|
plugins
|
2015-05-03
|
struanr
|
[r1130]
* SensitivityAnalysis.cpp: Fixed incorrect vect...
|
|
AssignMolTypes.cpp
|
2013-04-30
|
chrismorl
|
[r852]
Add new schema-friendly versions of XML files
|
|
AssociationReaction.cpp
|
2015-02-07
|
chrismorl
|
[r1082]
Extended thermodynamics output, NASA polynomial...
|
|
AssociationReaction.h
|
2015-02-07
|
chrismorl
|
[r1082]
Extended thermodynamics output, NASA polynomial...
|
|
BimolecularSinkReaction.cpp
|
2014-09-11
|
chrismorl
|
[r1055]
Do not require sink products to have a ZPE, etc.
|
|
BimolecularSinkReaction.h
|
2014-10-03
|
chrismorl
|
[r1059]
Put MolecularComponents into separate files. De...
|
|
CollisionOperator.cpp
|
2015-05-03
|
struanr
|
[r1130]
* SensitivityAnalysis.cpp: Fixed incorrect vect...
|
|
CollisionOperator.h
|
2015-01-04
|
struanr
|
[r1074]
Extension of phenomenological rate equation int...
|
|
ConditionsManager.cpp
|
2015-04-10
|
struanr
|
[r1114]
Minor changes to reduce Linux compiler warnings.
|
|
ConditionsManager.h
|
2015-02-24
|
struanr
|
[r1095]
Fix for QA break on Linux for SA test.
|
|
Constants.h
|
2014-09-03
|
struanr
|
[r1049]
Corrected the volume factor in translational pa...
|
|
Crossing.h
|
2014-08-08
|
chrismorl
|
[r1037]
Update tutorial for constructing data file from...
|
|
DensityOfStates.cpp
|
2009-02-24
|
alvynliang
|
[r316]
* Moved countDimerCellDOS() to the end of Mol...
|
|
DensityOfStates.h
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
Distribution.h
|
2014-08-08
|
chrismorl
|
[r1037]
Update tutorial for constructing data file from...
|
|
EnergyTransferModel.h
|
2014-08-08
|
chrismorl
|
[r1037]
Update tutorial for constructing data file from...
|
|
IrreversibleExchangeReaction.cpp
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
IrreversibleExchangeReaction.h
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
IrreversibleUnimolecularReaction.cpp
|
2014-10-03
|
chrismorl
|
[r1059]
Put MolecularComponents into separate files. De...
|
|
IrreversibleUnimolecularReaction.h
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
IsomerizationReaction.cpp
|
2015-05-03
|
struanr
|
[r1130]
* SensitivityAnalysis.cpp: Fixed incorrect vect...
|
|
IsomerizationReaction.h
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
Makefile
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
Matrix.h
|
2013-02-25
|
struanr
|
[r826]
Moved Matrix CML I/O methods from temporary cla...
|
|
MesmerConfig.h
|
2014-06-10
|
chrismorl
|
[r1003]
Add QA baseline directory string for LINUX64 to...
|
|
MesmerEnv.cpp
|
2014-07-20
|
struanr
|
[r1026]
More preparatory work for variable cell size im...
|
|
MesmerEnv.h
|
2014-07-27
|
struanr
|
[r1029]
Variable cell sizes introduced.
|
|
MesmerFlags.cpp
|
2015-04-19
|
struanr
|
[r1120]
Marquardt.cpp, FittingUtils.cpp/.h: Removed dup...
|
|
MesmerFlags.h
|
2015-04-19
|
struanr
|
[r1120]
Marquardt.cpp, FittingUtils.cpp/.h: Removed dup...
|
|
MesmerMath.cpp
|
2015-04-09
|
struanr
|
[r1113]
Sensitivity analysis: methods added to generate...
|
|
MesmerMath.h
|
2014-09-25
|
shanrob
|
[r1056]
Calculate and output correlated distribution fr...
|
|
MesmerPrecision.h
|
2008-07-09
|
alvynliang
|
[r177]
* Removed all long double for cross platform ...
|
|
MesmerTools.cpp
|
2015-05-03
|
struanr
|
[r1130]
* SensitivityAnalysis.cpp: Fixed incorrect vect...
