source: src/Potentials@ fae462

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
../
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 7d320c   10 years FrederikHeber MEMFIX: Static coordinator instances of specificv potentials need to …
unittests 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
CompoundPotential.cpp 18.5 KB ​ e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
CompoundPotential.hpp 6.7 KB ​ e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
EmpiricalPotential.hpp 2.7 KB ​ e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
Exceptions.hpp 1.2 KB ​ 6efcae   12 years FrederikHeber SerializablePotential is new type to be stored in PotentialRegistry. …
helpers.hpp 2.6 KB ​ e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
Makefile.am 5.9 KB ​ 423449   10 years FrederikHeber DISTFIX: POTENTIALSOURCES was overwritten, not added to.
PartialNucleiChargeFitter.cpp 13.4 KB ​ 6b3e5e   10 years FrederikHeber MEMFIX: PartialNucleiChargeFitter lost memory. - operator() and …
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 ​ 96c7d2   10 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
PotentialRegistry.hpp 1.3 KB ​ 96c7d2   10 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
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.
PotentialTrainer.cpp 8.0 KB ​ e63edb   10 years FrederikHeber MEMFIX: PotentialTrainer::getFirstGraphwithSpecifiedElements() used …
PotentialTrainer.hpp 1.1 KB ​ 0ea063   10 years FrederikHeber Extracted SavePotentialsAction. - PotentialTrainer::StorePotentials …
SerializablePotential.cpp 6.4 KB ​ c5e63a   11 years FrederikHeber Added De(serializer) functors for instanting potentials from stream info.
SerializablePotential.hpp 5.4 KB ​ 96c7d2   10 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
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