Changeset a67cf0

Timestamp:

Oct 17, 2011, 4:56:37 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:

c17091

Parents:

032f31

git-author:

Frederik Heber <heber@…> (10/06/11 13:52:49)

git-committer:

Frederik Heber <heber@…> (10/17/11 16:56:37)

Message:

Renamed Psi3Parser_Parameters::multipParam to ::multiplicityParam.

Location:

src/Parser

Files:

• Psi3Parser_Parameters.cpp (modified) (2 diffs)
• Psi3Parser_Parameters.hpp (modified) (1 diff)
• unittests/ParserPsi3UnitTest.cpp (modified) (1 diff)

src/Parser/Psi3Parser_Parameters.cpp

@@ -84 +84 @@
     ParamNames[dertypeParam] = "dertype";
     ParamNames[originParam] = "origin";
-    ParamNames[multipParam] = "multip";
+    ParamNames[multiplicityParam] = "multp";
     ParamNames[chargeParam] = "charge";
     ParamNames[soccParam] = "socc";
@@ -211 +211 @@
     appendParameter(new StringParameter(ParamNames[basisParam], std::string("cc-pVTZ")));
     appendParameter(new StringParameter(ParamNames[originParam], std::string("(0.0\t0.0\t0.0)"))); // TODO: this should be a vector
-    appendParameter(new ContinuousParameter<int>(ParamNames[multipParam], 1));
+    appendParameter(new ContinuousParameter<int>(ParamNames[multiplicityParam], 1));
     appendParameter(new ContinuousParameter<int>(ParamNames[chargeParam], 0));
     appendParameter(new StringParameter(ParamNames[soccParam], std::string("()")));

src/Parser/Psi3Parser_Parameters.hpp

@@ -62 +62 @@
     dertypeParam,     //!< dertypeParam, type of derivative to use
     originParam,      //!< originParam, origin of the system
-    multipParam,      //!< multipParam, multiplicity of the molecule (2S+1) in case of unrestricted calculations
+    multiplicityParam,//!< multipParam, multiplicity of the molecule (2S+1) in case of unrestricted calculations
     chargeParam,      //!< chargeParam, charge of the molecule
     soccParam,        //!< soccParam, singly occupied orbitals in each irreducible representation

src/Parser/unittests/ParserPsi3UnitTest.cpp

@@ -157 +157 @@
   CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::dertypeParam) == params->ValidDerivativeType[Psi3Parser_Parameters::NONE]);
   CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::originParam) == std::string("(0.0\t0.0\t0.0)"));
-  CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::multipParam) == std::string("1"));
+  CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::multiplicityParam) == std::string("1"));
   CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::chargeParam) == std::string("0"));
   CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::soccParam) == std::string("()"));