions are always set first, before the density
|
||||||
*
|
*
|
||||||
|
|
@ -370,7 +370,7 @@ public:
|
||||||
void setState_TRX(doublereal t, doublereal dens, const doublereal* x);
|
void setState_TRX(doublereal t, doublereal dens, const doublereal* x);
|
||||||
|
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), density, and mole fractions.
|
//! Set the internally stored temperature (K), density, and mole fractions.
|
||||||
/*!
|
/*!
|
||||||
* Note, the mole fractions are always set first, before the density
|
* Note, the mole fractions are always set first, before the density
|
||||||
*
|
*
|
||||||
|
|
@ -382,7 +382,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TRX(doublereal t, doublereal dens, compositionMap& x);
|
void setState_TRX(doublereal t, doublereal dens, compositionMap& x);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), density, and mass fractions.
|
//! Set the internally stored temperature (K), density, and mass fractions.
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are always set first, before the density
|
* Note, the mass fractions are always set first, before the density
|
||||||
*
|
*
|
||||||
|
|
@ -393,7 +393,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TRY(doublereal t, doublereal dens, const doublereal* y);
|
void setState_TRY(doublereal t, doublereal dens, const doublereal* y);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), density, and mass fractions.
|
//! Set the internally stored temperature (K), density, and mass fractions.
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are always set first, before the density
|
* Note, the mass fractions are always set first, before the density
|
||||||
*
|
*
|
||||||
|
|
@ -405,7 +405,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TRY(doublereal t, doublereal dens, compositionMap& y);
|
void setState_TRY(doublereal t, doublereal dens, compositionMap& y);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), molar density (kmol/m^3), and mole fractions.
|
//! Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.
|
||||||
/*!
|
/*!
|
||||||
* Note, the mole fractions are always set first, before the molar density
|
* Note, the mole fractions are always set first, before the molar density
|
||||||
*
|
*
|
||||||
|
|
@ -416,14 +416,14 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TNX(doublereal t, doublereal n, const doublereal* x);
|
void setState_TNX(doublereal t, doublereal n, const doublereal* x);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K) and density (kg/m^3)
|
//! Set the internally stored temperature (K) and density (kg/m^3)
|
||||||
/*!
|
/*!
|
||||||
* @param t Temperature in kelvin
|
* @param t Temperature in kelvin
|
||||||
* @param rho Density (kg/m^3)
|
* @param rho Density (kg/m^3)
|
||||||
*/
|
*/
|
||||||
void setState_TR(doublereal t, doublereal rho);
|
void setState_TR(doublereal t, doublereal rho);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K) and mole fractions.
|
//! Set the internally stored temperature (K) and mole fractions.
|
||||||
/*!
|
/*!
|
||||||
* @param t Temperature in kelvin
|
* @param t Temperature in kelvin
|
||||||
* @param x vector of species mole fractions.
|
* @param x vector of species mole fractions.
|
||||||
|
|
@ -431,7 +431,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TX(doublereal t, doublereal* x);
|
void setState_TX(doublereal t, doublereal* x);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K) and mass fractions.
|
//! Set the internally stored temperature (K) and mass fractions.
|
||||||
/*!
|
/*!
|
||||||
* @param t Temperature in kelvin
|
* @param t Temperature in kelvin
|
||||||
* @param y vector of species mass fractions.
|
* @param y vector of species mass fractions.
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
* and class \link Cantera::PhaseCombo_Interaction PhaseCombo_Interaction\endlink).
|
* and class \link Cantera::PhaseCombo_Interaction PhaseCombo_Interaction\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2011) Sandia Corporation. Under the terms of
|
* Copyright (2011) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -629,9 +629,9 @@ public:
|
||||||
/*!
|
/*!
|
||||||
* Frequently, for this class of thermodynamics representations,
|
* Frequently, for this class of thermodynamics representations,
|
||||||
* the excess Volume due to mixing is zero. Here, we set it as
|
* the excess Volume due to mixing is zero. Here, we set it as
|
||||||
* a default. It may be overriden in derived classes.
|
* a default. It may be overridden in derived classes.
|
||||||
*
|
*
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -834,14 +834,14 @@ private:
|
||||||
|
|
||||||
//! Update the activity coefficients
|
//! Update the activity coefficients
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* natural logarithm of the activity coefficients
|
* natural logarithm of the activity coefficients
|
||||||
*/
|
*/
|
||||||
void s_update_lnActCoeff() const;
|
void s_update_lnActCoeff() const;
|
||||||
|
|
||||||
//! Update the derivative of the log of the activity coefficients wrt T
|
//! Update the derivative of the log of the activity coefficients wrt T
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt temperature.
|
* wrt temperature.
|
||||||
*/
|
*/
|
||||||
|
|
@ -850,7 +850,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(mole fraction)
|
//! wrt log(mole fraction)
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the mole fractions.
|
* wrt logarithm of the mole fractions.
|
||||||
*/
|
*/
|
||||||
|
|
@ -859,7 +859,7 @@ private:
|
||||||
//! Update the derivative of the log of the activity coefficients
|
//! Update the derivative of the log of the activity coefficients
|
||||||
//! wrt log(moles) - diagonal only
|
//! wrt log(moles) - diagonal only
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred diagonal entries for the
|
* This function will be called to update the internally stored diagonal entries for the
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the moles.
|
* wrt logarithm of the moles.
|
||||||
*/
|
*/
|
||||||
|
|
@ -867,7 +867,7 @@ private:
|
||||||
|
|
||||||
//! Update the derivative of the log of the activity coefficients wrt log(moles_m)
|
//! Update the derivative of the log of the activity coefficients wrt log(moles_m)
|
||||||
/*!
|
/*!
|
||||||
* This function will be called to update the internally storred
|
* This function will be called to update the internally stored
|
||||||
* derivative of the natural logarithm of the activity coefficients
|
* derivative of the natural logarithm of the activity coefficients
|
||||||
* wrt logarithm of the mole number of species
|
* wrt logarithm of the mole number of species
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -12,7 +12,7 @@
|
||||||
* calculating liquid electrolyte thermodynamics.
|
* calculating liquid electrolyte thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -40,7 +40,7 @@ namespace Cantera
|
||||||
//! gas, a liquid, a mixed gas-liquid fluid, or a fluid beyond its
|
//! gas, a liquid, a mixed gas-liquid fluid, or a fluid beyond its
|
||||||
//! critical point
|
//! critical point
|
||||||
/*!
|
/*!
|
||||||
* The object inherits from ThermoPhase. However, its build on top
|
* The object inherits from ThermoPhase. However, it's built on top
|
||||||
* of the tpx package.
|
* of the tpx package.
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
|
|
@ -187,7 +187,7 @@ public:
|
||||||
//! Return an array of partial molar internal energies for the
|
//! Return an array of partial molar internal energies for the
|
||||||
//! species in the mixture. Units: J/kmol.
|
//! species in the mixture. Units: J/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param ubar Output vector of speciar partial molar internal energies.
|
* @param ubar Output vector of species partial molar internal energies.
|
||||||
* Length = m_kk. units are J/kmol.
|
* Length = m_kk. units are J/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
|
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
|
||||||
|
|
@ -204,7 +204,7 @@ public:
|
||||||
//! Return an array of partial molar volumes for the
|
//! Return an array of partial molar volumes for the
|
||||||
//! species in the mixture. Units: m^3/kmol.
|
//! species in the mixture. Units: m^3/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -403,7 +403,7 @@ public:
|
||||||
* @{
|
* @{
|
||||||
*/
|
*/
|
||||||
|
|
||||||
//! Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.
|
//! Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
|
||||||
/*!
|
/*!
|
||||||
* @param h Specific enthalpy (J/kg)
|
* @param h Specific enthalpy (J/kg)
|
||||||
* @param p Pressure (Pa)
|
* @param p Pressure (Pa)
|
||||||
|
|
@ -537,7 +537,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* @param eosdata An XML_Node object corresponding to
|
* @param eosdata An XML_Node object corresponding to
|
||||||
* the "thermo" entry for this phase in the input file.
|
* the "thermo" entry for this phase in the input file.
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
* class \link Cantera::RedlichKwongMFTP RedlichKwongMFTP\endlink).
|
* class \link Cantera::RedlichKwongMFTP RedlichKwongMFTP\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -102,7 +102,7 @@ public:
|
||||||
*/
|
*/
|
||||||
RedlichKwongMFTP(const RedlichKwongMFTP& right);
|
RedlichKwongMFTP(const RedlichKwongMFTP& right);
|
||||||
|
|
||||||
//! Asignment operator
|
//! Assignment operator
|
||||||
/*!
|
/*!
|
||||||
* Assignment operator for the object. Constructed object will be a clone of this object, but will
|
* Assignment operator for the object. Constructed object will be a clone of this object, but will
|
||||||
* also own all of its data.
|
* also own all of its data.
|
||||||
|
|
@ -408,7 +408,7 @@ public:
|
||||||
|
|
||||||
//! Get the species partial molar enthalpies. Units: J/kmol.
|
//! Get the species partial molar enthalpies. Units: J/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param ubar Output vector of speciar partial molar internal energies.
|
* @param ubar Output vector of species partial molar internal energies.
|
||||||
* Length = m_kk. units are J/kmol.
|
* Length = m_kk. units are J/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
|
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
|
||||||
|
|
@ -423,7 +423,7 @@ public:
|
||||||
|
|
||||||
//! Get the species partial molar volumes. Units: m^3/kmol.
|
//! Get the species partial molar volumes. Units: m^3/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -700,7 +700,7 @@ public:
|
||||||
|
|
||||||
//! Calculate dpdV and dpdT at the current conditions
|
//! Calculate dpdV and dpdT at the current conditions
|
||||||
/*!
