Changeset 55f299


Ignore:
Timestamp:
Nov 7, 2011, 4:13:18 PM (13 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
Children:
f89b45
Parents:
6c61a9
git-author:
Frederik Heber <heber@…> (11/02/11 00:07:42)
git-committer:
Frederik Heber <heber@…> (11/07/11 16:13:18)
Message:

Added Reaction CalculateMolarMassAction.

Files:
6 added
5 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r6c61a9 r55f299  
    4848        (ParserSetParserParameters) \
    4949        (ParserSetOutputFormats) \
    50   (AnalysisCalculateCellVolume) \
     50        (AnalysisCalculateCellVolume) \
     51        (AnalysisCalculateMolarMass) \
    5152        (AnalysisDipoleAngularCorrelation) \
    5253        (AnalysisDipoleCorrelation) \

  • src/Actions/Makefile.am

    r6c61a9 r55f299  
    8787
    8888ANALYSISACTIONSOURCE = \
    89         Actions/AnalysisAction/CalculateCellVolumeAction.cpp \
     89  Actions/AnalysisAction/CalculateCellVolumeAction.cpp \
     90  Actions/AnalysisAction/CalculateMolarMassAction.cpp \
    9091  Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp \
    9192  Actions/AnalysisAction/DipoleCorrelationAction.cpp \
    … …  
    9697  Actions/AnalysisAction/SurfaceCorrelationAction.cpp
    9798ANALYSISACTIONHEADER = \
    98         Actions/AnalysisAction/CalculateCellVolumeAction.hpp \
     99  Actions/AnalysisAction/CalculateCellVolumeAction.hpp \
     100  Actions/AnalysisAction/CalculateMolarMassAction.hpp \
    99101  Actions/AnalysisAction/DipoleAngularCorrelationAction.hpp \
    100102  Actions/AnalysisAction/DipoleCorrelationAction.hpp \
    … …  
    105107  Actions/AnalysisAction/SurfaceCorrelationAction.hpp
    106108ANALYSISACTIONDEFS = \
    107         Actions/AnalysisAction/CalculateCellVolumeAction.def \
     109  Actions/AnalysisAction/CalculateCellVolumeAction.def \
     110  Actions/AnalysisAction/CalculateMolarMassAction.def \
    108111  Actions/AnalysisAction/DipoleAngularCorrelationAction.def \
    109112  Actions/AnalysisAction/DipoleCorrelationAction.def \

  • tests/regression/Analysis/testsuite-analysis.at

    r6c61a9 r55f299  
    2727# calculates cell volume
    2828m4_include([Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at])
     29
     30# calculates molar mass
     31m4_include([Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at])

  • tests/regression/Makefile.am

    r6c61a9 r55f299  
    3535        $(srcdir)/Analysis/testsuite-analysis.at \
    3636        $(srcdir)/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at \
     37        $(srcdir)/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at \
    3738        $(srcdir)/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at \
    3839        $(srcdir)/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at \

  • tests/regression/Python/AllActions/options.dat

    r6c61a9 r55f299  
    3333bond-file       "bond.dat"
    3434bond-table      "table.dat"
     35calculate-molar-mass    ""
    3536center-in-box   "10 0 0 10 0 10"
    3637change-box      "10 0 0 10 0 10"
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