source: src/Actions/MoleculeAction@ 456e78

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 1.9 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
BondFileAction.def 1002 bytes ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
BondFileAction.hpp 264 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
ChangeNameAction.cpp 1.8 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
ChangeNameAction.def 1007 bytes ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
ChangeNameAction.hpp 276 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
CopyAction.cpp 2.5 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
CopyAction.def 1.0 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
CopyAction.hpp 244 bytes ​ 1a7fd2   14 years FrederikHeber New Action MoleculeAction/CopyAction.
FillVoidWithMoleculeAction.cpp 3.8 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
FillVoidWithMoleculeAction.def 1.3 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
FillVoidWithMoleculeAction.hpp 324 bytes ​ eee966   14 years FrederikHeber New Action FillVoidWithMoleculeAction. - in contrast to …
FillWithMoleculeAction.cpp 3.9 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
FillWithMoleculeAction.def 1.4 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
FillWithMoleculeAction.hpp 304 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
LinearInterpolationofTrajectoriesAction.cpp 2.7 KB ​ e4fe8d   14 years FrederikHeber Moved defs.?pp to subdir (and library) Helpers. - hence, include had …
LinearInterpolationofTrajectoriesAction.def 1.3 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
LinearInterpolationofTrajectoriesAction.hpp 374 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
LoadAction.cpp 2.7 KB ​ 73916f   14 years FrederikHeber Extended FormatParser::save() to use vector<atom *> to save. - This …
LoadAction.def 959 bytes ​ cabb46   14 years FrederikHeber Extended LoadXyz and SaveXyz to any format. - renamed …
LoadAction.hpp 261 bytes ​ cabb46   14 years FrederikHeber Extended LoadXyz and SaveXyz to any format. - renamed …
RotateAroundSelfByAngleAction.cpp 3.4 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
RotateAroundSelfByAngleAction.def 1.1 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
RotateAroundSelfByAngleAction.hpp 339 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
RotateToPrincipalAxisSystemAction.cpp 5.3 KB ​ cca9ef   14 years FrederikHeber Renamed Matrix to RealSpaceMatrix. - class Matrix only represents 3x3 …
RotateToPrincipalAxisSystemAction.def 1.2 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
RotateToPrincipalAxisSystemAction.hpp 359 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
SaveAction.cpp 2.5 KB ​ fc5c3a   14 years FrederikHeber Molecule's SaveAction saves selected molecules, World's OutputAction …
SaveAction.def 967 bytes ​ 73916f   14 years FrederikHeber Extended FormatParser::save() to use vector<atom *> to save. - This …
SaveAction.hpp 261 bytes ​ cabb46   14 years FrederikHeber Extended LoadXyz and SaveXyz to any format. - renamed …
SaveAdjacencyAction.cpp 2.2 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SaveAdjacencyAction.def 1.0 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SaveAdjacencyAction.hpp 289 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
SaveBondsAction.cpp 2.1 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SaveBondsAction.def 1014 bytes ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SaveBondsAction.hpp 269 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
SaveTemperatureAction.cpp 2.3 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SaveTemperatureAction.def 1.0 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SaveTemperatureAction.hpp 299 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
SuspendInWaterAction.cpp 2.2 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SuspendInWaterAction.def 1.0 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
SuspendInWaterAction.hpp 294 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
VerletIntegrationAction.cpp 2.4 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
VerletIntegrationAction.def 1.1 KB ​ e4afb4   14 years FrederikHeber Huge refactoring: Introduction of Traits to Actions. This change is …
VerletIntegrationAction.hpp 309 bytes ​ 1fd675   14 years FrederikHeber All Actions are converted to the new macro framework. - included all …
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