source: src/Parser@ bf6245

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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Parameters 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 …
unittests e3c4c5   10 years FrederikHeber MpqcParser additionally allows to save optimization jobs. - this is …
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 …
ChangeTracker.hpp 850 bytes ​ fa437c   13 years ankele made ChangeTracker::hasChanged() public
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 …
ConfigFileBuffer.hpp 1.1 KB ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
Exceptions.hpp 919 bytes ​ 1f3b2a   13 years FrederikHeber FIX: double inclusion prevention of Parser/exceptions corrected.
FormatParser.hpp 2.5 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
FormatParser_common.cpp 5.0 KB ​ 54bdaa   10 years FrederikHeber Qt4 instance use new lastChanged..Id() in place of lastChanged(). - …
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 7.0 KB ​ 6440c6   13 years FrederikHeber Reworked inheritance graph of Parameter and Value. - Value now takes …
FormatParser_Parameters.hpp 1.4 KB ​ 6440c6   13 years FrederikHeber Reworked inheritance graph of Parameter and Value. - Value now takes …
FormatParser_specializations_header.hpp 859 bytes ​ 765f16   14 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
FormatParserInterface.hpp 1.1 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
FormatParserStorage.cpp 12.2 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
FormatParserStorage.hpp 3.6 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
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 ​ 214240   13 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
MpqcParser.cpp 18.0 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
MpqcParser.hpp 1.5 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
MpqcParser_Parameters.cpp 6.4 KB ​ e3c4c5   10 years FrederikHeber MpqcParser additionally allows to save optimization jobs. - this is …
MpqcParser_Parameters.hpp 4.4 KB ​ e3c4c5   10 years FrederikHeber MpqcParser additionally allows to save optimization jobs. - this is …
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 …
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 …
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 36.6 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
PcpParser.hpp 3.8 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
PcpParser_helper.cpp 30.0 KB ​ 76096d   12 years FrederikHeber FIX: Several fixes found through CppCheck. - strncpy does not always …
PcpParser_helper.hpp 931 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
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 …
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 34.2 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
PdbParser.hpp 2.9 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
Psi3Parser.cpp 11.5 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
Psi3Parser.hpp 1.9 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
Psi3Parser_Parameters.cpp 7.6 KB ​ a2f5e5   13 years FrederikHeber FIX: Cleaned up includes in Psi3Parser_Parameters.
Psi3Parser_Parameters.hpp 6.8 KB ​ a2f5e5   13 years FrederikHeber FIX: Cleaned up includes in Psi3Parser_Parameters.
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 …
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 33.9 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
TremoloParser.hpp 4.5 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
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_ElementKeys.hpp 723 bytes ​ d9005c1   14 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
XmlParser.cpp 12.5 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
XmlParser.hpp 3.6 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
XyzParser.cpp 6.8 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
XyzParser.hpp 1.1 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
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