source: src/Parser@ 435065

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
../
unittests 0180d6   14 years FrederikHeber Enhanced XyzParser to load and save multiple time steps. - Extended …
ChangeTracker.cpp 1.5 KB ​ ad011c   14 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
ChangeTracker.hpp 861 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FormatParser.cpp 1.5 KB ​ ad011c   14 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
FormatParser.hpp 776 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FormatParserStorage.cpp 11.3 KB ​ 7a51be   14 years FrederikHeber new function FormatParserStorage::get to obtain specialized …
FormatParserStorage.hpp 2.5 KB ​ 7a51be   14 years FrederikHeber new function FormatParserStorage::get to obtain specialized …
Makefile.am 3.4 KB ​ 44fce5   14 years FrederikHeber Extended MpqcParser_Parameters, can set and get all values. - new …
MpqcParser.cpp 12.9 KB ​ 4afa46   14 years FrederikHeber Added call to molecule::getAtomCount() to end of each parser's …
MpqcParser.hpp 791 bytes ​ 963321a   14 years FrederikHeber Converted SetGaussianBasisAction into SetMpqcParametersAction. - new …
MpqcParser_Parameters.cpp 14.6 KB ​ 311da7b   14 years FrederikHeber FIX: Changed MpqcParser. - some ASSERTs were missing and showed up …
MpqcParser_Parameters.hpp 8.0 KB ​ 44fce5   14 years FrederikHeber Extended MpqcParser_Parameters, can set and get all values. - new …
MpqcParser_Parameters_initBasis.cpp 73.2 KB ​ 44fce5   14 years FrederikHeber Extended MpqcParser_Parameters, can set and get all values. - new …
PcpParser.cpp 35.3 KB ​ 1bfc8e   14 years FrederikHeber Removed ThermostatContainer instance from config, instance from World …
PcpParser.hpp 3.1 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
PdbAtomInfoContainer.cpp 6.7 KB ​ 3e383d   14 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbAtomInfoContainer.hpp 2.3 KB ​ 3e383d   14 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbKey.hpp 564 bytes ​ 3e383d   14 years FrederikHeber Removed PdbKey::timestep from PdbAtomInfoContainer as …
PdbParser.cpp 31.5 KB ​ 4afa46   14 years FrederikHeber Added call to molecule::getAtomCount() to end of each parser's …
PdbParser.hpp 2.4 KB ​ b0a2e3   14 years FrederikHeber Removed use of PdbKey::timestep, steps are parsed sequentially. - …
TremoloAtomInfoContainer.cpp 4.4 KB ​ 4d4d33   14 years FrederikHeber Added tremolo's potential file parsing, reported by Daniel Dueck. …
TremoloAtomInfoContainer.hpp 1.1 KB ​ 4d4d33   14 years FrederikHeber Added tremolo's potential file parsing, reported by Daniel Dueck. …
TremoloKey.hpp 599 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
TremoloParser.cpp 23.9 KB ​ 4afa46   14 years FrederikHeber Added call to molecule::getAtomCount() to end of each parser's …
TremoloParser.hpp 2.2 KB ​ 4d4d33   14 years FrederikHeber Added tremolo's potential file parsing, reported by Daniel Dueck. …
XyzParser.cpp 5.3 KB ​ 4afa46   14 years FrederikHeber Added call to molecule::getAtomCount() to end of each parser's …
XyzParser.hpp 528 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
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