|
|
MesmerTools.h
|
2015-03-07
|
struanr
|
[r1102]
Implementation of both additive and ration cont...
|
|
MicroRate.cpp
|
2015-04-10
|
struanr
|
[r1114]
Minor changes to reduce Linux compiler warnings.
|
|
MicroRate.h
|
2014-08-08
|
chrismorl
|
[r1037]
Update tutorial for constructing data file from...
|
|
MolecularComponents.cpp
|
2014-10-03
|
chrismorl
|
[r1059]
Put MolecularComponents into separate files. De...
|
|
MolecularComponents.h
|
2015-02-07
|
chrismorl
|
[r1082]
Extended thermodynamics output, NASA polynomial...
|
|
Molecule.cpp
|
2015-02-15
|
chrismorl
|
[r1085]
Correct bug affecting i-propyl examples. Improv...
|
|
Molecule.h
|
2014-10-03
|
chrismorl
|
[r1059]
Put MolecularComponents into separate files. De...
|
|
MoleculeManager.cpp
|
2015-02-21
|
chrismorl
|
[r1093]
Modify handling of energy conventions
|
|
MoleculeManager.h
|
2015-02-15
|
chrismorl
|
[r1085]
Correct bug affecting i-propyl examples. Improv...
|
|
ParseForPlugin.h
|
2014-08-08
|
chrismorl
|
[r1037]
Update tutorial for constructing data file from...
|
|
Persistence.h
|
2014-06-05
|
chrismorl
|
[r1001]
Output hindered rotor debug structures also as ...
|
|
PseudoIsomerizationReaction.cpp
|
2015-03-29
|
struanr
|
[r1110]
|
|
PseudoIsomerizationReaction.h
|
2013-06-16
|
struanr
|
[r864]
Prior fragmentation distribution corrected for ...
|
|
Rdouble.cpp
|
2013-12-13
|
chrismorl
|
[r929]
Fix crash with Methyl_H_to_Methane_FTST.xml.
|
|
Rdouble.h
|
2015-01-11
|
struanr
|
[r1075]
Initial revision of sensitivity analysis added ...
|
|
Reaction.cpp
|
2015-04-10
|
struanr
|
[r1114]
Minor changes to reduce Linux compiler warnings.
|
|
Reaction.h
|
2015-02-07
|
chrismorl
|
[r1082]
Extended thermodynamics output, NASA polynomial...
|
|
ReactionManager.cpp
|
2014-10-03
|
chrismorl
|
[r1059]
Put MolecularComponents into separate files. De...
|
|
ReactionManager.h
|
2015-02-07
|
chrismorl
|
[r1082]
Extended thermodynamics output, NASA polynomial...
|
|
SecondOrderAssocReaction.cpp
|
2015-04-19
|
struanr
|
[r1120]
Marquardt.cpp, FittingUtils.cpp/.h: Removed dup...
|
|
SecondOrderAssocReaction.h
|
2015-04-19
|
struanr
|
[r1120]
Marquardt.cpp, FittingUtils.cpp/.h: Removed dup...
|
|
Sobol.cpp
|
2014-06-01
|
struanr
|
[r999]
* MolecularComponents.cpp: Code added to suppre...
|
|
Sobol.h
|
2013-12-28
|
struanr
|
[r941]
Fixes for Linux build break and warnings.
|
|
Spline.cpp
|
2013-12-28
|
struanr
|
[r941]
Fixes for Linux build break and warnings.
|
|
Spline.h
|
2012-06-09
|
struanr
|
[r737]
Splines added to defined sums of sates class to...
|
|
System.cpp
|
2015-04-19
|
struanr
|
[r1120]
Marquardt.cpp, FittingUtils.cpp/.h: Removed dup...
|
|
System.h
|
2015-02-19
|
struanr
|
[r1092]
Set micro properties re-calculation flag for se...
|
|
TMatrix.cpp
|
2011-06-08
|
struanr
|
[r663]
* TMatrix.h/.cpp, Makefile: Updated to fix buil...
