source: src/Fragmentation@ 72b6d7

Candidate_v1.7.0 stable
Name Size Rev Age Author Last Change
../
unittests 34af97   9 years FrederikHeber FIX: KeySetsContainer::insert(KeySetsContainer&) was not fully …
Summation 0c8989   4 years frederik.heber Enhanced assert message for IndexedVectors.
Homology c4afdf3   4 years frederik.heber Extended BindingModel by comparators. - this allows placing them in …
Exporters 6294b6   3 months frederik.heber MPQCJob mutes output on verbosity level 0 and unmutes else. - we …
Evaluation 999eaf   5 years frederik.heber Added EvaluateStabilityAction to estimate a molecule's stability. - …
Automation ae9ad6   3 months frederik.heber Removes check in FragmentationAutomation's ReceiveResults. - we can …
UniqueFragments.hpp 849 bytes ​ aa91de0   9 years frederik.heber FIX: size_t definition missing and other fixes. - cstddef defines …
UniqueFragments.cpp 3.2 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
SortIndex.hpp 513 bytes ​ b4f72c   13 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
SortIndex.cpp 1.3 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
PowerSetGenerator.hpp 1.9 KB ​ a1d035   13 years FrederikHeber Converted TouchedList from int* to std::vector<int> in …
PowerSetGenerator.cpp 14.6 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
parseKeySetFile.hpp 713 bytes ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
parseKeySetFile.cpp 2.1 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MoleculeMask.hpp 441 bytes ​ f96874   13 years FrederikHeber AtomMask is now a set, inherited into own class. - this is …
MatrixContainer.hpp 2.9 KB ​ 184d89   9 years frederik.heber FIX: MatrixContainer's serialize() was broken because default cstor …
MatrixContainer.cpp 20.4 KB ​ 0f9eb0   5 years frederik.heber Modified fstream checks to good() or eof(). - not using != or == NULL.
Mask.hpp 2.1 KB ​ 87d6bd   13 years FrederikHeber FIX: Fixing several clang errors such that we may safely use the …
Makefile.am 6.4 KB ​ 999eaf   5 years frederik.heber Added EvaluateStabilityAction to estimate a molecule's stability. - …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   13 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
KeySetsContainer.cpp 8.8 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
KeySet.hpp 886 bytes ​ dde50d   9 years frederik.heber FIX: boost::serialization 1.58 introduced changes which breaks …
KeySet.cpp 2.9 KB ​ 9eb71b3   9 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 …
Interfragmenter.cpp 9.4 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
HydrogenSaturation_enum.hpp 739 bytes ​ 9291d04   13 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
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 ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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 ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Graph.hpp 1.0 KB ​ 0331ee   12 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
Graph.cpp 8.9 KB ​ 0f9eb0   5 years frederik.heber Modified fstream checks to good() or eof(). - not using != or == NULL.
fragmentation_helpers.hpp 871 bytes ​ d760bb   13 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
fragmentation_helpers.cpp 4.9 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Fragmentation.hpp 2.3 KB ​ 0f5956   9 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
Fragmentation.cpp 25.8 KB ​ 7e4d0a6   8 years frederik.heber FIX: Fragmentation does no longer use getTrueFather(). - in a very …
ForceMatrix.hpp 724 bytes ​ 4f44ae   13 years FrederikHeber Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
ForceMatrix.cpp 6.6 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
EnergyMatrix.hpp 696 bytes ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
EnergyMatrix.cpp 5.0 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
EdgesPerFragment.hpp 700 bytes ​ 041a79   9 years FrederikHeber Added definition for a set of edges in namespace FragmentEdges.
defs.hpp 1.0 KB ​ d67e6c   12 years FrederikHeber FIX: Changed inclusion guards of Fragmentation/defs.hpp to allow for …
BondsPerShortestPath.hpp 1.2 KB ​ 9291d04   13 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
BondsPerShortestPath.cpp 8.6 KB ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
AtomMask.hpp 624 bytes ​ 2a0eb0   13 years FrederikHeber FragmentationAction now works on selected atoms, split into molecules. …
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 ​ 9eb71b3   9 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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