source: src/Fragmentation/Exporters@ c6f2c5

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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 GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
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unittests 0241c5   10 years FrederikHeber Trimmed down SphericalPointDistribution to what is needed at the moment.
ExportGraph.cpp 9.7 KB ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
ExportGraph.hpp 3.4 KB ​ df5b8c   9 years FrederikHeber Replaced MoleculeListClass in ExportGraph by vector of molecules. - …
ExportGraph_ToAtomFragments.cpp 3.4 KB ​ d9dbef   9 years FrederikHeber Added another ExportGraph for obtaining AtomFragmentsMap's …
ExportGraph_ToAtomFragments.hpp 1.4 KB ​ d9dbef   9 years FrederikHeber Added another ExportGraph for obtaining AtomFragmentsMap's …
ExportGraph_ToFiles.cpp 8.3 KB ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
ExportGraph_ToFiles.hpp 2.3 KB ​ df5b8c   9 years FrederikHeber Replaced MoleculeListClass in ExportGraph by vector of molecules. - …
ExportGraph_ToJobs.cpp 4.7 KB ​ 9593d1   9 years FrederikHeber FIX: Picking maximum axis length in ExportGraph_ToJobs for MPQCJob. - …
ExportGraph_ToJobs.hpp 1.5 KB ​ 2affd1   9 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
HydrogenPool.cpp 4.4 KB ​ 910a5d   10 years FrederikHeber atom::father is now accessible through getter and setter only. - this …
HydrogenPool.hpp 2.4 KB ​ 11f0fa   12 years FrederikHeber FIX: Newly created atoms must have trajectories reaching out till …
SaturatedBond.cpp 4.2 KB ​ 6c30ab   9 years FrederikHeber Assertion in SaturateBond now states element.
SaturatedBond.hpp 2.2 KB ​ bac32f   11 years FrederikHeber Added SaturatedBond as container for a "dangling bond" and its …
SaturatedFragment.cpp 24.8 KB ​ fac58f   10 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
SaturatedFragment.hpp 8.2 KB ​ 98a293b   11 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
SaturationDistanceMaximizer.cpp 10.1 KB ​ 185e6f   11 years FrederikHeber MEMFIX: SaturationDistanceMaximizer::operator() did not delete Advocate.
SaturationDistanceMaximizer.hpp 3.7 KB ​ 2a6d8c   11 years FrederikHeber DOCUFIX: Doyxygen formula was broken in SaturationDistanceMaximizer.
SphericalPointDistribution.cpp 2.3 KB ​ 0241c5   10 years FrederikHeber Trimmed down SphericalPointDistribution to what is needed at the moment.
SphericalPointDistribution.hpp 3.1 KB ​ 0241c5   10 years FrederikHeber Trimmed down SphericalPointDistribution to what is needed at the moment.
SphericalPointDistribution_getPoints.cpp 12.7 KB ​ f54930   10 years FrederikHeber Moved all code from header of SphericalPointDistribution into cpp module.
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