source: src/Potentials@ 5eaa23

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
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InternalCoordinates 4e6a60   11 years FrederikHeber Added CoordinatorFactory that returns the correct Coordinator for a …
Particles ff09f3   11 years FrederikHeber Added Particle and ParticleRegistry class. - Paricle class contains …
Specifics a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
unittests 4d4caf   11 years FrederikHeber DISTFIX: Did not delete csv files PartialNucleiChargeFitterUnitTest …
CompoundPotential.cpp 18.9 KB ​ a633f6   11 years FrederikHeber Added splitUpArgumentsByModelsFilter() to CompoundPotential. - this …
CompoundPotential.hpp 6.7 KB ​ 4b2e05   11 years FrederikHeber Made models of CompoundPotential const_iterable.
EmpiricalPotential.hpp 2.6 KB ​ 94453f1   11 years FrederikHeber Added getCoordinator() to EmpiricalPotential interface. - implemented …
Exceptions.hpp 1.2 KB ​ 6efcae   12 years FrederikHeber SerializablePotential is new type to be stored in PotentialRegistry. …
helpers.hpp 2.5 KB ​ 0f5d38   11 years FrederikHeber Added getSpecificFilter() and getSpecificArgumentCount() to …
Makefile.am 5.7 KB ​ 4e6a60   11 years FrederikHeber Added CoordinatorFactory that returns the correct Coordinator for a …
PartialNucleiChargeFitter.cpp 13.1 KB ​ f60d95   11 years FrederikHeber PartialNucleiChargeFitter writes potential, solution, and residuum to …
PartialNucleiChargeFitter.hpp 5.1 KB ​ f60d95   11 years FrederikHeber PartialNucleiChargeFitter writes potential, solution, and residuum to …
ParticleTypeCheckers.cpp 3.2 KB ​ b760bc3   12 years FrederikHeber Added ParticleTypeChecker functions in own namespace and added checks …
ParticleTypeCheckers.hpp 1.2 KB ​ b760bc3   12 years FrederikHeber Added ParticleTypeChecker functions in own namespace and added checks …
PotentialDeserializer.cpp 2.2 KB ​ c5e63a   11 years FrederikHeber Added De(serializer) functors for instanting potentials from stream info.
PotentialDeserializer.hpp 707 bytes ​ c5e63a   11 years FrederikHeber Added De(serializer) functors for instanting potentials from stream info.
PotentialFactory.cpp 5.1 KB ​ ff90e3   11 years FrederikHeber Renamed potential token harmonic to harmonic_bond.
PotentialFactory.hpp 1.7 KB ​ b3b31e   11 years FrederikHeber Added PotentialFactory::createInstance() that uses default cstors. - …
PotentialRegistry.cpp 1.7 KB ​ f0964c   11 years FrederikHeber QtHomologyList also observes PotentialRegistry. - PotentialRegistry …
PotentialRegistry.hpp 1.3 KB ​ f0964c   11 years FrederikHeber QtHomologyList also observes PotentialRegistry. - PotentialRegistry …
PotentialSerializer.cpp 1.7 KB ​ c5e63a   11 years FrederikHeber Added De(serializer) functors for instanting potentials from stream info.
PotentialSerializer.hpp 736 bytes ​ c5e63a   11 years FrederikHeber Added De(serializer) functors for instanting potentials from stream info.
SerializablePotential.cpp 6.4 KB ​ c5e63a   11 years FrederikHeber Added De(serializer) functors for instanting potentials from stream info.
SerializablePotential.hpp 5.4 KB ​ 713888   11 years FrederikHeber Made PotentialFactory friend of all specific potentials and added …
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