|
/*!
|
||||||
* These are storred internally.
|
* These are stored internally.
|
||||||
*/
|
*/
|
||||||
void pressureDerivatives() const;
|
void pressureDerivatives() const;
|
||||||
|
|
||||||
|
|
@ -720,7 +720,7 @@ public:
|
||||||
/*!
|
/*!
|
||||||
*
|
*
|
||||||
* This function doesn't change the internal state of the object, so it is a const
|
* This function doesn't change the internal state of the object, so it is a const
|
||||||
* function. It does use the storred mole fractions in the object.
|
* function. It does use the stored mole fractions in the object.
|
||||||
*
|
*
|
||||||
* @param temp Temperature (TKelvin)
|
* @param temp Temperature (TKelvin)
|
||||||
*
|
*
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
*
|
*
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -60,7 +60,7 @@ namespace Cantera
|
||||||
* point where the phase itself ceases to be a stable phase.
|
* point where the phase itself ceases to be a stable phase.
|
||||||
*
|
*
|
||||||
* This class doesn't do much at the initialization level.
|
* This class doesn't do much at the initialization level.
|
||||||
* It's SingleSpeciesTP::initThermo()
|
* Its SingleSpeciesTP::initThermo()
|
||||||
* member does check that one and only one species has been defined
|
* member does check that one and only one species has been defined
|
||||||
* to occupy the phase.
|
* to occupy the phase.
|
||||||
*
|
*
|
||||||
|
|
@ -521,7 +521,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TPX(doublereal t, doublereal p, const std::string& x);
|
void setState_TPX(doublereal t, doublereal p, const std::string& x);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
|
//! Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are set to Y[0] = 1.0.
|
* Note, the mass fractions are set to Y[0] = 1.0.
|
||||||
* Setting the pressure may involve the solution of a nonlinear equation.
|
* Setting the pressure may involve the solution of a nonlinear equation.
|
||||||
|
|
@ -533,7 +533,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TPY(doublereal t, doublereal p, const doublereal* y);
|
void setState_TPY(doublereal t, doublereal p, const doublereal* y);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase
|
//! Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are set to Y[0] = 1.0.
|
* Note, the mass fractions are set to Y[0] = 1.0.
|
||||||
* Setting the pressure may involve the solution of a nonlinear equation.
|
* Setting the pressure may involve the solution of a nonlinear equation.
|
||||||
|
|
@ -545,7 +545,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TPY(doublereal t, doublereal p, compositionMap& y);
|
void setState_TPY(doublereal t, doublereal p, compositionMap& y);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase
|
//! Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are set to Y[0] = 1.0.
|
* Note, the mass fractions are set to Y[0] = 1.0.
|
||||||
* Setting the pressure may involve the solution of a nonlinear equation.
|
* Setting the pressure may involve the solution of a nonlinear equation.
|
||||||
|
|
@ -569,7 +569,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_PX(doublereal p, doublereal* x);
|
void setState_PX(doublereal p, doublereal* x);
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) and mass fractions.
|
//! Set the internally stored pressure (Pa) and mass fractions.
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are set to Y[0] = 1.0.
|
* Note, the mass fractions are set to Y[0] = 1.0.
|
||||||
* Note, the temperature is held constant during this operation.
|
* Note, the temperature is held constant during this operation.
|
||||||
|
|
@ -581,7 +581,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_PY(doublereal p, doublereal* y);
|
void setState_PY(doublereal p, doublereal* y);
|
||||||
|
|
||||||
//! Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.
|
//! Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
|
||||||
/*!
|
/*!
|
||||||
* @param h Specific enthalpy (J/kg)
|
* @param h Specific enthalpy (J/kg)
|
||||||
* @param p Pressure (Pa)
|
* @param p Pressure (Pa)
|
||||||
|
|
|
||||||
|
|
@ -241,7 +241,7 @@ private:
|
||||||
*
|
*
|
||||||
* @param type Species thermo type.
|
* @param type Species thermo type.
|
||||||
* @param f Pointer to a SpeciesThermoFactory. optional parameter.
|
* @param f Pointer to a SpeciesThermoFactory. optional parameter.
|
||||||
* Defautls to NULL.
|
* Defaults to NULL.
|
||||||
*/
|
*/
|
||||||
SpeciesThermo* newSpeciesThermoMgr(int type, SpeciesThermoFactory* f=0);
|
SpeciesThermo* newSpeciesThermoMgr(int type, SpeciesThermoFactory* f=0);
|
||||||
|
|
||||||
|
|
@ -249,7 +249,7 @@ SpeciesThermo* newSpeciesThermoMgr(int type, SpeciesThermoFactory* f=0);
|
||||||
//!the type and (optionally) a pointer to the factory to use to create it.
|
//!the type and (optionally) a pointer to the factory to use to create it.
|
||||||
/*!
|
/*!
|
||||||
* This utility program is a basic factory operation for spawning a
|
* This utility program is a basic factory operation for spawning a
|
||||||
* new species reference-state thermo mananger
|
* new species reference-state thermo manager
|
||||||
*
|
*
|
||||||
* These functions allows for using a different factory class that
|
* These functions allows for using a different factory class that
|
||||||
* derives from SpeciesThermoFactory. However, no applications of this
|
* derives from SpeciesThermoFactory. However, no applications of this
|
||||||
|
|
@ -257,7 +257,7 @@ SpeciesThermo* newSpeciesThermoMgr(int type, SpeciesThermoFactory* f=0);
|
||||||
*
|
*
|
||||||
* @param stype String specifying the species thermo type
|
* @param stype String specifying the species thermo type
|
||||||
* @param f Pointer to a SpeciesThermoFactory. optional parameter.
|
* @param f Pointer to a SpeciesThermoFactory. optional parameter.
|
||||||
* Defautls to NULL.
|
* Defaults to NULL.
|
||||||
*/
|
*/
|
||||||
SpeciesThermo* newSpeciesThermoMgr(std::string& stype,
|
SpeciesThermo* newSpeciesThermoMgr(std::string& stype,
|
||||||
SpeciesThermoFactory* f=0);
|
SpeciesThermoFactory* f=0);
|
||||||
|
|
@ -275,7 +275,7 @@ SpeciesThermo* newSpeciesThermoMgr(std::string& stype,
|
||||||
* of species XML nodes that will be in the phase
|
* of species XML nodes that will be in the phase
|
||||||
*
|
*
|
||||||
* @param f Pointer to a SpeciesThermoFactory. optional parameter.
|
* @param f Pointer to a SpeciesThermoFactory. optional parameter.
|
||||||
* Defautls to NULL.
|
* Defaults to NULL.
|
||||||
* @param opt Boolean defaults to false.
|
* @param opt Boolean defaults to false.
|
||||||
*/
|
*/
|
||||||
SpeciesThermo* newSpeciesThermoMgr(std::vector<XML_Node*> spDataNodeList,
|
SpeciesThermo* newSpeciesThermoMgr(std::vector<XML_Node*> spDataNodeList,
|
||||||
|
|
|
||||||
|
|
@ -381,7 +381,7 @@ public:
|
||||||
*/
|
*/
|
||||||
SpeciesThermo1(const SpeciesThermo1& right);
|
SpeciesThermo1(const SpeciesThermo1& right);
|
||||||
|
|
||||||
//! Asignment Operator
|
//! Assignment Operator
|
||||||
/*!
|
/*!
|
||||||
* @param right Object to be copied
|
* @param right Object to be copied
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -126,7 +126,7 @@ public:
|
||||||
* species, m_kk. There is no restriction
|
* species, m_kk. There is no restriction
|
||||||
* on the sum of the mole fraction vector. Internally,
|
* on the sum of the mole fraction vector. Internally,
|
||||||
* the State object will normalize this vector before
|
* the State object will normalize this vector before
|
||||||
* storring its contents.
|
* storing its contents.
|
||||||
*/
|
*/
|
||||||
virtual void setMoleFractions(const doublereal* const x);
|
virtual void setMoleFractions(const doublereal* const x);
|
||||||
|
|
||||||
|
|
@ -166,7 +166,7 @@ public:
|
||||||
* Input vector of mass fractions. There is no restriction
|
* Input vector of mass fractions. There is no restriction
|
||||||
* on the sum of the mass fraction vector. Internally,
|
* on the sum of the mass fraction vector. Internally,
|
||||||
* the State object will normalize this vector before
|
* the State object will normalize this vector before
|
||||||
* storring its contents.
|
* storing its contents.
|
||||||
* Length is m_kk.
|
* Length is m_kk.
|
||||||
*/
|
*/
|
||||||
virtual void setMassFractions(const doublereal* const y);
|
virtual void setMassFractions(const doublereal* const y);
|
||||||
|
|
@ -315,7 +315,7 @@ public:
|
||||||
*/
|
*/
|
||||||
doublereal molarVolume() const;
|
doublereal molarVolume() const;
|
||||||
|
|
||||||
//! Set the internally storred density (kg/m^3) of the phase
|
//! Set the internally stored density (kg/m^3) of the phase
|
||||||
/*!
|
/*!
|
||||||
* Note the density of a phase is an indepedent variable.
|
* Note the density of a phase is an indepedent variable.
|
||||||
*
|
*
|
||||||
|
|
@ -325,7 +325,7 @@ public:
|
||||||
m_dens = density;
|
m_dens = density;
|
||||||
}
|
}
|
||||||
|
|
||||||
//! Set the internally storred molar density (kmol/m^3) of the phase.
|
//! Set the internally stored molar density (kmol/m^3) of the phase.
|
||||||
/*!
|
/*!
|
||||||
* @param molarDensity Input molar density (kmol/m^3).
|
* @param molarDensity Input molar density (kmol/m^3).
