source: src/Parser@ 2a0271

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
Name Size Rev Age Author Last Change
../
Parameters 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
unittests c0e28c   13 years FrederikHeber FIX: One could not load another pdb file due to local ids messing up. …
ChangeTracker.cpp 1.4 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
ChangeTracker.hpp 878 bytes ​ 02ce36   13 years FrederikHeber We now require CodePatterns 1.2.0. - this is due to the updated …
ConfigFileBuffer.cpp 6.9 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
ConfigFileBuffer.hpp 1.1 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
FormatParser.hpp 2.5 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParser_common.cpp 4.2 KB ​ c0e28c   13 years FrederikHeber FIX: One could not load another pdb file due to local ids messing up. …
FormatParser_common.hpp 2.0 KB ​ c0e28c   13 years FrederikHeber FIX: One could not load another pdb file due to local ids messing up. …
FormatParser_Parameters.cpp 6.4 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
FormatParser_Parameters.hpp 1.4 KB ​ 7f570c   13 years FrederikHeber Moved operator<<() and operator>>() from Mpqc/Psi3Parser_Parameters …
FormatParser_specializations_header.hpp 859 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserInterface.hpp 1.1 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserStorage.cpp 10.9 KB ​ 98c428   13 years FrederikHeber FormatParserStorage has now two convenience functions ::load(). - …
FormatParserStorage.hpp 3.5 KB ​ 98c428   13 years FrederikHeber FormatParserStorage has now two convenience functions ::load(). - …
FormatParserTrait.hpp 1.1 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserTrait_specializations_header.hpp 883 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
Makefile.am 4.6 KB ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
MpqcParser.cpp 14.6 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
MpqcParser.hpp 1.4 KB ​ ee50c1   13 years FrederikHeber Complete rewrite of MpqcParser_Parameters to incorporate new …
MpqcParser_Parameters.cpp 5.4 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
MpqcParser_Parameters.hpp 3.9 KB ​ 7f570c   13 years FrederikHeber Moved operator<<() and operator>>() from Mpqc/Psi3Parser_Parameters …
MpqcParser_Parameters_initBasis.cpp 73.3 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
ParserTypes.cpp 670 bytes ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
ParserTypes.def 250 bytes ​ 1bef07   13 years FrederikHeber Added first working version of a Psi3Parser. - is so far mostly …
ParserTypes.hpp 1.4 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
ParserTypes.undef 46 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser.cpp 36.0 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
PcpParser.hpp 3.7 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser_helper.cpp 29.2 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
PcpParser_helper.hpp 931 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
PdbAtomInfoContainer.cpp 6.7 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
PdbAtomInfoContainer.hpp 2.6 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PdbKey.hpp 564 bytes ​ 3e383d   14 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbParser.cpp 31.7 KB ​ 44f53e   13 years FrederikHeber Made various verbosities a lot less annoying. - LinkedCell_Model does …
PdbParser.hpp 2.7 KB ​ 8bf9c6   13 years FrederikHeber All additionalAtomData maps now have const atomId_t as key.
Psi3Parser.cpp 10.0 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
Psi3Parser.hpp 1.4 KB ​ 1bef07   13 years FrederikHeber Added first working version of a Psi3Parser. - is so far mostly …
Psi3Parser_Parameters.cpp 8.0 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
Psi3Parser_Parameters.hpp 7.1 KB ​ c17091   13 years FrederikHeber Added convenience function Psi3Parser_Parameters::getReferenceName().
TremoloAtomInfoContainer.cpp 4.4 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
TremoloAtomInfoContainer.hpp 1.1 KB ​ 305e7e   14 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloKey.hpp 599 bytes ​ 305e7e   14 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloParser.cpp 26.1 KB ​ 9f8b01   13 years FrederikHeber FIX: TremoloParser::processNeighbors() always ran through all …
TremoloParser.hpp 2.8 KB ​ 9f8b01   13 years FrederikHeber FIX: TremoloParser::processNeighbors() always ran through all …
XyzParser.cpp 5.8 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
XyzParser.hpp 1.1 KB ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
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