source: src/Fragmentation@ 440ac3

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests 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 PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
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Automation 9445081   8 years FrederikHeber FragmentJobQueue additionally stores the bond graph as an edge set per …
Exporters 4ecb2d   8 years FrederikHeber Moved LinearAlgebra sub-package into ThirdParty folder. - needed to …
Homology cb98f1   8 years FrederikHeber FIX: One Definition Rule violation by mpqc. - mpqc.cc implements …
Summation 53ef0d4   8 years FrederikHeber FIX: Missing CodePatterns_LDFLAGS or AM_LDFLAGS or missing boost …
unittests 34af97   8 years FrederikHeber FIX: KeySetsContainer::insert(KeySetsContainer&) was not fully …
AdaptivityMap.cpp 9.0 KB ​ a1c8fa   8 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
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 …
EdgesPerFragment.hpp 700 bytes ​ 041a79   8 years FrederikHeber Added definition for a set of edges in namespace FragmentEdges.
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 26.0 KB ​ a1c8fa   8 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
Fragmentation.hpp 2.3 KB ​ 0f5956   8 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
fragmentation_helpers.cpp 4.8 KB ​ a1c8fa   8 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
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 9.4 KB ​ d410e25   9 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
Interfragmenter.hpp 3.5 KB ​ d410e25   9 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
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 752 bytes ​ 78202b   9 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
KeySetsContainer.cpp 8.8 KB ​ 34af97   8 years FrederikHeber FIX: KeySetsContainer::insert(KeySetsContainer&) was not fully …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
Makefile.am 6.3 KB ​ 53ef0d4   8 years FrederikHeber FIX: Missing CodePatterns_LDFLAGS or AM_LDFLAGS or missing boost …
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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