source: src/Fragmentation@ 301dbf

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 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 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Summation bf12d1   13 years FrederikHeber FIX: WriteTable might fail because of size_t difference. - …
SetValues 4a77be7   13 years FrederikHeber Added charge_t to Fragment.
Homology 312c0d   13 years FrederikHeber FIX: HomologyContainerUnitTest does not require libMolecuilderUI …
Exporters b4f72c   13 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
Converter 4aee30   13 years FrederikHeber Timings of MPQCJob are now gathered for total and for the gathering …
Automation 3d9a8d   13 years FrederikHeber SamplingGrid has no more size parameter but an end array. - this …
UniqueFragments.hpp 939 bytes ​ dadc74   14 years FrederikHeber Extracted Graph (map of KeySets) into own class from graph.hpp. - …
UniqueFragments.cpp 3.3 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
SortIndex.hpp 513 bytes ​ b4f72c   13 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
SortIndex.cpp 1.3 KB ​ b4f72c   13 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
PowerSetGenerator.hpp 1.6 KB ​ 88c8ec   13 years FrederikHeber REFACTOR: Replaced all "bond *" appearances by bond::ptr. - this is …
PowerSetGenerator.cpp 14.3 KB ​ 7d82a5   13 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
MoleculeMask.hpp 441 bytes ​ f96874   13 years FrederikHeber AtomMask is now a set, inherited into own class. - this is …
MatrixContainer.hpp 2.3 KB ​ a2d653   13 years FrederikHeber Added MatrixContainer::AddMatrix() which takes of the functionality of …
MatrixContainer.cpp 20.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Mask.hpp 2.0 KB ​ ed9da4   13 years FrederikHeber Replaced OrderArray and MaxArray arrays in …
Makefile.am 4.8 KB ​ fe0355   13 years FrederikHeber Split HomologyGraph_getFromKeyset module off from …
KeySetsContainer.hpp 1.3 KB ​ 8b58ac   13 years FrederikHeber KeySetsContainer::ParseKeySets() may now parse arbitrary files. - …
KeySetsContainer.cpp 6.7 KB ​ 8b58ac   13 years FrederikHeber KeySetsContainer::ParseKeySets() may now parse arbitrary files. - …
KeySet.hpp 428 bytes ​ 75363b   14 years FrederikHeber Extracted functions from fragmentation_helpers and placed them in …
KeySet.cpp 2.9 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
joiner.cpp 12.5 KB ​ 8b58ac   13 years FrederikHeber KeySetsContainer::ParseKeySets() may now parse arbitrary files. - …
HydrogenSaturation_enum.hpp 489 bytes ​ 07a47e   14 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
HessianMatrix.hpp 885 bytes ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
HessianMatrix.cpp 12.6 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
helpers.hpp 639 bytes ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
helpers.cpp 3.1 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Graph.hpp 956 bytes ​ bfbd4a   13 years FrederikHeber Storing KeySet file with global ids now. - We now parse in key set …
Graph.cpp 8.8 KB ​ bfbd4a   13 years FrederikHeber Storing KeySet file with global ids now. - We now parse in key set …
fragmentation_helpers.hpp 894 bytes ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
fragmentation_helpers.cpp 4.6 KB ​ 3aa8a5   13 years FrederikHeber REFACTOR: AdjacencyList now just contains a single internal map. - …
Fragmentation.hpp 2.0 KB ​ bfbd4a   13 years FrederikHeber Storing KeySet file with global ids now. - We now parse in key set …
Fragmentation.cpp 23.2 KB ​ bfbd4a   13 years FrederikHeber Storing KeySet file with global ids now. - We now parse in key set …
ForceMatrix.hpp 664 bytes ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
ForceMatrix.cpp 6.3 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
EnergyMatrix.hpp 696 bytes ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
EnergyMatrix.cpp 4.8 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
defs.hpp 1.0 KB ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
datacreator.hpp 5.1 KB ​ bc28b0   14 years FrederikHeber Moved modules associated with fragmentation into source subfolder …
datacreator.cpp 36.5 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
BondsPerShortestPath.hpp 1.1 KB ​ 7d82a5   13 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
BondsPerShortestPath.cpp 8.5 KB ​ 7d82a5   13 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
AtomMask.hpp 624 bytes ​ 2a0eb0   13 years FrederikHeber FragmentationAction now works on selected atoms, split into molecules. …
analyzer.cpp 34.7 KB ​ 8b58ac   13 years FrederikHeber KeySetsContainer::ParseKeySets() may now parse arbitrary files. - …
AdaptivityMap.hpp 1.1 KB ​ e71325   13 years FrederikHeber FIX: All functions in Fragmentation and related now use const string …
AdaptivityMap.cpp 9.0 KB ​ e71325   13 years FrederikHeber FIX: All functions in Fragmentation and related now use const string …
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