|
||||||
*/
|
*/
|
||||||
|
|
@ -333,7 +333,7 @@ public:
|
||||||
|
|
||||||
//! Set the temperature (K).
|
//! Set the temperature (K).
|
||||||
/*!
|
/*!
|
||||||
* This function sets the internally storred temperature of the phase.
|
* This function sets the internally stored temperature of the phase.
|
||||||
*
|
*
|
||||||
* @param temp Temperature in kelvin
|
* @param temp Temperature in kelvin
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -43,7 +43,7 @@ public:
|
||||||
*/
|
*/
|
||||||
StoichSubstance(const StoichSubstance& right);
|
StoichSubstance(const StoichSubstance& right);
|
||||||
|
|
||||||
//! Asignment operator
|
//! Assignment operator
|
||||||
/*!
|
/*!
|
||||||
* Assignment operator for the object. Constructed
|
* Assignment operator for the object. Constructed
|
||||||
* object will be a clone of this object, but will
|
* object will be a clone of this object, but will
|
||||||
|
|
@ -144,7 +144,7 @@ public:
|
||||||
//! Report the Pressure. Units: Pa.
|
//! Report the Pressure. Units: Pa.
|
||||||
/*!
|
/*!
|
||||||
* For an incompressible substance, the density is independent
|
* For an incompressible substance, the density is independent
|
||||||
* of pressure. This method simply returns the storred
|
* of pressure. This method simply returns the stored
|
||||||
* pressure value.
|
* pressure value.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const;
|
virtual doublereal pressure() const;
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
*/
|
*/
|
||||||
|
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -237,7 +237,7 @@ public:
|
||||||
//! Report the Pressure. Units: Pa.
|
//! Report the Pressure. Units: Pa.
|
||||||
/*!
|
/*!
|
||||||
* For an incompressible substance, the density is independent
|
* For an incompressible substance, the density is independent
|
||||||
* of pressure. This method simply returns the storred
|
* of pressure. This method simply returns the stored
|
||||||
* pressure value.
|
* pressure value.
|
||||||
*/
|
*/
|
||||||
virtual doublereal pressure() const;
|
virtual doublereal pressure() const;
|
||||||
|
|
@ -499,7 +499,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* For this phase, the density of the phase is specified in this block.
|
* For this phase, the density of the phase is specified in this block.
|
||||||
*
|
*
|
||||||
|
|
|
||||||
|
|
@ -180,7 +180,7 @@ public:
|
||||||
*/
|
*/
|
||||||
SurfPhase(const SurfPhase& right);
|
SurfPhase(const SurfPhase& right);
|
||||||
|
|
||||||
//! Asignment operator
|
//! Assignment operator
|
||||||
/*!
|
/*!
|
||||||
* Assignment operator for the object. Constructed
|
* Assignment operator for the object. Constructed
|
||||||
* object will be a clone of this object, but will
|
* object will be a clone of this object, but will
|
||||||
|
|
@ -203,7 +203,7 @@ public:
|
||||||
*/
|
*/
|
||||||
ThermoPhase* duplMyselfAsThermoPhase() const;
|
ThermoPhase* duplMyselfAsThermoPhase() const;
|
||||||
|
|
||||||
//----- reimplimented methods of class ThermoPhase ------
|
//----- reimplemented methods of class ThermoPhase ------
|
||||||
|
|
||||||
//! Equation of state type flag.
|
//! Equation of state type flag.
|
||||||
/*!
|
/*!
|
||||||
|
|
@ -277,7 +277,7 @@ public:
|
||||||
//! Return an array of partial molar volumes for the
|
//! Return an array of partial molar volumes for the
|
||||||
//! species in the mixture. Units: m^3/kmol.
|
//! species in the mixture. Units: m^3/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||||
|
|
@ -510,7 +510,7 @@ public:
|
||||||
return m_press;
|
return m_press;
|
||||||
}
|
}
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* This method must be reimplemented in derived classes, where it
|
* This method must be reimplemented in derived classes, where it
|
||||||
|
|
@ -686,7 +686,7 @@ protected:
|
||||||
*/
|
*/
|
||||||
mutable array_fp m_pe;
|
mutable array_fp m_pe;
|
||||||
|
|
||||||
//! vector storring the log of the size of each species.
|
//! vector storing the log of the size of each species.
|
||||||
/*!
|
/*!
|
||||||
* The size of each species is defined as the number of surface
|
* The size of each species is defined as the number of surface
|
||||||
* sites each species occupies.
|
* sites each species occupies.
|
||||||
|
|
@ -698,9 +698,9 @@ private:
|
||||||
//! Update the species reference state thermodynamic functions
|
//! Update the species reference state thermodynamic functions
|
||||||
/*!
|
/*!
|
||||||
* The polynomials for the standard state functions are only
|
* The polynomials for the standard state functions are only
|
||||||
* reevalulated if the temperature has changed.
|
* reevaluated if the temperature has changed.
|
||||||
*
|
*
|
||||||
* @param force Boolean, which if true, forces a reevalulation
|
* @param force Boolean, which if true, forces a reevaluation
|
||||||
* of the thermo polynomials.
|
* of the thermo polynomials.
|
||||||
* default = false.
|
* default = false.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -33,10 +33,10 @@ class VPSSMgr;
|
||||||
*/
|
*/
|
||||||
//@{
|
//@{
|
||||||
|
|
||||||
//! Specific error to be thrown if the type of Thermo mananger is unrecognized.
|
//! Specific error to be thrown if the type of Thermo manager is unrecognized.
|
||||||
/*!
|
/*!
|
||||||
* This particular error class may be caught, if the application may have other
|
* This particular error class may be caught, if the application may have other
|
||||||
* models that the main Cantera appliation doesn't know about.
|
* models that the main Cantera application doesn't know about.
|
||||||
*/
|
*/
|
||||||
class UnknownThermoPhaseModel : public CanteraError
|
class UnknownThermoPhaseModel : public CanteraError
|
||||||
{
|
{
|
||||||
|
|
|
||||||
|
|
@ -198,7 +198,7 @@ class XML_Node;
|
||||||
* Typically, the way the ThermoPhase object works is that there are a set
|
* Typically, the way the ThermoPhase object works is that there are a set
|
||||||
* of functions that set the state of the phase via setting the internal
|
* of functions that set the state of the phase via setting the internal
|
||||||
* independent variables. Then, there are another set of functions that
|
* independent variables. Then, there are another set of functions that
|
||||||
* query the thermodynamic functions evalulated at the current %State of the
|
* query the thermodynamic functions evaluated at the current %State of the
|
||||||
* phase. Internally, most of the intermediate work generally occurs at the
|
* phase. Internally, most of the intermediate work generally occurs at the
|
||||||
* point where the internal state of the system is set and not at the time
|
* point where the internal state of the system is set and not at the time
|
||||||
* when individual thermodynamic functions are queried (though the actual
|
* when individual thermodynamic functions are queried (though the actual
|
||||||
|
|
@ -350,7 +350,7 @@ class XML_Node;
|
||||||
* where \f$ \nu_k \f$ is the charge of species k, and \f$ \phi_p \f$ is
|
* where \f$ \nu_k \f$ is the charge of species k, and \f$ \phi_p \f$ is
|
||||||
* the electric potential of phase p.
|
* the electric potential of phase p.
|
||||||
*
|
*
|
||||||
* The potential \f$ \phi_p \f$ is tracked and internally storred within
|
* The potential \f$ \phi_p \f$ is tracked and internally stored within
|
||||||
* the base %ThermoPhase object. It constitutes a specification of the
|
* the base %ThermoPhase object. It constitutes a specification of the
|
||||||
* internal state of the phase; it's the third state variable, the first
|
* internal state of the phase; it's the third state variable, the first
|
||||||
* two being temperature and density (or, pressure, for incompressible
|
* two being temperature and density (or, pressure, for incompressible
|
||||||
|
|
@ -405,7 +405,7 @@ class XML_Node;
|
||||||
* the standard chemical potential at unit activity,
|
* the standard chemical potential at unit activity,
|
||||||
* which depends on the temperature and pressure,
|
* which depends on the temperature and pressure,
|
||||||
* but not on the composition. The
|
* but not on the composition. The
|
||||||
* activity is dimensionless. Within liquid electrolytes its common to use a
|
* activity is dimensionless. Within liquid electrolytes it's common to use a
|
||||||
* molality convention, where solute species employ the molality-based
|
* molality convention, where solute species employ the molality-based
|
||||||
* activity coefficients:
|
* activity coefficients:
|
||||||
*
|
*
|
||||||
|
|
@ -912,7 +912,7 @@ public:
|
||||||
return err("pressure");
|
return err("pressure");
|
||||||
}
|
}
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* This method must be reimplemented in derived classes, where it
|
* This method must be reimplemented in derived classes, where it
|
||||||
|
|
@ -1021,7 +1021,7 @@ public:
|
||||||
* cAC_CONVENTION_MOLAR 0
|
* cAC_CONVENTION_MOLAR 0
|
||||||
* - default
|
* - default
|
||||||
*
|
*
|
||||||
* - Molality-based acvtivities
|
* - Molality-based activities
|
||||||
* (unit activity of solutes at a hypothetical 1 molal
|
* (unit activity of solutes at a hypothetical 1 molal
|
||||||
* solution referenced to infinite dilution at all
|
* solution referenced to infinite dilution at all
|
||||||
* pressures and temperatures).
|
* pressures and temperatures).
|
||||||
|
|
@ -1239,7 +1239,7 @@ public:
|
||||||
//! Return an array of partial molar internal energies for the
|
//! Return an array of partial molar internal energies for the
|
||||||
//! species in the mixture. Units: J/kmol.
|
//! species in the mixture. Units: J/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param ubar Output vector of speciar partial molar internal energies.
