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Added a special constructor for setting the element potential directly.

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This commit is contained in:
Harry Moffat 2010-10-27 21:07:51 +00:00
parent 9373fe02f7
commit c7ce446b32
2 changed files with 66 additions and 10 deletions
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35
Cantera/src/thermo/FixedChemPotSSTP.cpp
View file

@ -22,8 +22,9 @@
#include "SpeciesThermo.h"
#include "ThermoFactory.h"
#include <string>
#include <string>
#include "SimpleThermo.h"
namespace Cantera {
//====================================================================================================================
/*
@ -96,6 +97,38 @@ namespace Cantera {
chemPot_ = (m_h0_RT[0] - m_s0_R[0]) * GasConstant * temperature();
}
}
//====================================================================================================================
FixedChemPotSSTP::FixedChemPotSSTP(std::string Ename, doublereal val) :
SingleSpeciesTP(),
chemPot_(0.0)
{
std::string pname = Ename + "Fixed";
setID(pname);
setName(pname);
setNDim(3);
addUniqueElement(Ename, -12345.);
freezeElements();
int nel = nElements();
vector_fp ecomp(nel, 0.0);
ecomp[0] = 1.0;
double chrg = 0.0;
SpeciesThermo* spth = new SimpleThermo();
setSpeciesThermo(spth);
addUniqueSpecies(pname, &ecomp[0], chrg, 0.0);
double c[4];
c[0] = 298.15;
c[1] = val;
c[2] = 0.0;
c[3] = 0.0;
m_spthermo->install(pname, 0, SIMPLE, c, 0.0, 1.0E30, OneAtm);
freezeSpecies();
initThermo();
m_p0 = OneAtm;
m_tlast = 298.15;
setChemicalPotential(val);
}
//====================================================================================================================
// Copy constructor
/*

41
Cantera/src/thermo/FixedChemPotSSTP.h
View file

@ -76,9 +76,11 @@ namespace Cantera {
*
* <b> Instanteation of the Class </b>
*
* The constructor for this phase is located in the default ThermoFactory
* for %Cantera. A new %FixedChemPotSSTP may be created by a standalone xml file
* which is given below.
* This phase may be instanteated by calling the default ThermoFactory routine
* for %Cantera. This new %FixedChemPotSSTP object must then have a standalone xml file
* description an example of which is given below.
*
*
*
* It may also be created by the following code snippets. The code
* includes the special member function setChemicalPotential( chempot), which
@ -101,13 +103,19 @@ namespace Cantera {
* importPhase(*xm, &solid);
* @endcode
*
* The phase may also be created by a special constructor so that element
* potentials may be set. The constructor takes the name of the element and
* the value of the element chemical potential. An example is given below.
*
* @code
* FixedChemPotSSTP *LiFixed = new FixedChemPotSSTP("Li", -2.3E7);
* @endcode
*
* <b> XML Example </b>
*
* The phase model name for this is called StoichSubstance. It must be supplied
* The phase model name for this is called FixedChemPot. It must be supplied
* as the model attribute of the thermo XML element entry.
* Within the phase XML block,
* the density of the phase must be specified. An example of an XML file
* this phase is given below.
*
*
* @verbatim
<?xml version="1.0"?>
@ -182,6 +190,18 @@ namespace Cantera {
* @param right Object to be copied
*/
FixedChemPotSSTP(const FixedChemPotSSTP &right);
//! Special constructor for the FixecChemPotSSTP class setting an element chemical
//! potential directly
/*!
* This will create a %FixedChemPotSSTP consisting of a single species with the
* stoichiometry of one of the specified atom. It will have a chemical potential
* that is given by the second argument.
*
* @param Ename String name of the element
* @param chemPot Value of the chemical potential of that element (J/kmol)
*/
FixedChemPotSSTP(std::string Ename, doublereal chemPot);
//! Assignment operator
/*!
@ -619,8 +639,11 @@ namespace Cantera {
protected:
double chemPot_;
//! Value of the chemical potential of the bath species
/*!
* units are J/kmol
*/
doublereal chemPot_;
};