source: src/Fragmentation@ 456f19

AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Name Size Rev Age Author Last Change
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Automation 456f19   7 years frederik.heber SpecificFragmentController checks whether there are still workers left …
Exporters 7294dc   8 years frederik.heber FIX: Fixing the use of the trajectories that were changed to maps. - …
Homology dde50d   8 years frederik.heber FIX: boost::serialization 1.58 introduced changes which breaks …
Summation dde50d   8 years frederik.heber FIX: boost::serialization 1.58 introduced changes which breaks …
unittests 34af97   8 years FrederikHeber FIX: KeySetsContainer::insert(KeySetsContainer&) was not fully …
AdaptivityMap.cpp 9.0 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ForceMatrix.hpp 724 bytes ​ 4f44ae   12 years FrederikHeber Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
Fragmentation.cpp 25.8 KB ​ 7e4d0a6   7 years frederik.heber FIX: Fragmentation does no longer use getTrueFather(). - in a very …
Fragmentation.hpp 2.3 KB ​ 0f5956   8 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
fragmentation_helpers.cpp 4.9 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
fragmentation_helpers.hpp 871 bytes ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
Graph.cpp 8.9 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Interfragmenter.hpp 3.5 KB ​ d410e25   9 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
KeySet.cpp 2.9 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
KeySet.hpp 886 bytes ​ dde50d   8 years frederik.heber FIX: boost::serialization 1.58 introduced changes which breaks …
KeySetsContainer.cpp 8.8 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
Makefile.am 6.3 KB ​ 0ee9cb3   8 years FrederikHeber FIX: Removed multiple instances of libmolecuilder_config.h in …
Mask.hpp 2.1 KB ​ 87d6bd   12 years FrederikHeber FIX: Fixing several clang errors such that we may safely use the …
MatrixContainer.cpp 20.4 KB ​ 184d89   8 years frederik.heber FIX: MatrixContainer's serialize() was broken because default cstor …
MatrixContainer.hpp 2.9 KB ​ 184d89   8 years frederik.heber FIX: MatrixContainer's serialize() was broken because default cstor …
MoleculeMask.hpp 441 bytes ​ f96874   12 years FrederikHeber AtomMask is now a set, inherited into own class. - this is …
parseKeySetFile.cpp 2.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
parseKeySetFile.hpp 713 bytes ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
PowerSetGenerator.cpp 14.6 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
PowerSetGenerator.hpp 1.9 KB ​ a1d035   12 years FrederikHeber Converted TouchedList from int* to std::vector<int> in …
SortIndex.cpp 1.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
SortIndex.hpp 513 bytes ​ b4f72c   12 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
UniqueFragments.cpp 3.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
UniqueFragments.hpp 849 bytes ​ aa91de0   8 years frederik.heber FIX: size_t definition missing and other fixes. - cstddef defines …
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