|
* @param ubar Output vector of species partial molar internal energies.
|
||||||
* Length = m_kk. units are J/kmol.
|
* Length = m_kk. units are J/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarIntEnergies(doublereal* ubar) const {
|
virtual void getPartialMolarIntEnergies(doublereal* ubar) const {
|
||||||
|
|
@ -1260,7 +1260,7 @@ public:
|
||||||
//! Return an array of partial molar volumes for the
|
//! Return an array of partial molar volumes for the
|
||||||
//! species in the mixture. Units: m^3/kmol.
|
//! species in the mixture. Units: m^3/kmol.
|
||||||
/*!
|
/*!
|
||||||
* @param vbar Output vector of speciar partial molar volumes.
|
* @param vbar Output vector of species partial molar volumes.
|
||||||
* Length = m_kk. units are m^3/kmol.
|
* Length = m_kk. units are m^3/kmol.
|
||||||
*/
|
*/
|
||||||
virtual void getPartialMolarVolumes(doublereal* vbar) const {
|
virtual void getPartialMolarVolumes(doublereal* vbar) const {
|
||||||
|
|
@ -1621,7 +1621,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TPX(doublereal t, doublereal p, const std::string& x);
|
void setState_TPX(doublereal t, doublereal p, const std::string& x);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
|
//! Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are set first before the pressure is set.
|
* Note, the mass fractions are set first before the pressure is set.
|
||||||
* Setting the pressure may involve the solution of a nonlinear equation.
|
* Setting the pressure may involve the solution of a nonlinear equation.
|
||||||
|
|
@ -1633,7 +1633,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TPY(doublereal t, doublereal p, const doublereal* y);
|
void setState_TPY(doublereal t, doublereal p, const doublereal* y);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase
|
//! Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are set first before the pressure is set.
|
* Note, the mass fractions are set first before the pressure is set.
|
||||||
* Setting the pressure may involve the solution of a nonlinear equation.
|
* Setting the pressure may involve the solution of a nonlinear equation.
|
||||||
|
|
@ -1645,7 +1645,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_TPY(doublereal t, doublereal p, compositionMap& y);
|
void setState_TPY(doublereal t, doublereal p, compositionMap& y);
|
||||||
|
|
||||||
//! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase
|
//! Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase
|
||||||
/*!
|
/*!
|
||||||
* Note, the mass fractions are set first before the pressure is set.
|
* Note, the mass fractions are set first before the pressure is set.
|
||||||
* Setting the pressure may involve the solution of a nonlinear equation.
|
* Setting the pressure may involve the solution of a nonlinear equation.
|
||||||
|
|
@ -1677,7 +1677,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_PX(doublereal p, doublereal* x);
|
void setState_PX(doublereal p, doublereal* x);
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) and mass fractions.
|
//! Set the internally stored pressure (Pa) and mass fractions.
|
||||||
/*!
|
/*!
|
||||||
* Note, the temperature is held constant during this operation.
|
* Note, the temperature is held constant during this operation.
|
||||||
* Note, the mass fractions are set first before the pressure is set.
|
* Note, the mass fractions are set first before the pressure is set.
|
||||||
|
|
@ -1689,7 +1689,7 @@ public:
|
||||||
*/
|
*/
|
||||||
void setState_PY(doublereal p, doublereal* y);
|
void setState_PY(doublereal p, doublereal* y);
|
||||||
|
|
||||||
//! Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.
|
//! Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
|
||||||
/*!
|
/*!
|
||||||
* @param h Specific enthalpy (J/kg)
|
* @param h Specific enthalpy (J/kg)
|
||||||
* @param p Pressure (Pa)
|
* @param p Pressure (Pa)
|
||||||
|
|
@ -1794,7 +1794,7 @@ public:
|
||||||
* Called by function 'equilibrate' in ChemEquil.h to transfer
|
* Called by function 'equilibrate' in ChemEquil.h to transfer
|
||||||
* the element potentials to this object after every successful
|
* the element potentials to this object after every successful
|
||||||
* equilibration routine.
|
* equilibration routine.
|
||||||
* The element potentials are storred in their dimensionless
|
* The element potentials are stored in their dimensionless
|
||||||
* forms, calculated by dividing by RT.
|
* forms, calculated by dividing by RT.
|
||||||
*
|
*
|
||||||
* @param lambda Input vector containing the element potentials.
|
* @param lambda Input vector containing the element potentials.
|
||||||
|
|
@ -1803,14 +1803,14 @@ public:
|
||||||
void setElementPotentials(const vector_fp& lambda);
|
void setElementPotentials(const vector_fp& lambda);
|
||||||
|
|
||||||
|
|
||||||
//! Returns the element potentials storred in the ThermoPhase object
|
//! Returns the element potentials stored in the ThermoPhase object
|
||||||
/*!
|
/*!
|
||||||
* Returns the storred element potentials.
|
* Returns the stored element potentials.
|
||||||
* The element potentials are retrieved from their storred
|
* The element potentials are retrieved from their stored
|
||||||
* dimensionless forms by multiplying by RT.
|
* dimensionless forms by multiplying by RT.
|
||||||
* @param lambda Output vector containing the element potentials.
|
* @param lambda Output vector containing the element potentials.
|
||||||
* Length = nElements. Units are Joules/kmol.
|
* Length = nElements. Units are Joules/kmol.
|
||||||
* @return bool indicating whether thare are any valid storred element
|
* @return bool indicating whether thare are any valid stored element
|
||||||
* potentials. The calling routine should check this
|
* potentials. The calling routine should check this
|
||||||
* bool. In the case that there aren't any, lambda is not
|
* bool. In the case that there aren't any, lambda is not
|
||||||
* touched.
|
* touched.
|
||||||
|
|
@ -2094,7 +2094,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* @param eosdata An XML_Node object corresponding to
|
* @param eosdata An XML_Node object corresponding to
|
||||||
* the "thermo" entry for this phase in the input file.
|
* the "thermo" entry for this phase in the input file.
|
||||||
|
|
@ -2254,7 +2254,7 @@ protected:
|
||||||
*/
|
*/
|
||||||
size_t m_index;
|
size_t m_index;
|
||||||
|
|
||||||
//! Storred value of the electric potential for this phase
|
//! Stored value of the electric potential for this phase
|
||||||
/*!
|
/*!
|
||||||
* Units are Volts
|
* Units are Volts
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
* class \link Cantera::VPSSMgr VPSSMgr\endlink).
|
* class \link Cantera::VPSSMgr VPSSMgr\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -549,12 +549,12 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual void setState_P(doublereal P);
|
virtual void setState_P(doublereal P);
|
||||||
|
|
||||||
//! Return the temperatue storred in the object
|
//! Return the temperatue stored in the object
|
||||||
doublereal temperature() const {
|
doublereal temperature() const {
|
||||||
return m_tlast;
|
return m_tlast;
|
||||||
}
|
}
|
||||||
|
|
||||||
//! Return the pressure storred in the object
|
//! Return the pressure stored in the object
|
||||||
doublereal pressure() const {
|
doublereal pressure() const {
|
||||||
return m_plast;
|
return m_plast;
|
||||||
}
|
}
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
* \link Cantera::VPSSMgr_ConstVol VPSSMgr_ConstVol \endlink).
|
* \link Cantera::VPSSMgr_ConstVol VPSSMgr_ConstVol \endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
* class \link Cantera::VPSSMgr_General VPSSMgr_General\endlink).
|
* class \link Cantera::VPSSMgr_General VPSSMgr_General\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2007) Sandia Corporation. Under the terms of
|
* Copyright (2007) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
* class \link Cantera::VPSSMgr_IdealGas VPSSMgr_IdealGas\endlink).
|
* class \link Cantera::VPSSMgr_IdealGas VPSSMgr_IdealGas\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -8,7 +8,7 @@
|
||||||
* class \link Cantera::VPSSMgr_ConstVol VPSSMgr_ConstVol\endlink).
|
* class \link Cantera::VPSSMgr_ConstVol VPSSMgr_ConstVol\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@
|
||||||
* class \link Cantera::VPSSMgr_Water_HKFT VPSSMgr_Water_HKFT\endlink).
|
* class \link Cantera::VPSSMgr_Water_HKFT VPSSMgr_Water_HKFT\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -8,7 +8,7 @@
|
||||||
* class \link Cantera::VPSSMgr VPSSMgr\endlink).
|
* class \link Cantera::VPSSMgr VPSSMgr\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -9,7 +9,7 @@
|
||||||
* methods for calculating liquid electrolyte thermodynamics.
|
* methods for calculating liquid electrolyte thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -286,7 +286,7 @@ public:
|
||||||
virtual void setTemperature(const doublereal temp);
|
virtual void setTemperature(const doublereal temp);
|
||||||
|
|
||||||
|
|
||||||
//! Set the internally storred pressure (Pa) at constant
|
//! Set the internally stored pressure (Pa) at constant
|
||||||
//! temperature and composition
|
//! temperature and composition
|
||||||
/*!
|
/*!
|
||||||
* Currently this passes down to setState_TP(). It does not
|
* Currently this passes down to setState_TP(). It does not
|
||||||
|
|
@ -337,7 +337,7 @@ public:
|
||||||
//! Returns the current pressure of the phase
|
//! Returns the current pressure of the phase
|
||||||
/*!
|
/*!
|
||||||
* The pressure is an independent variable in this phase. Its current value
|
* The pressure is an independent variable in this phase. Its current value
|
||||||
* is storred in the object VPStandardStateTP.
|
* is stored in the object VPStandardStateTP.
|
||||||
*
|
*
|
||||||
* @return return the pressure in pascals.
