source: src/Fragmentation@ d93d2c

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 17e4fd   9 years FrederikHeber Added new option DoSmearElectronicCharges to …
Exporters 6c30ab   9 years FrederikHeber Assertion in SaturateBond now states element.
Homology f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Summation ff347f   9 years FrederikHeber Added gathering of full and longrange forces into extra file. - added …
unittests 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
AdaptivityMap.cpp 9.0 KB ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
AdaptivityMap.hpp 1.1 KB ​ e71325   12 years FrederikHeber FIX: All functions in Fragmentation and related now use const string …
AtomMask.hpp 624 bytes ​ 2a0eb0   12 years FrederikHeber FragmentationAction now works on selected atoms, split into molecules. …
BondsPerShortestPath.cpp 8.6 KB ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
BondsPerShortestPath.hpp 1.2 KB ​ 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
defs.hpp 1.0 KB ​ d67e6c   11 years FrederikHeber FIX: Changed inclusion guards of Fragmentation/defs.hpp to allow for …
EnergyMatrix.cpp 5.0 KB ​ 76096d   11 years FrederikHeber FIX: Several fixes found through CppCheck. - strncpy does not always …
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 ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
ForceMatrix.hpp 724 bytes ​ 4f44ae   12 years FrederikHeber Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
Fragmentation.cpp 25.9 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Fragmentation.hpp 2.3 KB ​ fe0cb8   11 years FrederikHeber Added option DoCyclesFull to FragmentationAction. - FIX: …
fragmentation_helpers.cpp 4.9 KB ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
fragmentation_helpers.hpp 871 bytes ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
Graph.cpp 8.9 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Graph.hpp 1.0 KB ​ 0331ee   11 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
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 …
Interfragmenter.cpp 10.4 KB ​ 17e4fd   9 years FrederikHeber Added new option DoSmearElectronicCharges to …
Interfragmenter.hpp 4.4 KB ​ cee9e8   9 years FrederikHeber Added Interfragmenter::findLargestCutoff() to find largest Rcut not …
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 7.7 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
Makefile.am 6.0 KB ​ c20839   9 years FrederikHeber FIX: Shared libraries's Makefile.am rules are now consistent. - …
Mask.hpp 2.1 KB ​ 87d6bd   12 years FrederikHeber FIX: Fixing several clang errors such that we may safely use the …
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   12 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 2.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
parseKeySetFile.hpp 713 bytes ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
PowerSetGenerator.cpp 14.6 KB ​ e23fec   10 years FrederikHeber Renamed Bond::Contains to Bond::ContainsNr() and added ::ContainsId(). …
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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