Changeset 1bef07

Timestamp:

Oct 17, 2011, 4:56:36 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:

154a45

Parents:

ee50c1

git-author:

Frederik Heber <heber@…> (10/05/11 08:52:25)

git-committer:

Frederik Heber <heber@…> (10/17/11 16:56:36)

Message:

Added first working version of a Psi3Parser.

• is so far mostly copy&paste from MpqcParser.
• important parameters all are in (including valid ranges).
• also added unit tests.

Location:

src/Parser

Files:

• FormatParserStorage.cpp (modified) (1 diff)
• Makefile.am (modified) (2 diffs)
• ParserTypes.def (modified) (1 diff)
• Psi3Parser.cpp (added)
• Psi3Parser.hpp (added)
• Psi3Parser_Parameters.cpp (added)
• Psi3Parser_Parameters.hpp (added)
• unittests/Makefile.am (modified) (4 diffs)
• unittests/ParserPsi3UnitTest.cpp (added)
• unittests/ParserPsi3UnitTest.hpp (added)

src/Parser/FormatParserStorage.cpp

@@ -35 +35 @@
 #include "PcpParser.hpp"
 #include "PdbParser.hpp"
+#include "Psi3Parser.hpp"
 #include "TremoloParser.hpp"
 #include "XyzParser.hpp"

src/Parser/Makefile.am

@@ -15 +15 @@
   Parser/PdbAtomInfoContainer.cpp \
   Parser/PdbParser.cpp \
+  Parser/Psi3Parser.cpp \
+  Parser/Psi3Parser_Parameters.cpp \
   Parser/TremoloParser.cpp \
   Parser/TremoloAtomInfoContainer.cpp \
@@ -38 +40 @@
   Parser/PdbKey.hpp \
   Parser/PdbParser.hpp \
+  Parser/Psi3Parser.hpp \
+  Parser/Psi3Parser_Parameters.hpp \
   Parser/TremoloKey.hpp \
   Parser/TremoloParser.hpp \

src/Parser/ParserTypes.def

@@ -1 +1 @@
 //!> preprocessor sequence of all known parser types. Just add new parser here
-#define PARSERSEQUENCE (mpqc)(pcp)(pdb)(tremolo)(xyz)
+#define PARSERSEQUENCE (mpqc)(pcp)(pdb)(psi3)(tremolo)(xyz)
 //!> Number of enumerations calculate automatically
 #define ParserTypes_END BOOST_PP_SEQ_SIZE(PARSERSEQUENCE)

src/Parser/unittests/Makefile.am

@@ -8 +8 @@
         ../Parser/unittests/ParserPcpUnitTest.cpp \
         ../Parser/unittests/ParserPdbUnitTest.cpp \
+        ../Parser/unittests/ParserPsi3UnitTest.cpp \
         ../Parser/unittests/ParserTremoloUnitTest.cpp \
         ../Parser/unittests/ParserXyzUnitTest.cpp
@@ -15 +16 @@
         ../Parser/unittests/ParserPcpUnitTest.hpp \
         ../Parser/unittests/ParserPdbUnitTest.hpp \
+        ../Parser/unittests/ParserPsi3UnitTest.hpp \
         ../Parser/unittests/ParserTremoloUnitTest.hpp \
         ../Parser/unittests/ParserXyzUnitTest.hpp
@@ -22 +24 @@
   ParserPcpUnitTest \
   ParserPdbUnitTest \
+  ParserPsi3UnitTest \
   ParserTremoloUnitTest \
   ParserXyzUnitTest
@@ -51 +54 @@
 ParserPdbUnitTest_LDADD = ${PARSERLIBS}
 
+ParserPsi3UnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Parser/unittests/ParserPsi3UnitTest.cpp \
+        ../Parser/unittests/ParserPsi3UnitTest.hpp
+ParserPsi3UnitTest_LDADD = ${PARSERLIBS}
+
 ParserTremoloUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
         ../Parser/unittests/ParserTremoloUnitTest.cpp \