|
* @return return the pressure in pascals.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
* and class \link Cantera::WaterProps WaterProps\endlink).
|
* and class \link Cantera::WaterProps WaterProps\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -40,7 +40,7 @@ class PDSS_Water;
|
||||||
* where \f$ \nu_k \f$ is the charge of species <I>k</I>, and \f$ \phi_p \f$ is
|
* where \f$ \nu_k \f$ is the charge of species <I>k</I>, and \f$ \phi_p \f$ is
|
||||||
* the electric potential of phase <I>p</I>.
|
* the electric potential of phase <I>p</I>.
|
||||||
*
|
*
|
||||||
* The potential \f$ \phi_p \f$ is tracked and internally storred within
|
* The potential \f$ \phi_p \f$ is tracked and internally stored within
|
||||||
* the base %ThermoPhase object. It constitutes a specification of the
|
* the base %ThermoPhase object. It constitutes a specification of the
|
||||||
* internal state of the phase; it's the third state variable, the first
|
* internal state of the phase; it's the third state variable, the first
|
||||||
* two being temperature and density (or, pressure, for incompressible
|
* two being temperature and density (or, pressure, for incompressible
|
||||||
|
|
|
||||||
|
|
@ -5,7 +5,7 @@
|
||||||
* basis (See class \link Cantera::WaterPropsIAPWS WaterPropsIAPWS\endlink).
|
* basis (See class \link Cantera::WaterPropsIAPWS WaterPropsIAPWS\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
* Copyright (2005) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -109,7 +109,7 @@ namespace Cantera
|
||||||
*
|
*
|
||||||
* This class is not a %ThermoPhase. However, it does maintain an internal state of
|
* This class is not a %ThermoPhase. However, it does maintain an internal state of
|
||||||
* the object that is dependent on temperature and density. The internal state
|
* the object that is dependent on temperature and density. The internal state
|
||||||
* is characterized by an internally storred \f$ \tau\f$ and a \f$ \delta \f$ value,
|
* is characterized by an internally stored \f$ \tau\f$ and a \f$ \delta \f$ value,
|
||||||
* and an iState value, which indicates whether the point is a liquid, a gas,
|
* and an iState value, which indicates whether the point is a liquid, a gas,
|
||||||
* or a supercritical fluid.
|
* or a supercritical fluid.
|
||||||
* Along with that the \f$ \tau\f$ and a \f$ \delta \f$ values are polynomials of
|
* Along with that the \f$ \tau\f$ and a \f$ \delta \f$ values are polynomials of
|
||||||
|
|
@ -117,13 +117,13 @@ namespace Cantera
|
||||||
* Therefore, whenever \f$ \tau\f$ or \f$ \delta \f$ is changed, the function setState()
|
* Therefore, whenever \f$ \tau\f$ or \f$ \delta \f$ is changed, the function setState()
|
||||||
* must be called in order for the internal state to be kept up to date.
|
* must be called in order for the internal state to be kept up to date.
|
||||||
*
|
*
|
||||||
* The class is pretty straightfoward. However, one function deserves mention.
|
* The class is pretty straightforward. However, one function deserves mention.
|
||||||
* the #density() function calculates the density that is consistent with
|
* the #density() function calculates the density that is consistent with
|
||||||
* a particular value of the temperature and pressure. It may therefore be
|
* a particular value of the temperature and pressure. It may therefore be
|
||||||
* multivalued or potentially there may be no answer from this function. It therefore
|
* multivalued or potentially there may be no answer from this function. It therefore
|
||||||
* takes a phase guess and a density guess as optional parameters. If no guesses are
|
* takes a phase guess and a density guess as optional parameters. If no guesses are
|
||||||
* supplied to density(), a gas phase guess is assumed. This may or may not be what
|
* supplied to density(), a gas phase guess is assumed. This may or may not be what
|
||||||
* is wanted. Therefore, density() should usually at leat be supplied with a phase
|
* is wanted. Therefore, density() should usually at least be supplied with a phase
|
||||||
* guess so that it may manufacture an appropriate density guess.
|
* guess so that it may manufacture an appropriate density guess.
|
||||||
* #density() manufactures the initial density guess, nondimensionalizes everything,
|
* #density() manufactures the initial density guess, nondimensionalizes everything,
|
||||||
* and then calls #WaterPropsIAPWSphi::dfind(), which does the iterative calculation
|
* and then calls #WaterPropsIAPWSphi::dfind(), which does the iterative calculation
|
||||||
|
|
@ -148,7 +148,7 @@ namespace Cantera
|
||||||
* multivalued. Therefore, we need to supply in addition a phase guess and a rho guess
|
* multivalued. Therefore, we need to supply in addition a phase guess and a rho guess
|
||||||
* to the input temperature and pressure.
|
* to the input temperature and pressure.
|
||||||
* The psat() function sets the internal state to the saturated liquid or saturated gas
|
* The psat() function sets the internal state to the saturated liquid or saturated gas
|
||||||
* state, dependeing on the waterState parameter.
|
* state, depending on the waterState parameter.
|
||||||
*
|
*
|
||||||
* Because the underlying object WaterPropsIAPWSphi is privately held, you can be
|
* Because the underlying object WaterPropsIAPWSphi is privately held, you can be
|
||||||
* sure that the underlying state of this object doesn't change except due to the
|
* sure that the underlying state of this object doesn't change except due to the
|
||||||
|
|
@ -236,7 +236,7 @@ public:
|
||||||
* multivalued or potentially there may be no answer from this function. It therefore
|
* multivalued or potentially there may be no answer from this function. It therefore
|
||||||
* takes a phase guess and a density guess as optional parameters. If no guesses are
|
* takes a phase guess and a density guess as optional parameters. If no guesses are
|
||||||
* supplied to density(), a gas phase guess is assumed. This may or may not be what
|
* supplied to density(), a gas phase guess is assumed. This may or may not be what
|
||||||
* is wanted. Therefore, density() should usually at leat be supplied with a phase
|
* is wanted. Therefore, density() should usually at least be supplied with a phase
|
||||||
* guess so that it may manufacture an appropriate density guess.
|
* guess so that it may manufacture an appropriate density guess.
|
||||||
* #density() manufactures the initial density guess, nondimensionalizes everything,
|
* #density() manufactures the initial density guess, nondimensionalizes everything,
|
||||||
* and then calls #WaterPropsIAPWSphi::dfind(), which does the iterative calculation
|
* and then calls #WaterPropsIAPWSphi::dfind(), which does the iterative calculation
|
||||||
|
|
@ -266,7 +266,7 @@ public:
|
||||||
* takes a phase guess and a density guess as optional parameters. If no guesses are
|
* takes a phase guess and a density guess as optional parameters. If no guesses are
|
||||||
|
|
||||||
* supplied to density(), a gas phase guess is assumed. This may or may not be what
|
* supplied to density(), a gas phase guess is assumed. This may or may not be what
|
||||||
* is wanted. Therefore, density() should usually at leat be supplied with a phase
|
* is wanted. Therefore, density() should usually at least be supplied with a phase
|
||||||
* guess so that it may manufacture an appropriate density guess.
|
* guess so that it may manufacture an appropriate density guess.
|
||||||
* #density() manufactures the initial density guess, nondimensionalizes everything,
|
* #density() manufactures the initial density guess, nondimensionalizes everything,
|
||||||
* and then calls #WaterPropsIAPWSphi::dfind(), which does the iterative calculation
|
* and then calls #WaterPropsIAPWSphi::dfind(), which does the iterative calculation
|
||||||
|
|
@ -293,7 +293,7 @@ public:
|
||||||
|
|
||||||
//! Returns the temperature (Kelvin)
|
//! Returns the temperature (Kelvin)
|
||||||
/*!
|
/*!
|
||||||
* @return Returns the internally storred temperature
|
* @return Returns the internally stored temperature
|
||||||
*/
|
*/
|
||||||
doublereal temperature() const;
|
doublereal temperature() const;
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
||||||
* This class calculates dimensionless quantitites.
|
* This class calculates dimensionless quantitites.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -4,7 +4,7 @@
|
||||||
* and class \link Cantera::WaterSSTP WaterSSTP\endlink).
|
* and class \link Cantera::WaterSSTP WaterSSTP\endlink).
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
@ -506,7 +506,7 @@ public:
|
||||||
* an input file. It should be overloaded in subclasses to set
|
* an input file. It should be overloaded in subclasses to set
|
||||||
* any parameters that are specific to that particular phase
|
* any parameters that are specific to that particular phase
|
||||||
* model. Note, this method is called before the phase is
|
* model. Note, this method is called before the phase is
|
||||||
* initialzed with elements and/or species.
|
* initialized with elements and/or species.
|
||||||
*
|
*
|
||||||
* @param eosdata An XML_Node object corresponding to
|
* @param eosdata An XML_Node object corresponding to
|
||||||
* the "thermo" entry for this phase in the input file.
|
* the "thermo" entry for this phase in the input file.
|
||||||
|
|
|
||||||
|
|
@ -5,7 +5,7 @@
|
||||||
* thermodynamics.
|
* thermodynamics.
|
||||||
*/
|
*/
|
||||||
/*
|
/*
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
* Copyright (2006) Sandia Corporation. Under the terms of
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||||
* U.S. Government retains certain rights in this software.
|
* U.S. Government retains certain rights in this software.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -569,7 +569,7 @@ private:
|
||||||
//! Internal storage for species polarizability
|
//! Internal storage for species polarizability
|
||||||
vector_fp m_alpha;
|
vector_fp m_alpha;
|
||||||
|
|
||||||
//! Current Temperature -> locally storred
|
//! Current Temperature -> locally stored
|
||||||
/*!
|
/*!
|
||||||
* This is used to test whether new temperature computations
|
* This is used to test whether new temperature computations
|
||||||
* should be performed.
|
* should be performed.
|
||||||
|
|
@ -666,7 +666,7 @@ private:
|
||||||
|
|
||||||
//! Mode for fitting the species viscosities
|
//! Mode for fitting the species viscosities
|
||||||
/*!
|
/*!
|
||||||
* Either its CK_Mode or its cantera mode
|
* Either it's CK_Mode or it's cantera mode
|
||||||
* in CK_Mode visc is fitted to a polynomial
|
* in CK_Mode visc is fitted to a polynomial
|
||||||
* in Cantera mode sqrt(visc) is fitted.
|
* in Cantera mode sqrt(visc) is fitted.
