source: src/Fragmentation@ 42127c

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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unittests 2d5fee   13 years FrederikHeber Added unit test functions SerializationTest for KeySetsContainer and …
analyzer.cpp 34.5 KB ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
BondsPerShortestPath.cpp 8.1 KB ​ f0674a   13 years FrederikHeber Extracted KeySet from graph.hpp and made into distinct class. - …
BondsPerShortestPath.hpp 969 bytes ​ dadc74   13 years FrederikHeber Extracted Graph (map of KeySets) into own class from graph.hpp. - …
datacreator.cpp 36.5 KB ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
datacreator.hpp 5.1 KB ​ bc28b0   13 years FrederikHeber Moved modules associated with fragmentation into source subfolder …
defs.hpp 1.0 KB ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
EnergyMatrix.cpp 4.2 KB ​ 9758f7   13 years FrederikHeber Removed C arrays in KeySetsContainer and MatrixContainer. - replaced …
EnergyMatrix.hpp 696 bytes ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
ForceMatrix.cpp 5.9 KB ​ 9758f7   13 years FrederikHeber Removed C arrays in KeySetsContainer and MatrixContainer. - replaced …
ForceMatrix.hpp 664 bytes ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
Fragmentation.cpp 30.9 KB ​ 42127c   13 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
Fragmentation.hpp 1.3 KB ​ ba94c5   13 years FrederikHeber Removed modules graph.[ch]pp. - typedef of KeyStack is placed in …
fragmentation_helpers.cpp 19.2 KB ​ ba94c5   13 years FrederikHeber Removed modules graph.[ch]pp. - typedef of KeyStack is placed in …
fragmentation_helpers.hpp 1.7 KB ​ ba94c5   13 years FrederikHeber Removed modules graph.[ch]pp. - typedef of KeyStack is placed in …
Graph.cpp 1.5 KB ​ dadc74   13 years FrederikHeber Extracted Graph (map of KeySets) into own class from graph.hpp. - …
Graph.hpp 605 bytes ​ dadc74   13 years FrederikHeber Extracted Graph (map of KeySets) into own class from graph.hpp. - …
helpers.cpp 2.6 KB ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
helpers.hpp 639 bytes ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
HessianMatrix.cpp 12.6 KB ​ 9758f7   13 years FrederikHeber Removed C arrays in KeySetsContainer and MatrixContainer. - replaced …
HessianMatrix.hpp 885 bytes ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
joiner.cpp 12.2 KB ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
KeySet.cpp 1.5 KB ​ f0674a   13 years FrederikHeber Extracted KeySet from graph.hpp and made into distinct class. - …
KeySet.hpp 384 bytes ​ f0674a   13 years FrederikHeber Extracted KeySet from graph.hpp and made into distinct class. - …
KeySetsContainer.cpp 5.9 KB ​ 1b145f   13 years FrederikHeber Added operator==() to KeySetsContainer and MatrixContainer. - also …
KeySetsContainer.hpp 1.3 KB ​ 942906   13 years FrederikHeber Added serialize() template functions to MatrixContainer and …
Makefile.am 3.5 KB ​ dadc74   13 years FrederikHeber Extracted Graph (map of KeySets) into own class from graph.hpp. - …
MatrixContainer.cpp 19.4 KB ​ 1b145f   13 years FrederikHeber Added operator==() to KeySetsContainer and MatrixContainer. - also …
MatrixContainer.hpp 2.3 KB ​ 942906   13 years FrederikHeber Added serialize() template functions to MatrixContainer and …
PowerSetGenerator.cpp 14.2 KB ​ f0674a   13 years FrederikHeber Extracted KeySet from graph.hpp and made into distinct class. - …
PowerSetGenerator.hpp 1.4 KB ​ dadc74   13 years FrederikHeber Extracted Graph (map of KeySets) into own class from graph.hpp. - …
UniqueFragments.cpp 2.7 KB ​ ba94c5   13 years FrederikHeber Removed modules graph.[ch]pp. - typedef of KeyStack is placed in …
UniqueFragments.hpp 939 bytes ​ dadc74   13 years FrederikHeber Extracted Graph (map of KeySets) into own class from graph.hpp. - …
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