source: src/Parser@ d0b3aca

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 Candidate_v1.7.0 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   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
pugixml d2596b   14 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
unittests 006e1e   14 years FrederikHeber FIX: ChangeTracker has not been observing AtomObserver so far. - This …
ChangeTracker.cpp 1.6 KB ​ 006e1e   14 years FrederikHeber FIX: ChangeTracker has not been observing AtomObserver so far. - This …
ChangeTracker.hpp 841 bytes ​ 006e1e   14 years FrederikHeber FIX: ChangeTracker has not been observing AtomObserver so far. - This …
ConfigFileBuffer.cpp 6.9 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
ConfigFileBuffer.hpp 1.1 KB ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
Exceptions.hpp 901 bytes ​ d9005c1   14 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
FormatParser.hpp 2.5 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParser_common.cpp 4.2 KB ​ c0e28c   14 years FrederikHeber FIX: One could not load another pdb file due to local ids messing up. …
FormatParser_common.hpp 2.0 KB ​ c0e28c   14 years FrederikHeber FIX: One could not load another pdb file due to local ids messing up. …
FormatParser_Parameters.cpp 6.4 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
FormatParser_Parameters.hpp 1.4 KB ​ 7f570c   14 years FrederikHeber Moved operator<<() and operator>>() from Mpqc/Psi3Parser_Parameters …
FormatParser_specializations_header.hpp 859 bytes ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserInterface.hpp 1.1 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserStorage.cpp 10.9 KB ​ 3d0892   14 years FrederikHeber Added an additionalAtomInfo container to XmlParser. - this stores the …
FormatParserStorage.hpp 3.5 KB ​ 98c428   14 years FrederikHeber FormatParserStorage has now two convenience functions ::load(). - …
FormatParserTrait.hpp 1.1 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserTrait_specializations_header.hpp 883 bytes ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
Makefile.am 4.9 KB ​ d2596b   14 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
MpqcParser.cpp 14.9 KB ​ 03a589   14 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
MpqcParser.hpp 1.5 KB ​ 03a589   14 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
MpqcParser_Parameters.cpp 5.4 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
MpqcParser_Parameters.hpp 3.9 KB ​ 7f570c   14 years FrederikHeber Moved operator<<() and operator>>() from Mpqc/Psi3Parser_Parameters …
MpqcParser_Parameters_initBasis.cpp 73.3 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
ParserTypes.cpp 670 bytes ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
ParserTypes.def 255 bytes ​ d2596b   14 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
ParserTypes.hpp 1.4 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
ParserTypes.undef 46 bytes ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser.cpp 36.0 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
PcpParser.hpp 3.7 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser_helper.cpp 29.2 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
PcpParser_helper.hpp 931 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
PdbAtomInfoContainer.cpp 6.7 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
PdbAtomInfoContainer.hpp 2.6 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PdbKey.hpp 564 bytes ​ 3e383d   15 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbParser.cpp 31.8 KB ​ 955b91   14 years FrederikHeber FIX: Removed using namespace std in Vector.hpp. - this caused some …
PdbParser.hpp 2.7 KB ​ 955b91   14 years FrederikHeber FIX: Removed using namespace std in Vector.hpp. - this caused some …
Psi3Parser.cpp 10.3 KB ​ 03a589   14 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
Psi3Parser.hpp 1.5 KB ​ 03a589   14 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
Psi3Parser_Parameters.cpp 8.0 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Psi3Parser_Parameters.hpp 7.1 KB ​ c17091   14 years FrederikHeber Added convenience function Psi3Parser_Parameters::getReferenceName().
TremoloAtomInfoContainer.cpp 4.4 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
TremoloAtomInfoContainer.hpp 1.1 KB ​ 305e7e   15 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloKey.hpp 599 bytes ​ 305e7e   15 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloParser.cpp 27.7 KB ​ 23fd43   14 years FrederikHeber FIX: TremoloParser now contains usedFields_load and _save to allow for …
TremoloParser.hpp 3.8 KB ​ 23fd43   14 years FrederikHeber FIX: TremoloParser now contains usedFields_load and _save to allow for …
TremoloParser_ElementKeys.cpp 4.7 KB ​ d9005c1   14 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
TremoloParser_ElementKeys.hpp 723 bytes ​ d9005c1   14 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
XmlParser.cpp 11.5 KB ​ 2034f3   14 years FrederikHeber Added AtomInfo::charge along with getter and setter. - charge is used …
XmlParser.hpp 3.5 KB ​ 3d0892   14 years FrederikHeber Added an additionalAtomInfo container to XmlParser. - this stores the …
XyzParser.cpp 5.9 KB ​ 259887   14 years FrederikHeber FIX: XyzParser stumbled over empty comment line. - FormatParser< xyz …
XyzParser.hpp 1.1 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
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