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -32,7 +32,7 @@ namespace Cantera
|
||||||
* Not all of these are handled by each class and each class
|
* Not all of these are handled by each class and each class
|
||||||
* should handle exceptions where the transport property is not handled.
|
* should handle exceptions where the transport property is not handled.
|
||||||
*
|
*
|
||||||
* Tranport properties currently on the list
|
* Transport properties currently on the list
|
||||||
*
|
*
|
||||||
* 0 - viscosity
|
* 0 - viscosity
|
||||||
* 1 - Ionic conductivity
|
* 1 - Ionic conductivity
|
||||||
|
|
@ -89,7 +89,7 @@ class LTPspecies
|
||||||
|
|
||||||
public:
|
public:
|
||||||
|
|
||||||
//! Construct an LTPspecies object for a liquid tranport property.
|
//! Construct an LTPspecies object for a liquid transport property.
|
||||||
/*!
|
/*!
|
||||||
* The species transport property is constructed from the XML node,
|
* The species transport property is constructed from the XML node,
|
||||||
* \verbatim <propNode>, \endverbatim that is a child of the
|
* \verbatim <propNode>, \endverbatim that is a child of the
|
||||||
|
|
@ -128,7 +128,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual LTPspecies* duplMyselfAsLTPspecies() const;
|
virtual LTPspecies* duplMyselfAsLTPspecies() const;
|
||||||
|
|
||||||
//! Returns the vector of pure species tranport property
|
//! Returns the vector of pure species transport property
|
||||||
/*!
|
/*!
|
||||||
* The pure species transport property (i.e. pure species viscosity)
|
* The pure species transport property (i.e. pure species viscosity)
|
||||||
* is returned. Any temperature and composition dependence will be
|
* is returned. Any temperature and composition dependence will be
|
||||||
|
|
@ -185,8 +185,8 @@ protected:
|
||||||
* For example, to have Li+ and Ca+ represent the mixing
|
* For example, to have Li+ and Ca+ represent the mixing
|
||||||
* transport properties of LiCl and CaCl2, the weightings for
|
* transport properties of LiCl and CaCl2, the weightings for
|
||||||
* Li+ would be 2.0, for K+ would be 3.0 and for Cl- would be 0.0.
|
* Li+ would be 2.0, for K+ would be 3.0 and for Cl- would be 0.0.
|
||||||
* The tranport properties for Li+ would be those for LiCl and
|
* The transport properties for Li+ would be those for LiCl and
|
||||||
* the tranport properties for Ca+ would be those for CaCl2.
|
* the transport properties for Ca+ would be those for CaCl2.
|
||||||
* The transport properties for Cl- should be something innoccuous like
|
* The transport properties for Cl- should be something innoccuous like
|
||||||
* 1.0--note that 0.0 is not innocuous if there are logarithms involved.
|
* 1.0--note that 0.0 is not innocuous if there are logarithms involved.
|
||||||
*/
|
*/
|
||||||
|
|
@ -208,7 +208,7 @@ protected:
|
||||||
* <hydrodynamicRadius model="Constant" units="A">
|
* <hydrodynamicRadius model="Constant" units="A">
|
||||||
* 1.000
|
* 1.000
|
||||||
* </hydrodynamicRadius>
|
* </hydrodynamicRadius>
|
||||||
* <!-- other tranport properties -->
|
* <!-- other transport properties -->
|
||||||
* </transport>
|
* </transport>
|
||||||
* </species>
|
* </species>
|
||||||
* \endverbatim
|
* \endverbatim
|
||||||
|
|
@ -218,7 +218,7 @@ class LTPspecies_Const : public LTPspecies
|
||||||
|
|
||||||
public:
|
public:
|
||||||
|
|
||||||
//! Construct an LTPspecies object for a liquid tranport property
|
//! Construct an LTPspecies object for a liquid transport property
|
||||||
//! expressed as a constant value.
|
//! expressed as a constant value.
|
||||||
/** The transport property is constructed from the XML node,
|
/** The transport property is constructed from the XML node,
|
||||||
* \verbatim <propNode>, \endverbatim that is a child of the
|
* \verbatim <propNode>, \endverbatim that is a child of the
|
||||||
|
|
@ -256,7 +256,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual LTPspecies* duplMyselfAsLTPspecies() const;
|
virtual LTPspecies* duplMyselfAsLTPspecies() const;
|
||||||
|
|
||||||
//! Returns the pure species tranport property
|
//! Returns the pure species transport property
|
||||||
/*!
|
/*!
|
||||||
* The pure species transport property (i.e. pure species viscosity)
|
* The pure species transport property (i.e. pure species viscosity)
|
||||||
* is returned. Any temperature and composition dependence will be
|
* is returned. Any temperature and composition dependence will be
|
||||||
|
|
@ -290,7 +290,7 @@ public:
|
||||||
* <b>0.0</b>
|
* <b>0.0</b>
|
||||||
* <E units="J/kmol">23788.e3</E>
|
* <E units="J/kmol">23788.e3</E>
|
||||||
* </viscosity>
|
* </viscosity>
|
||||||
* <!-- other tranport properties -->
|
* <!-- other transport properties -->
|
||||||
* </transport>
|
* </transport>
|
||||||
* </species>
|
* </species>
|
||||||
* \endverbatim
|
* \endverbatim
|
||||||
|
|
@ -300,7 +300,7 @@ class LTPspecies_Arrhenius : public LTPspecies
|
||||||
|
|
||||||
public:
|
public:
|
||||||
|
|
||||||
//! Construct an LTPspecies object for a liquid tranport property
|
//! Construct an LTPspecies object for a liquid transport property
|
||||||
//! expressed in extended Arrhenius form.
|
//! expressed in extended Arrhenius form.
|
||||||
/*!
|
/*!
|
||||||
* The transport property is constructed from the XML node,
|
* The transport property is constructed from the XML node,
|
||||||
|
|
@ -399,7 +399,7 @@ protected:
|
||||||
* <thermalConductivity model="coeffs">
|
* <thermalConductivity model="coeffs">
|
||||||
* <floatArray size="2"> 0.6, -15.0e-5 </floatArray>
|
* <floatArray size="2"> 0.6, -15.0e-5 </floatArray>
|
||||||
* </thermalConductivity>
|
* </thermalConductivity>
|
||||||
* <!-- other tranport properties -->
|
* <!-- other transport properties -->
|
||||||
* </transport>
|
* </transport>
|
||||||
* </species>
|
* </species>
|
||||||
* \endverbatim
|
* \endverbatim
|
||||||
|
|
@ -409,7 +409,7 @@ class LTPspecies_Poly : public LTPspecies
|
||||||
|
|
||||||
public:
|
public:
|
||||||
|
|
||||||
//! Construct an LTPspecies object for a liquid tranport property expressed as a polynomial in temperature.
|
//! Construct an LTPspecies object for a liquid transport property expressed as a polynomial in temperature.
|
||||||
/*!
|
/*!
|
||||||
* The transport property is constructed from the XML node, \verbatim <propNode>, \endverbatim that is a child of the
|
* The transport property is constructed from the XML node, \verbatim <propNode>, \endverbatim that is a child of the
|
||||||
* \verbatim <transport> \endverbatim node and specifies a type of transport property (like viscosity).
|
* \verbatim <transport> \endverbatim node and specifies a type of transport property (like viscosity).
|
||||||
|
|
@ -446,7 +446,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual LTPspecies* duplMyselfAsLTPspecies() const;
|
virtual LTPspecies* duplMyselfAsLTPspecies() const;
|
||||||
|
|
||||||
//! Returns the pure species tranport property
|
//! Returns the pure species transport property
|
||||||
/*!
|
/*!
|
||||||
* The pure species transport property (i.e. pure species viscosity)
|
* The pure species transport property (i.e. pure species viscosity)
|
||||||
* is returned. Any temperature and composition dependence will be
|
* is returned. Any temperature and composition dependence will be
|
||||||
|
|
@ -486,7 +486,7 @@ protected:
|
||||||
* <thermalConductivity model="expT">
|
* <thermalConductivity model="expT">
|
||||||
* <floatArray size="2"> 0.6, -15.0e-5 </floatArray>
|
* <floatArray size="2"> 0.6, -15.0e-5 </floatArray>
|
||||||
* </thermalConductivity>
|
* </thermalConductivity>
|
||||||
* <!-- other tranport properties -->
|
* <!-- other transport properties -->
|
||||||
* </transport>
|
* </transport>
|
||||||
* </species>
|
* </species>
|
||||||
* \endverbatim
|
* \endverbatim
|
||||||
|
|
@ -496,7 +496,7 @@ class LTPspecies_ExpT : public LTPspecies
|
||||||
|
|
||||||
public:
|
public:
|
||||||
|
|
||||||
//! Construct an LTPspecies object for a liquid tranport property
|
//! Construct an LTPspecies object for a liquid transport property
|
||||||
//! expressed as an exponential in temperature.
|
//! expressed as an exponential in temperature.
|
||||||
/*!
|
/*!
