source: src/Fragmentation@ e2925fd

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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Automation e2925fd   12 years FrederikHeber Split long-range calculations into two parts to overcome E-N-potential …
Exporters 1f693d   12 years FrederikHeber Wrapped Bond::BondDegree in getter. - This is preparatory for a new …
Homology fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Summation e2925fd   12 years FrederikHeber Split long-range calculations into two parts to overcome E-N-potential …
unittests fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
AdaptivityMap.cpp 9.0 KB ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
AdaptivityMap.hpp 1.1 KB ​ e71325   12 years FrederikHeber FIX: All functions in Fragmentation and related now use const string …
analyzer.cpp 34.7 KB ​ 8b58ac   12 years FrederikHeber KeySetsContainer::ParseKeySets() may now parse arbitrary files. - …
AtomMask.hpp 624 bytes ​ 2a0eb0   12 years FrederikHeber FragmentationAction now works on selected atoms, split into molecules. …
BondsPerShortestPath.cpp 8.5 KB ​ 8ac66b4   12 years FrederikHeber VERBOSE: Lots of changes to verbosity of fragmentation process.
BondsPerShortestPath.hpp 1.2 KB ​ 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
datacreator.cpp 36.5 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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 4.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
EnergyMatrix.hpp 696 bytes ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
ForceMatrix.cpp 6.6 KB ​ 4f44ae   12 years FrederikHeber Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
ForceMatrix.hpp 724 bytes ​ 4f44ae   12 years FrederikHeber Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
Fragmentation.cpp 23.7 KB ​ 8ac66b4   12 years FrederikHeber VERBOSE: Lots of changes to verbosity of fragmentation process.
Fragmentation.hpp 2.0 KB ​ 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
fragmentation_helpers.cpp 4.8 KB ​ 78ca37   12 years FrederikHeber FIX: printAtomMask() becomes very expensive for large molecules. - …
fragmentation_helpers.hpp 871 bytes ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
Graph.cpp 8.8 KB ​ bfbd4a   12 years FrederikHeber Storing KeySet file with global ids now. - We now parse in key set …
Graph.hpp 956 bytes ​ bfbd4a   12 years FrederikHeber Storing KeySet file with global ids now. - We now parse in key set …
helpers.cpp 3.1 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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 ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
HessianMatrix.hpp 885 bytes ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
HydrogenSaturation_enum.hpp 739 bytes ​ 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
joiner.cpp 12.5 KB ​ 8b58ac   12 years FrederikHeber KeySetsContainer::ParseKeySets() may now parse arbitrary files. - …
KeySet.cpp 2.9 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
KeySet.hpp 428 bytes ​ 75363b   13 years FrederikHeber Extracted functions from fragmentation_helpers and placed them in …
KeySetsContainer.cpp 7.6 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
Makefile.am 6.0 KB ​ 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
Mask.hpp 2.0 KB ​ ed9da4   12 years FrederikHeber Replaced OrderArray and MaxArray arrays in …
MatrixContainer.cpp 20.2 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MatrixContainer.hpp 2.3 KB ​ a2d653   13 years FrederikHeber Added MatrixContainer::AddMatrix() which takes of the functionality of …
MoleculeMask.hpp 441 bytes ​ f96874   12 years FrederikHeber AtomMask is now a set, inherited into own class. - this is …
parseKeySetFile.cpp 2.0 KB ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
parseKeySetFile.hpp 713 bytes ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
PowerSetGenerator.cpp 14.6 KB ​ a1d035   12 years FrederikHeber Converted TouchedList from int* to std::vector<int> in …
PowerSetGenerator.hpp 1.9 KB ​ a1d035   12 years FrederikHeber Converted TouchedList from int* to std::vector<int> in …
SortIndex.cpp 1.3 KB ​ b4f72c   12 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
SortIndex.hpp 513 bytes ​ b4f72c   12 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
UniqueFragments.cpp 3.2 KB ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
UniqueFragments.hpp 830 bytes ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
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