source: src/Fragmentation/Exporters@ d93d2c

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 Candidate_v1.7.0 Candidate_v1.7.1 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 0241c5   12 years FrederikHeber Trimmed down SphericalPointDistribution to what is needed at the moment.
SphericalPointDistribution_getPoints.cpp 12.7 KB ​ f54930   12 years FrederikHeber Moved all code from header of SphericalPointDistribution into cpp module.
SphericalPointDistribution.hpp 3.1 KB ​ 0241c5   12 years FrederikHeber Trimmed down SphericalPointDistribution to what is needed at the moment.
SphericalPointDistribution.cpp 2.3 KB ​ 0241c5   12 years FrederikHeber Trimmed down SphericalPointDistribution to what is needed at the moment.
SaturationDistanceMaximizer.hpp 3.7 KB ​ 2a6d8c   12 years FrederikHeber DOCUFIX: Doyxygen formula was broken in SaturationDistanceMaximizer.
SaturationDistanceMaximizer.cpp 10.1 KB ​ 185e6f   12 years FrederikHeber MEMFIX: SaturationDistanceMaximizer::operator() did not delete Advocate.
SaturatedFragment.hpp 8.2 KB ​ 98a293b   12 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
SaturatedFragment.cpp 24.8 KB ​ fac58f   11 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
SaturatedBond.hpp 2.2 KB ​ bac32f   12 years FrederikHeber Added SaturatedBond as container for a "dangling bond" and its …
SaturatedBond.cpp 4.2 KB ​ 6c30ab   11 years FrederikHeber Assertion in SaturateBond now states element.
HydrogenPool.hpp 2.4 KB ​ 11f0fa   13 years FrederikHeber FIX: Newly created atoms must have trajectories reaching out till …
HydrogenPool.cpp 4.4 KB ​ 910a5d   12 years FrederikHeber atom::father is now accessible through getter and setter only. - this …
ExportGraph_ToJobs.hpp 1.6 KB ​ 98a293b   12 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
ExportGraph_ToJobs.cpp 4.7 KB ​ 9593d1   11 years FrederikHeber FIX: Picking maximum axis length in ExportGraph_ToJobs for MPQCJob. - …
ExportGraph_ToFiles.hpp 2.3 KB ​ 98a293b   12 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
ExportGraph_ToFiles.cpp 8.5 KB ​ 98a293b   12 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
ExportGraph.hpp 3.4 KB ​ 98a293b   12 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
ExportGraph.cpp 9.8 KB ​ a7aebd   12 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
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