|
|
TMatrix.h
|
2015-04-19
|
struanr
|
[r1119]
Sensitivity analysis: Implementation add to ana...
|
|
TimeCounter.cpp
|
2013-12-28
|
struanr
|
[r941]
Fixes for Linux build break and warnings.
|
|
TimeCounter.h
|
2012-06-17
|
chrismorl
|
[r743]
Whoops, forgot the renaming changes
|
|
Tunneling.h
|
2014-08-08
|
chrismorl
|
[r1037]
Update tutorial for constructing data file from...
|
|
XMLPersist.cpp
|
2015-02-21
|
chrismorl
|
[r1093]
Modify handling of energy conventions
|
|
XMLPersist.h
|
2014-06-05
|
chrismorl
|
[r1001]
Output hindered rotor debug structures also as ...
|
|
calcmethod.h
|
2014-08-08
|
chrismorl
|
[r1037]
Update tutorial for constructing data file from...
|
|
dMatrix.h
|
2011-05-28
|
struanr
|
[r660]
* HinderedRotorQM1D.cpp: Altered to include sin...
|
|
error.cpp
|
2012-07-13
|
chrismorl
|
[r748]
Cosmetic changes to the log file output.
|
|
error.h
|
2014-01-10
|
chrismorl
|
[r944]
Enable ctest output during fitting by using -w5...
|
|
formatfloat.cpp
|
2008-05-24
|
alvynliang
|
[r141]
* Corrected the population fraction routine s...
|
|
formatfloat.h
|
2009-12-21
|
struanr
|
[r473]
Re-arrangement and tidy-up of fitting method.
|
|
gBathProperties.cpp
|
2014-10-03
|
chrismorl
|
[r1059]
Put MolecularComponents into separate files. De...
|
|
gBathProperties.h
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
gDensityOfStates.cpp
|
2015-04-13
|
chrismorl
|
[r1116]
Add a DeltaEDown parameter; update installer sc...
|
|
gDensityOfStates.h
|
2015-03-16
|
chrismorl
|
[r1105]
More corrections for energy convention conversion.
|
|
gPopulation.cpp
|
2015-04-10
|
struanr
|
[r1114]
Minor changes to reduce Linux compiler warnings.
|
|
gPopulation.h
|
2014-10-03
|
chrismorl
|
[r1059]
Put MolecularComponents into separate files. De...
|
|
gStructure.cpp
|
2015-04-10
|
struanr
|
[r1114]
Minor changes to reduce Linux compiler warnings.
|
|
gStructure.h
|
2015-02-07
|
chrismorl
|
[r1082]
Extended thermodynamics output, NASA polynomial...
|
|
gTransitionState.cpp
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
gTransitionState.h
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
gWellProperties.cpp
|
2015-04-10
|
struanr
|
[r1114]
Minor changes to reduce Linux compiler warnings.
|
|
gWellProperties.h
|
2014-10-08
|
struanr
|
[r1061]
Changes need for Linux build following on from ...
|
|
keys.txt
|
2012-12-09
|
chrismorl
|
[r780]
Added a list /src/keys.txt of mesmer namespace ...
|
|
main.cpp
|
2015-04-13
|
chrismorl
|
[r1116]
Add a DeltaEDown parameter; update installer sc...
|
|
plugin.h
|
2013-12-28
|
struanr
|
[r941]
Fixes for Linux build break and warnings.
|
|
qd_test.h
|
2013-07-20
|
struanr
|
[r866]
QD unit tests added to MESMER unit tests and un...
|
|
source.ps
|
2009-11-19
|
alvynliang
|
[r464]
* Make sure imFreq is positive.
|
|
unitsConversion.cpp
|
2015-02-07
|
chrismorl
|
[r1082]
Extended thermodynamics output, NASA polynomial...
|
|
unitsConversion.h
|
2015-02-07
|
chrismorl
|
[r1082]
Extended thermodynamics output, NASA polynomial...
|
|
vector3.cpp
|
2014-06-01
|
struanr
|
[r999]
* MolecularComponents.cpp: Code added to suppre...
|
|
vector3.h
|
2010-03-14
|
chrismorl
|
[r511]
Input chemical structure for hindered rotor
|