source: src/Parser@ 3b1798

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
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unittests 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
pugixml d2596b   14 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
Parameters 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
XyzParser.hpp 1.1 KB ​ d5b90b   13 years FrederikHeber FIX: XyzParser had lacking precision beyond coordinates of 100000. - …
XyzParser.cpp 7.0 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
XmlParser.hpp 3.6 KB ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
XmlParser.cpp 12.7 KB ​ 4b10fd   12 years FrederikHeber XmlParser::load() now gives each different charge a different element. …
TremoloParser_ElementKeys.hpp 723 bytes ​ d9005c1   14 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
TremoloParser_ElementKeys.cpp 5.4 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
TremoloParser.hpp 4.5 KB ​ 05e2ed   13 years FrederikHeber FIX: TremoloParser did not load/save imprData or torsion correctly. - …
TremoloParser.cpp 34.0 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
TremoloKey.hpp 599 bytes ​ 305e7e   15 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloAtomInfoContainer.hpp 1.1 KB ​ 305e7e   15 years FrederikHeber FIX: Type is actually spelled type with TREMOLO. - corrected in …
TremoloAtomInfoContainer.cpp 5.0 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Psi3Parser_Parameters.hpp 6.8 KB ​ a2f5e5   13 years FrederikHeber FIX: Cleaned up includes in Psi3Parser_Parameters.
Psi3Parser_Parameters.cpp 7.6 KB ​ a2f5e5   13 years FrederikHeber FIX: Cleaned up includes in Psi3Parser_Parameters.
Psi3Parser.hpp 1.9 KB ​ a2f5e5   13 years FrederikHeber FIX: Cleaned up includes in Psi3Parser_Parameters.
Psi3Parser.cpp 11.7 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
PdbParser.hpp 2.9 KB ​ 105b72   13 years FrederikHeber FIX: PdbParser skipped when coordinate exceeded 9999.999. - the …
PdbParser.cpp 34.1 KB ​ 3d70e3   11 years FrederikHeber MEMFIX: Mismatched delete in PdbParser::Save().
PdbKey.hpp 564 bytes ​ 3e383d   15 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbAtomInfoContainer.hpp 2.6 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PdbAtomInfoContainer.cpp 7.3 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
PcpParser_helper.hpp 931 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
PcpParser_helper.cpp 30.0 KB ​ 76096d   12 years FrederikHeber FIX: Several fixes found through CppCheck. - strncpy does not always …
PcpParser.hpp 3.7 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
PcpParser.cpp 36.7 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
ParserTypes.undef 46 bytes ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
ParserTypes.hpp 1.4 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
ParserTypes.def 255 bytes ​ d2596b   14 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
ParserTypes.cpp 1.3 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MpqcParser_Parameters_initBasis.cpp 73.9 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MpqcParser_Parameters.hpp 4.0 KB ​ cf1d82   13 years FrederikHeber Parameter now contains Value, not inherits. - added several function …
MpqcParser_Parameters.cpp 5.7 KB ​ a2f5e5   13 years FrederikHeber FIX: Cleaned up includes in Psi3Parser_Parameters.
MpqcParser.hpp 1.5 KB ​ 03a589   14 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
MpqcParser.cpp 17.5 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
Makefile.am 4.9 KB ​ 214240   13 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
FormatParserTrait_specializations_header.hpp 883 bytes ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserTrait.hpp 1.1 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserStorage.hpp 3.6 KB ​ 59ec04   13 years ankele FormatParserStorage::isAbleToSave() added
FormatParserStorage.cpp 12.0 KB ​ 3b75c2   13 years FrederikHeber FIX: FormatParserStorage now first deletes the parser, that flushes …
FormatParserInterface.hpp 1.1 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParser_specializations_header.hpp 859 bytes ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParser_Parameters.hpp 1.4 KB ​ 6440c6   13 years FrederikHeber Reworked inheritance graph of Parameter and Value. - Value now takes …
FormatParser_Parameters.cpp 7.0 KB ​ 6440c6   13 years FrederikHeber Reworked inheritance graph of Parameter and Value. - Value now takes …
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_common.cpp 4.9 KB ​ 3b75c2   13 years FrederikHeber FIX: FormatParserStorage now first deletes the parser, that flushes …
FormatParser.hpp 2.5 KB ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
Exceptions.hpp 919 bytes ​ 1f3b2a   13 years FrederikHeber FIX: double inclusion prevention of Parser/exceptions corrected.
ConfigFileBuffer.hpp 1.1 KB ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
ConfigFileBuffer.cpp 7.6 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ChangeTracker.hpp 850 bytes ​ fa437c   13 years ankele made ChangeTracker::hasChanged() public
ChangeTracker.cpp 2.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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