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1613 commits

Author SHA1 Message Date
Ray Speth
3f6f580b25 Fix issues parsing some composition strings 
The parser was having issues in cases where there was both a space following the
colon and a comma following the value.
 2017-01-28 00:04:36 -05:00
Ray Speth
5fcbfde40e Make error message from newSpeciesThermoInterpType more informative 2017-01-27 18:17:22 -05:00
Ray Speth
0fd2f7c4d0 [Kinetics] Check for unmatched duplicate reactions 
Reactions which are marked as duplicates but have no matching reactions are
considered errors.

Fixes #389
 2017-01-23 14:34:18 -05:00
Ray Speth
8e89bbb8d2 Add methods for accessing the git commit used when compiling 2017-01-20 22:43:56 -05:00
Ray Speth
17c1f9dc14 [SCons] Make definition of CANTERA_DATA local to application.cpp 2017-01-20 17:58:40 -05:00
Ray Speth
ac5337130a [Kinetics] Validate balance of surface sites for interface reactions 
The number of surface sites should be the same for the reactants and products.

Fixes #412
 2017-01-20 17:40:34 -05:00
Steven DeCaluwe
d655cf0eae Correcting RedlichKwongMFTP::getActivityConcentrations 
Implementing correct 'activity concentrations' routine, based on
fugacity coefficients, and cleaning up extraneous comments, whitespace, etc.
 2017-01-02 09:03:07 -05:00
Ray Speth
4669b9cf5a Fix miscellaneous spelling errors 2016-12-30 13:26:50 -05:00
Ray Speth
d9ff992817 Fix temporary cti filename for MinGW 2016-12-29 22:06:27 -05:00
Santosh Shanbhogue
3593fad14a Fix ct2ctml when string passed as 'source' argument 
Make ct2ctml create a temp cti file for a large source argument

Fixes #416
 2016-12-29 22:06:27 -05:00
Ray Speth
2284bc9186 [Transport] Fix transport geometry flag check for charged species 
Electrons should not be counted when determining the number of atoms in a
molecule and the corresponding allowable molecular geometries.
 2016-12-17 19:09:37 -05:00
arghdos
84e6775ee3 remove special treatment of falloff #'s, resolves #404 2016-12-06 21:30:20 -05:00
Ray Speth
0787e4194e [Base] Fix parsing composition strings when last name contains a colon 
If the last species name in a composition string contained a colon, it would not
be parsed correctly.
 2016-11-27 17:41:37 -05:00
Ray Speth
aa4d07f543 [Thermo] Allow discontinuous thermo warnings to be suppressed 
Resolves #354
 2016-11-26 00:57:23 -05:00
Ray Speth
469cc63d99 Remove unused code from ReactionPathBuilder 2016-11-25 23:42:01 -05:00
Ray Speth
d7819af947 [SCons] Make versioning of cantera_shared optional 
Also, disable by default on MinGW to work around a SCons bug
 2016-11-25 23:42:00 -05:00
Ray Speth
8e6d53d18b Enable parsing of composition strings when species names contain colons 2016-11-25 18:19:38 -05:00
Ray Speth
1db103cd87 Fix Phase.species_index when species name contains a colon 2016-11-25 18:19:38 -05:00
Ray Speth
50ad75f2a2 [Reactor] Make ReactorNet uncopyable 2016-11-14 20:34:45 -05:00
Ray Speth
b7fad42cda [Thermo] Check for null species thermo when adding species 2016-11-14 19:46:23 -05:00
Ray Speth
0d241fd64a Use toSI instead of explicit constant for unit conversions 2016-11-13 22:58:15 -05:00
Ray Speth
955d5de98a [Equil] Eliminate use of 'goto' in vcs_MultiPhaseEquil 2016-11-13 22:23:04 -05:00
Ray Speth
0bfdf146c0 [1D] Include transport derivatives when computing Jacobian for adjoint 2016-11-12 14:48:01 -05:00
Ray Speth
ca8b101acc [1D] Add general support for calculating adjoint sensitivities 2016-11-12 14:48:01 -05:00
Ray Speth
b9ac39bf68 [Numerics] Failures in BandMatrix raise exceptions 
Store the 'info' flag returned by the underlying LAPACK function so that callers
can catch the exception and retrieve this information if desired.