|
||||||
* The transport property is constructed from the XML node, \verbatim <propNode>, \endverbatim that is a child of the
|
* The transport property is constructed from the XML node, \verbatim <propNode>, \endverbatim that is a child of the
|
||||||
|
|
@ -535,7 +535,7 @@ public:
|
||||||
*/
|
*/
|
||||||
virtual LTPspecies* duplMyselfAsLTPspecies() const;
|
virtual LTPspecies* duplMyselfAsLTPspecies() const;
|
||||||
|
|
||||||
//! Returns the pure species tranport property
|
//! Returns the pure species transport property
|
||||||
/*!
|
/*!
|
||||||
* The pure species transport property (i.e. pure species viscosity)
|
* The pure species transport property (i.e. pure species viscosity)
|
||||||
* is returned. Any temperature and composition dependence will be
|
* is returned. Any temperature and composition dependence will be
|
||||||
|
|
|
||||||
|
|
@ -1291,7 +1291,7 @@ private:
|
||||||
//! Matrix for the stefan maxwell equation.
|
//! Matrix for the stefan maxwell equation.
|
||||||
DenseMatrix m_A;
|
DenseMatrix m_A;
|
||||||
|
|
||||||
//! Current Temperature -> locally storred
|
//! Current Temperature -> locally stored
|
||||||
/*!
|
/*!
|
||||||
* This is used to test whether new temperature computations
|
* This is used to test whether new temperature computations
|
||||||
* should be performed.
|
* should be performed.
|
||||||
|
|
|
||||||
|
|
@ -25,7 +25,7 @@ namespace Cantera
|
||||||
* A LiquidTransportData object is created for each species.
|
* A LiquidTransportData object is created for each species.
|
||||||
*
|
*
|
||||||
* This class is mainly used to collect transport properties
|
* This class is mainly used to collect transport properties
|
||||||
* from the parse phase in the TranportFactory and transfer
|
* from the parse phase in the TransportFactory and transfer
|
||||||
* them to the Transport class. Transport properties are
|
* them to the Transport class. Transport properties are
|
||||||
* expressed by subclasses of LTPspecies.
|
* expressed by subclasses of LTPspecies.
|
||||||
* One may need to be careful about deleting pointers to LTPspecies
|
* One may need to be careful about deleting pointers to LTPspecies
|
||||||
|
|
|
||||||
|
|
@ -196,12 +196,12 @@ public:
|
||||||
//! Returns the Mixture-averaged diffusion coefficients [m^2/s].
|
//! Returns the Mixture-averaged diffusion coefficients [m^2/s].
|
||||||
/*!
|
/*!
|
||||||
* Returns the mixture averaged diffusion coefficients for a gas, appropriate for calculating the
|
* Returns the mixture averaged diffusion coefficients for a gas, appropriate for calculating the
|
||||||
* mass averged diffusive flux with respect to the mass averaged velocity using gradients of the
|
* mass averaged diffusive flux with respect to the mass averaged velocity using gradients of the
|
||||||
* mole fraction.
|
* mole fraction.
|
||||||
* Note, for the single species case or the pure fluid case the routine returns the self-diffusion coefficient.
|
* Note, for the single species case or the pure fluid case the routine returns the self-diffusion coefficient.
|
||||||
* This is need to avoid a Nan result in the formula below.
|
* This is need to avoid a Nan result in the formula below.
|
||||||
*
|
*
|
||||||
* This is Eqn. 12.180 from "Chemicaly Reacting Flow"
|
* This is Eqn. 12.180 from "Chemically Reacting Flow"
|
||||||
*
|
*
|
||||||
* \f[
|
* \f[
|
||||||
* D_{km}' = \frac{\left( \bar{M} - X_k M_k \right)}{ \bar{\qquad M \qquad } } {\left( \sum_{j \ne k} \frac{X_j}{D_{kj}} \right) }^{-1}
|
* D_{km}' = \frac{\left( \bar{M} - X_k M_k \right)}{ \bar{\qquad M \qquad } } {\left( \sum_{j \ne k} \frac{X_j}{D_{kj}} \right) }^{-1}
|
||||||
|
|
@ -559,7 +559,7 @@ private:
|
||||||
* Not used in this routine -> just a passthrough
|
* Not used in this routine -> just a passthrough
|
||||||
*
|
*
|
||||||
* These values are 0, 1 and 1.5 for single-molecule, linear, and nonlinear species respectively
|
* These values are 0, 1 and 1.5 for single-molecule, linear, and nonlinear species respectively
|
||||||
* length is the number of species in the pahse
|
* length is the number of species in the phase
|
||||||
* units are dimensionless (Cr / R)
|
* units are dimensionless (Cr / R)
|
||||||
*/
|
*/
|
||||||
vector_fp m_crot;
|
vector_fp m_crot;
|
||||||
|
|
|
||||||
|
|
@ -344,20 +344,20 @@ private:
|
||||||
bool m_lmatrix_soln_ok;
|
bool m_lmatrix_soln_ok;
|
||||||
int m_mode;
|
int m_mode;
|
||||||
|
|
||||||
//! Evalulate the L0000 matrices
|
//! Evaluate the L0000 matrices
|
||||||
/*!
|
/*!
|
||||||
* Evaluate the upper-left block of the L matrix.
|
* Evaluate the upper-left block of the L matrix.
|
||||||
* @param x vector of species mole fractions
|
* @param x vector of species mole fractions
|
||||||
*/
|
*/
|
||||||
void eval_L0000(const doublereal* const x);
|
void eval_L0000(const doublereal* const x);
|
||||||
|
|
||||||
//! Evalulate the L0010 matrices
|
//! Evaluate the L0010 matrices
|
||||||
/*!
|
/*!
|
||||||
* @param x vector of species mole fractions
|
* @param x vector of species mole fractions
|
||||||
*/
|
*/
|
||||||
void eval_L0010(const doublereal* const x);
|
void eval_L0010(const doublereal* const x);
|
||||||
|
|
||||||
//! Evalulate the L1000 matrices
|
//! Evaluate the L1000 matrices
|
||||||
/*!
|
/*!
|
||||||
*
|
*
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -806,7 +806,7 @@ private:
|
||||||
*/
|
*/
|
||||||
vector_fp m_chargeSpecies;
|
vector_fp m_chargeSpecies;
|
||||||
|
|
||||||
//! Current Temperature -> locally storred
|
//! Current Temperature -> locally stored
|
||||||
/*!
|
/*!
|
||||||
* This is used to test whether new temperature computations
|
* This is used to test whether new temperature computations
|
||||||
* should be performed.
|
* should be performed.
|
||||||
|
|
|
||||||
|
|
@ -121,12 +121,12 @@ const VelocityBasis VB_SPECIES_3 = 3;
|
||||||
* the %Transport class necessarily use the %ThermoPhase class to obtain
|
* the %Transport class necessarily use the %ThermoPhase class to obtain
|
||||||
* the list of species and the thermodynamic state of the phase.
|
* the list of species and the thermodynamic state of the phase.
|
||||||
*
|
*
|
||||||
* No state information is storred within %Transport classes.
|
* No state information is stored within %Transport classes.
|
||||||
* Queries to the underlying ThermoPhase object must be made to obtain
|
* Queries to the underlying ThermoPhase object must be made to obtain
|
||||||
* the state of the system.
|
* the state of the system.
|
||||||
*
|
*
|
||||||
* An exception to this however is the state information concerning the
|
* An exception to this however is the state information concerning the
|
||||||
* the gradients of variables. This information is not storred within
|
* the gradients of variables. This information is not stored within
|
||||||
* the ThermoPhase objects. It may be collected within the Transport objects.
|
* the ThermoPhase objects. It may be collected within the Transport objects.
|
||||||
* In fact, the meaning of const operations within the Transport class
|
* In fact, the meaning of const operations within the Transport class
|
||||||
* refers to calculations which do not change the state of the
|
* refers to calculations which do not change the state of the
|
||||||
|
|
|
||||||
|
|
@ -362,7 +362,7 @@ private:
|
||||||
|
|
||||||
|
|
||||||
//! Prepare to build a new transport manager for liquids assuming that
|
//! Prepare to build a new transport manager for liquids assuming that
|
||||||
//! viscosity transport data is provided in Arhennius form.
|
//! viscosity transport data is provided in Arrhenius form.
|
||||||
/*!
|
/*!
|
||||||
* @param flog Reference to the ostream for writing log info
|
* @param flog Reference to the ostream for writing log info
|
||||||
* @param thermo Pointer to the %ThermoPhase object
|
* @param thermo Pointer to the %ThermoPhase object
|
||||||
|
|
|
||||||
|
|
@ -127,7 +127,7 @@ public:
|
||||||
//! This is vector of vectors containing the integer lookup value for the (i,j) interaction
|
//! This is vector of vectors containing the integer lookup value for the (i,j) interaction
|
||||||
/*!
|
/*!
|
||||||
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
||||||
* Unique values of delta get their own spot in the array. The values of delta are storred in
|
* Unique values of delta get their own spot in the array. The values of delta are stored in
|
||||||
* the fitlist vector.
|
* the fitlist vector.
|
||||||
*
|
*
|
||||||
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
||||||
|
|
@ -137,7 +137,7 @@ public:
|
||||||
//! This is vector of vectors containing the astar fit.
|
//! This is vector of vectors containing the astar fit.
|
||||||
/*!
|
/*!
|
||||||
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
||||||
* Unique values of delta get their own spot in the array. The values of delta are storred in
|
* Unique values of delta get their own spot in the array. The values of delta are stored in
|
||||||
* the fitlist vector.
|
* the fitlist vector.
|
||||||
*
|
*
|
||||||
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
||||||
|
|
@ -147,7 +147,7 @@ public:
|
||||||
//! This is vector of vectors containing the astar fit.
