source: src/Parser@ 93fd43e

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
../
ChangeTracker.cpp 1.5 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
ChangeTracker.hpp 787 bytes ​ 2f40c0e   15 years FrederikHeber ChangeTracker now uses the Singleton pattern. - ChangeTracker is now …
FormatParser.cpp 1.4 KB ​ bcf653   14 years FrederikHeber Added copyright note to each .cpp file and an extensive one to builder.cpp.
FormatParser.hpp 655 bytes ​ ab4b55   15 years Saskia Metzler the XYZ parser
FormatParserStorage.cpp 8.7 KB ​ cabb46   14 years FrederikHeber Extended LoadXyz and SaveXyz to any format. - renamed …
FormatParserStorage.hpp 2.2 KB ​ cabb46   14 years FrederikHeber Extended LoadXyz and SaveXyz to any format. - renamed …
Makefile.am 3.4 KB ​ 031e2c6   14 years FrederikHeber Splitted off classes TremoloKey and TremoloAtomInfoContainer into own …
MpqcParser.cpp 4.8 KB ​ bd2390   14 years FrederikHeber BUGFIX: new boost::filesystem led to non-parsing of files. - BUGFIX: …
MpqcParser.hpp 648 bytes ​ 986ed3   15 years Till Crueger COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards
PcpParser.cpp 34.3 KB ​ cca9ef   14 years FrederikHeber Renamed Matrix to RealSpaceMatrix. - class Matrix only represents 3x3 …
PcpParser.hpp 3.0 KB ​ 97b825   14 years FrederikHeber Shortened constructors [Meyers, "Effective C++" item 12] - also …
PdbAtomInfoContainer.cpp 3.9 KB ​ 16462f   14 years FrederikHeber PdbParser is now complete with respect to additionalAtomData. - …
PdbAtomInfoContainer.hpp 1.9 KB ​ 16462f   14 years FrederikHeber PdbParser is now complete with respect to additionalAtomData. - …
PdbKey.hpp 490 bytes ​ 16462f   14 years FrederikHeber PdbParser is now complete with respect to additionalAtomData. - …
PdbParser.cpp 22.5 KB ​ 93fd43e   14 years FrederikHeber new function PdbParser::getadditionalAtomData() that also adds new …
PdbParser.hpp 2.0 KB ​ 93fd43e   14 years FrederikHeber new function PdbParser::getadditionalAtomData() that also adds new …
TremoloAtomInfoContainer.cpp 3.0 KB ​ 031e2c6   14 years FrederikHeber Splitted off classes TremoloKey and TremoloAtomInfoContainer into own …
TremoloAtomInfoContainer.hpp 947 bytes ​ 031e2c6   14 years FrederikHeber Splitted off classes TremoloKey and TremoloAtomInfoContainer into own …
TremoloKey.hpp 529 bytes ​ 031e2c6   14 years FrederikHeber Splitted off classes TremoloKey and TremoloAtomInfoContainer into own …
TremoloParser.cpp 12.9 KB ​ 24f128   14 years FrederikHeber MEMFIX: TremoloParser::readAtomDataLine() additionalAtomData entries. …
TremoloParser.hpp 1.7 KB ​ 031e2c6   14 years FrederikHeber Splitted off classes TremoloKey and TremoloAtomInfoContainer into own …
XyzParser.cpp 2.6 KB ​ cabb46   14 years FrederikHeber Extended LoadXyz and SaveXyz to any format. - renamed …
XyzParser.hpp 424 bytes ​ a1e929   15 years FrederikHeber Case 'p' is now handled by CommandLineUI. - ~XyzParser() did destroy …
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