source: src/Potentials@ 4464ef

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures 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_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns 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_IntegrationTest 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 StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
../
unittests 4ecb2d   8 years FrederikHeber Moved LinearAlgebra sub-package into ThirdParty folder. - needed to …
Specifics 4ecb2d   8 years FrederikHeber Moved LinearAlgebra sub-package into ThirdParty folder. - needed to …
Particles bcf351   8 years FrederikHeber MEMFIX: ParticleRegistry did not cleanup on dstor.
InternalCoordinates 4e6a60   11 years FrederikHeber Added CoordinatorFactory that returns the correct Coordinator for a …
TremoloPotentialTypes.hpp 1.9 KB ​ afb7c0   9 years FrederikHeber Added TremoloPotentialTypes that contains map on tremolo potential …
TremoloPotentialTypes.cpp 3.2 KB ​ afb7c0   9 years FrederikHeber Added TremoloPotentialTypes that contains map on tremolo potential …
TremoloPotentialFileParser.hpp 1.0 KB ​ a44d70   9 years FrederikHeber Placed all TREMOLO Potential parsing into distinct structure.
TremoloPotentialFileParser.cpp 5.0 KB ​ a44d70   9 years FrederikHeber Placed all TREMOLO Potential parsing into distinct structure.
StreamFactory_EmpiricalPotential.hpp 1.3 KB ​ f6abb1   9 years FrederikHeber PotentialFactory now also complies to templated StreamFactory. - this …
StreamFactory_EmpiricalPotential.cpp 1.7 KB ​ f6abb1   9 years FrederikHeber PotentialFactory now also complies to templated StreamFactory. - this …
StreamFactory.hpp 678 bytes ​ 086e30   9 years FrederikHeber Added ParticleFactory and general StreamFactory. - StreamFactory …
SerializablePotential.hpp 5.4 KB ​ c5e75f3   8 years FrederikHeber ParticleType_t is now an unsigned int. - this allows direct use of …
SerializablePotential.cpp 6.3 KB ​ fdfc52   9 years FrederikHeber Renamed all SerializablePotential..Exceptions to …
RegistrySerializer_Particle.cpp 1.9 KB ​ d96482   9 years FrederikHeber Added specialization of RegistrySerializer for Particle. - this also …
RegistrySerializer_impl.hpp 760 bytes ​ fde8e7   9 years FrederikHeber Refactored PotentialSerializer and -Deserializer into more general …
RegistrySerializer.hpp 1.3 KB ​ d96482   9 years FrederikHeber Added specialization of RegistrySerializer for Particle. - this also …
RegistryDeserializer_impl.hpp 1.6 KB ​ d24750   8 years FrederikHeber FIX: RegistryDeserializer stumbled over comments.
RegistryDeserializer.hpp 1.3 KB ​ fde8e7   9 years FrederikHeber Refactored PotentialSerializer and -Deserializer into more general …
PotentialTrainer.hpp 1.8 KB ​ 945797   8 years FrederikHeber FIX: PotentialTrainer::getFirstGraphwithSpecifiedElements() did not …
PotentialTrainer.cpp 9.2 KB ​ c5e75f3   8 years FrederikHeber ParticleType_t is now an unsigned int. - this allows direct use of …
PotentialRegistry.hpp 1.3 KB ​ 96c7d2   10 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
PotentialRegistry.cpp 1.7 KB ​ 96c7d2   10 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
PotentialFactory.hpp 1.8 KB ​ f6abb1   9 years FrederikHeber PotentialFactory now also complies to templated StreamFactory. - this …
PotentialFactory.cpp 5.2 KB ​ f6abb1   9 years FrederikHeber PotentialFactory now also complies to templated StreamFactory. - this …
ParticleTypeCheckers.hpp 1.2 KB ​ b760bc3   12 years FrederikHeber Added ParticleTypeChecker functions in own namespace and added checks …
ParticleTypeCheckers.cpp 3.2 KB ​ b760bc3   12 years FrederikHeber Added ParticleTypeChecker functions in own namespace and added checks …
PartialNucleiChargeFitter.hpp 5.1 KB ​ f60d95   11 years FrederikHeber PartialNucleiChargeFitter writes potential, solution, and residuum to …
PartialNucleiChargeFitter.cpp 13.4 KB ​ e51f2c   8 years FrederikHeber Renamed SamplingGrid::getDiscreteWindowIndices() -> ::..WindowCopyIndies().
Makefile.am 6.5 KB ​ bc069f   8 years FrederikHeber Added BindingModel which extends HomologyGraph for an ordered set of …
helpers.hpp 2.6 KB ​ e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
Exceptions.hpp 1.1 KB ​ fdfc52   9 years FrederikHeber Renamed all SerializablePotential..Exceptions to …
EmpiricalPotential.hpp 2.9 KB ​ 9c793c   8 years FrederikHeber All ..Potentials now return BindingModel instead of HomologyGraph, …
CompoundPotential.hpp 6.8 KB ​ e60558   8 years FrederikHeber Extractors require additionally the binding graph of the fragment …
CompoundPotential.cpp 18.4 KB ​ e60558   8 years FrederikHeber Extractors require additionally the binding graph of the fragment …
BindingModel.hpp 1.6 KB ​ bc069f   8 years FrederikHeber Added BindingModel which extends HomologyGraph for an ordered set of …
BindingModel.cpp 1.7 KB ​ bc069f   8 years FrederikHeber Added BindingModel which extends HomologyGraph for an ordered set of …
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