source: src/Actions/MoleculeAction@ 4217e7

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
../
BondFileAction.cpp 2.2 KB ​ 632508   14 years FrederikHeber Moved files bondgraph.?pp -> Graph/BondGraph.?pp.
BondFileAction.def 1.1 KB ​ 0cbad2   14 years FrederikHeber Moved molecule::CreateAdjacencyListFromDbondFile() over to BondGraph …
BondFileAction.hpp 334 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ChangeNameAction.cpp 1.8 KB ​ ad011c   14 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
ChangeNameAction.def 1007 bytes ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
ChangeNameAction.hpp 346 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
CopyAction.cpp 2.5 KB ​ 2e4105   14 years FrederikHeber molecule::erase() is only used by atom::removeFromMolecule(). - …
CopyAction.def 1.0 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
CopyAction.hpp 314 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FillVoidWithMoleculeAction.cpp 5.8 KB ​ 2e4105   14 years FrederikHeber molecule::erase() is only used by atom::removeFromMolecule(). - …
FillVoidWithMoleculeAction.def 1.7 KB ​ d6f886   14 years FrederikHeber changed stupid --lengths parameter of fill...-with-molecule into three …
FillVoidWithMoleculeAction.hpp 394 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FillWithMoleculeAction.cpp 6.7 KB ​ 2e4105   14 years FrederikHeber molecule::erase() is only used by atom::removeFromMolecule(). - …
FillWithMoleculeAction.def 1.7 KB ​ 7a51be   14 years FrederikHeber new function FormatParserStorage::get to obtain specialized …
FillWithMoleculeAction.hpp 374 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
LinearInterpolationofTrajectoriesAction.cpp 2.5 KB ​ eb33c4   14 years FrederikHeber LinearInterpolationofTrajectoriesAction only interpolates, does not …
LinearInterpolationofTrajectoriesAction.def 1.3 KB ​ eb33c4   14 years FrederikHeber LinearInterpolationofTrajectoriesAction only interpolates, does not …
LinearInterpolationofTrajectoriesAction.hpp 444 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
LoadAction.cpp 2.8 KB ​ a947e9   14 years FrederikHeber Verbosity added to Load- and InputAction.
LoadAction.def 959 bytes ​ cabb46   14 years FrederikHeber Extended LoadXyz and SaveXyz to any format. - renamed …
LoadAction.hpp 331 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
RotateAroundSelfByAngleAction.cpp 3.7 KB ​ 9b8387   14 years FrederikHeber DOCUFIX: enhanced description of RotateAroundSelfByAngleAction's …
RotateAroundSelfByAngleAction.def 1.2 KB ​ 9b8387   14 years FrederikHeber DOCUFIX: enhanced description of RotateAroundSelfByAngleAction's …
RotateAroundSelfByAngleAction.hpp 409 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
RotateToPrincipalAxisSystemAction.cpp 2.4 KB ​ 1f91f4   14 years FrederikHeber factored functionality in PrincipalAxisSystemAction() and …
RotateToPrincipalAxisSystemAction.def 1.2 KB ​ 967b3c   14 years FrederikHeber Changed regression testsuite structure of Molecules. - all numbered …
RotateToPrincipalAxisSystemAction.hpp 429 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SaveAdjacencyAction.cpp 2.2 KB ​ 632508   14 years FrederikHeber Moved files bondgraph.?pp -> Graph/BondGraph.?pp.
SaveAdjacencyAction.def 1.0 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SaveAdjacencyAction.hpp 359 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SaveBondsAction.cpp 2.1 KB ​ 632508   14 years FrederikHeber Moved files bondgraph.?pp -> Graph/BondGraph.?pp.
SaveBondsAction.def 1014 bytes ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SaveBondsAction.hpp 339 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SaveSelectedMoleculesAction.cpp 2.6 KB ​ fe6f20   14 years FrederikHeber New Action SaveSelectedAtoms and renamed SaveAction -> …
SaveSelectedMoleculesAction.def 1.0 KB ​ fe6f20   14 years FrederikHeber New Action SaveSelectedAtoms and renamed SaveAction -> …
SaveSelectedMoleculesAction.hpp 404 bytes ​ fe6f20   14 years FrederikHeber New Action SaveSelectedAtoms and renamed SaveAction -> …
SaveTemperatureAction.cpp 2.3 KB ​ 8009ce   14 years FrederikHeber Rewrote OutputTemperature into a functor in Dynamics/ - formerly …
SaveTemperatureAction.def 1.0 KB ​ 8009ce   14 years FrederikHeber Rewrote OutputTemperature into a functor in Dynamics/ - formerly …
SaveTemperatureAction.hpp 369 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SuspendInWaterAction.cpp 2.2 KB ​ ad011c   14 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
SuspendInWaterAction.def 1.0 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SuspendInWaterAction.hpp 364 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
VerletIntegrationAction.cpp 2.5 KB ​ 435065   14 years FrederikHeber Rewrote VerletForceIntegration into a functor in Dynamics/. - we now …
VerletIntegrationAction.def 1.3 KB ​ 435065   14 years FrederikHeber Rewrote VerletForceIntegration into a functor in Dynamics/. - we now …
VerletIntegrationAction.hpp 379 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
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