|
//! This is vector of vectors containing the astar fit.
|
||||||
/*!
|
/*!
|
||||||
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
||||||
* Unique values of delta get their own spot in the array. The values of delta are storred in
|
* Unique values of delta get their own spot in the array. The values of delta are stored in
|
||||||
* the fitlist vector.
|
* the fitlist vector.
|
||||||
*
|
*
|
||||||
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
||||||
|
|
@ -157,7 +157,7 @@ public:
|
||||||
//! This is vector of vectors containing the astar fit.
|
//! This is vector of vectors containing the astar fit.
|
||||||
/*!
|
/*!
|
||||||
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
||||||
* Unique values of delta get their own spot in the array. The values of delta are storred in
|
* Unique values of delta get their own spot in the array. The values of delta are stored in
|
||||||
* the fitlist vector.
|
* the fitlist vector.
|
||||||
*
|
*
|
||||||
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
||||||
|
|
@ -167,7 +167,7 @@ public:
|
||||||
//! This is vector of vectors containing the astar fit.
|
//! This is vector of vectors containing the astar fit.
|
||||||
/*!
|
/*!
|
||||||
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
||||||
* Unique values of delta get their own spot in the array. The values of delta are storred in
|
* Unique values of delta get their own spot in the array. The values of delta are stored in
|
||||||
* the fitlist vector.
|
* the fitlist vector.
|
||||||
*
|
*
|
||||||
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
|
||||||
|
|
@ -184,7 +184,7 @@ public:
|
||||||
//! Dimensionless rotational heat capacity of the species in the current phase
|
//! Dimensionless rotational heat capacity of the species in the current phase
|
||||||
/*!
|
/*!
|
||||||
* These values are 0, 1 and 1.5 for single-molecule, linear, and nonlinear species respectively
|
* These values are 0, 1 and 1.5 for single-molecule, linear, and nonlinear species respectively
|
||||||
* length is the number of species in the pahse
|
* length is the number of species in the phase
|
||||||
* units are dimensionless (Cr / R)
|
* units are dimensionless (Cr / R)
|
||||||
*/
|
*/
|
||||||
vector_fp crot;
|
vector_fp crot;
|
||||||
|
|
@ -206,7 +206,7 @@ public:
|
||||||
/*!
|
/*!
|
||||||
* This is used in astar_poly, bstar_poly, cstar_poly, and omega22_poly.
|
* This is used in astar_poly, bstar_poly, cstar_poly, and omega22_poly.
|
||||||
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
|
||||||
* Unique values of delta get their own spot in the array. The values of delta are storred in
|
* Unique values of delta get their own spot in the array. The values of delta are stored in
|
||||||
* the fitlist vector.
|
* the fitlist vector.
|
||||||
*
|
*
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -23,7 +23,7 @@ namespace Cantera
|
||||||
* networks.
|
* networks.
|
||||||
*
|
*
|
||||||
* The reactor class integrates the same governing equations no
|
* The reactor class integrates the same governing equations no
|
||||||
* mattter what type of reactor is simulated. The differences
|
* matter what type of reactor is simulated. The differences
|
||||||
* among reactor types are completely specified by the attached
|
* among reactor types are completely specified by the attached
|
||||||
* flow devices and the time-dependent user-specified boundary
|
* flow devices and the time-dependent user-specified boundary
|
||||||
* conditions.
|
* conditions.
|
||||||
|
|
|
||||||
|
|
@ -20,7 +20,7 @@
|
||||||
(surface chemistry, etc.) could be written in the same way.
|
(surface chemistry, etc.) could be written in the same way.
|
||||||
|
|
||||||
This library is designed for Fortran compilers that expect external
|
This library is designed for Fortran compilers that expect external
|
||||||
procedure na,es to be lowercase with a trailing underscore. If this
|
procedure names to be lowercase with a trailing underscore. If this
|
||||||
is not the case, the procedure names must be edited before use.
|
is not the case, the procedure names must be edited before use.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|
|
||||||
|
|
@ -390,7 +390,7 @@ optionWrapper = textwrap.TextWrapper(initial_indent=' ',
|
||||||
def formatOption(env, opt):
|
def formatOption(env, opt):
|
||||||
"""
|
"""
|
||||||
Print a nicely formatted description of a SCons configuration
|
Print a nicely formatted description of a SCons configuration
|
||||||
option, it's permitted values, default value, and current value
|
option, its permitted values, default value, and current value
|
||||||
if different from the default.
|
if different from the default.
|
||||||
"""
|
"""
|
||||||
# Extract the help description from the permitted values. Original format
|
# Extract the help description from the permitted values. Original format
|
||||||
|
|
|
||||||
|
|
@ -420,10 +420,10 @@ int* mdp_alloc_int_1(int nvalues, const int val)
|
||||||
* Input
|
* Input
|
||||||
* -------
|
* -------
|
||||||
* nvalues = Length of the array
|
* nvalues = Length of the array
|
||||||
* val = intialization value
|
* val = initialization value
|
||||||
* Return
|
* Return
|
||||||
* ------
|
* ------
|
||||||
* Pointer to the intialized integer array
|
* Pointer to the initialized integer array
|
||||||
* Failures are indicated by returning the NULL pointer.
|
* Failures are indicated by returning the NULL pointer.
|
||||||
**************************************************************************/
|
**************************************************************************/
|
||||||
{
|
{
|
||||||
|
|
@ -457,14 +457,14 @@ void mdp_safe_alloc_int_1(int** array_hdl, int nvalues, const int val)
|
||||||
*
|
*
|
||||||
* mdp_safe_alloc_int_1:
|
* mdp_safe_alloc_int_1:
|
||||||
*
|
*
|
||||||
* Allocates and/or initializse a one dimensional array of integers.
|
* Allocates and/or initialize a one dimensional array of integers.
|
||||||
*
|
*
|
||||||
* Input
|
* Input
|
||||||
* -------
|
* -------
|
||||||
* *array_hdl = Previous value of pointer. If non-NULL will try
|
* *array_hdl = Previous value of pointer. If non-NULL will try
|
||||||
* to free the memory at this address.
|
* to free the memory at this address.
|
||||||
* nvalues = Length of the array
|
* nvalues = Length of the array
|
||||||
* val = intialization value
|
* val = initialization value
|
||||||
* Output
|
* Output
|
||||||
* ------
|
* ------
|
||||||
* *array_hdl = This value is initialized to the correct address
|
* *array_hdl = This value is initialized to the correct address
|
||||||
|
|
@ -582,10 +582,10 @@ int** mdp_alloc_int_2(int ndim1, int ndim2, const int val)
|
||||||
* -------
|
* -------
|
||||||
* ndim1 = Length of the first dimension of the array
|
* ndim1 = Length of the first dimension of the array
|
||||||
* ndim2 = Length of the second dimension of the array
|
* ndim2 = Length of the second dimension of the array
|
||||||
* val = intialization value
|
* val = initialization value
|
||||||
* Return
|
* Return
|
||||||
* ------
|
* ------
|
||||||
* Pointer to the intialized integer array
|
* Pointer to the initialized integer array
|
||||||
* Failures are indicated by returning the NULL pointer.
|
* Failures are indicated by returning the NULL pointer.
|
||||||
**************************************************************************/
|
**************************************************************************/
|
||||||
{
|
{
|
||||||
|
|
@ -631,10 +631,10 @@ double* mdp_alloc_dbl_1(int nvalues, const double val)
|
||||||
* Input
|
* Input
|
||||||
* -------
|
* -------
|
||||||
* nvalues = Length of the array
|
* nvalues = Length of the array
|
||||||
* val = intialization value
|
* val = initialization value
|
||||||
* Return
|
* Return
|
||||||
* ------
|
* ------
|
||||||
* Pointer to the intialized integer array
|
* Pointer to the initialized integer array
|
||||||
* Failures are indicated by returning the NULL pointer.
|
* Failures are indicated by returning the NULL pointer.
|
||||||
**************************************************************************/
|
**************************************************************************/
|
||||||
{
|
{
|
||||||
|
|
@ -790,10 +790,10 @@ char* mdp_alloc_char_1(int nvalues, const char val)
|
||||||
* Input
|
* Input
|
||||||
* -------
|
* -------
|
||||||
* nvalues = Length of the array
|
* nvalues = Length of the array
|
||||||
* val = intialization value
|
* val = initialization value
|
||||||
* Return
|
* Return
|
||||||
* ------
|
* ------
|
||||||
* Pointer to the intialized character array
|
* Pointer to the initialized character array
|
||||||
* Failures are indicated by returning the NULL pointer.
|
* Failures are indicated by returning the NULL pointer.
|
||||||
**************************************************************************/
|
**************************************************************************/
|
||||||
{
|
{
|
||||||
|
|
@ -866,10 +866,10 @@ double** mdp_alloc_dbl_2(int ndim1, int ndim2, const double val)
|
||||||
* -------
|
* -------
|
||||||
* ndim1 = Length of the first dimension of the array
|
* ndim1 = Length of the first dimension of the array
|
||||||
* ndim2 = Length of the second dimension of the array
|
* ndim2 = Length of the second dimension of the array
|
||||||
* val = intialization value
|
* val = initialization value
|
||||||
* Return
|
* Return
|
||||||
* ------
|
* ------
|
||||||
* Pointer to the intialized double array
|
* Pointer to the initialized double array
|
||||||
* Failures are indicated by returning the NULL pointer.
|
* Failures are indicated by returning the NULL pointer.
|
||||||
**************************************************************************/
|
**************************************************************************/
|
||||||
{
|
{
|
||||||
|
|
|
||||||
Some files were not shown because too many files have changed in this diff Show more
Loading…
Add table
Reference in a new issue