Eliminate automatic 'bandmatrix.csv' output.
 2016-11-11 23:18:22 -05:00
Ray Speth
43f7bc8cdf [Numerics] Remove trailing commas when printing Array2D and BandMatrix 2016-11-11 23:06:35 -05:00
Ray Speth
454f156764 [Numerics] Deprecate GeneralMatrix::nRowsAndStruct 2016-11-11 23:06:35 -05:00
Ray Speth
d34b94230f [Thermo] Deprecate ThermoPhase::setSpeciesThermo 2016-11-11 23:06:35 -05:00
Ray Speth
67ac725731 [Thermo] Eliminate manual memory management in VPStandardStateTP 2016-11-11 23:06:35 -05:00
Ray Speth
5641fa83e9 [clib/Matlab] Add function for getting Cantera version 2016-11-11 23:06:35 -05:00
Ray Speth
902ab5cccd [clib] Improve consistency of function names 2016-11-11 23:06:35 -05:00
Ray Speth
8b9499160a [clib] Remove wrapper for deprecated 'showErrors' function 2016-11-11 23:06:35 -05:00
Ray Speth
9c44db371a [SCons] Fix option to build with PCH disabled 2016-11-11 23:06:35 -05:00
Bryan W. Weber
0b9a741597 [1D] Change the default max number of grid points to 1000. 
The previous default was 3000, which was very high for most domains.
 2016-11-11 17:40:46 -05:00
Bryan W. Weber
0a363a108d [1D] Exceeding the max number of grid points should be an error 2016-11-11 17:40:46 -05:00
Bryan W. Weber
6acf755670 [1D] Add maxPoints and maxGridPoints functions 2016-11-11 17:40:46 -05:00
Ray Speth
fb9a4b1d61 Deprecate RootFind 2016-11-04 11:36:13 -04:00
Ray Speth
da87260062 [Thermo] Replace RootFind with Boost in RedlichKwongMFTP 
As previously implemented, calling densSpinodalLiquid or densSpinodalGas would
crash since the pointer fdpdv_ was uninitialized, and furthermore could not even
be initialized with an instance of the spinodalFunc class because this class was
abstract.

Also fix densSpinodalLiquid and densSpinodalGas to actually calculate the roots
of the equation of state which are used as bounds for the search interval.
 2016-11-04 11:36:13 -04:00
Ray Speth
145335880f [SCons] Move PCH-related files out of include to avoid installing them 2016-11-04 11:36:13 -04:00
Ray Speth
334b154eef [SCons] Prevent full rebuild after change to precompiled header 2016-11-02 18:36:50 -04:00
Ray Speth
a01032cd2d Resolve some compiler warnings 2016-11-02 18:36:50 -04:00
Bryan W. Weber
7ef43421b4 Fix typo in application.h 2016-10-31 17:14:26 -04:00
Bryan W. Weber
174db13165 Fix typo in docs for findInputFile 2016-10-31 17:14:26 -04:00
Bryan W. Weber
1cdc6b6d7e Add C-Lib and Matlab interface to getDataDirectories 2016-10-31 17:14:26 -04:00
Bryan W. Weber
d1c2ec48e7 Add function to get the data directories Cantera searches 2016-10-31 17:14:26 -04:00
Ray Speth
b01f9cd1e7 [1D] Remove temperature state variable from Surf1D and ReactingSurf1D 2016-10-30 21:35:20 -04:00
Ray Speth
0740131272 [1D] Remove 'dummy' variable from 1D boundaries 
Affects Empty1D, Symm1D, OutletRes1D, Outlet1D
 2016-10-30 21:35:20 -04:00
Ray Speth
52727a9550 [1D] Eliminate unnecessary state variables from Inlet1D 
We do not need to solve the trivial equations 'T = Tin' and 'mdot = mdot_in'.
 2016-10-30 21:35:20 -04:00
Ray Speth
388dbafb39 Deprecate wrapString 2016-10-28 18:38:23 -04:00
Ray Speth
7a24dc3817 Replace lowercase with boost string algorithms 2016-10-28 18:20:11 -04:00