source: src/Fragmentation@ 0d4daf

Name Size Rev Age Author Last Change
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Automation a61dbb   11 years FrederikHeber In CommandLineUI actions are skipped after failing action. - …
Exporters 0d4daf   11 years FrederikHeber Moved all code from header of SphericalPointDistribution into cpp module.
Homology ae68b5   11 years FrederikHeber Fixed some boost serialization static warnings.
Summation 18ed8c   11 years FrederikHeber All HAVE_VMG also check for HAVE_JOBMARKET. - right now VMG is not …
unittests fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
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   13 years FrederikHeber FIX: All functions in Fragmentation and related now use const string …
AtomMask.hpp 624 bytes ​ 2a0eb0   13 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   13 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
defs.hpp 1.0 KB ​ d67e6c   12 years FrederikHeber FIX: Changed inclusion guards of Fragmentation/defs.hpp to allow for …
EnergyMatrix.cpp 5.0 KB ​ 76096d   12 years FrederikHeber FIX: Several fixes found through CppCheck. - strncpy does not always …
EnergyMatrix.hpp 696 bytes ​ a9b86d   14 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 25.6 KB ​ caece4   11 years FrederikHeber Enhanced documentation significantly. - went through all of the …
Fragmentation.hpp 2.3 KB ​ fe0cb8   12 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   13 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
Graph.cpp 8.8 KB ​ bfbd4a   13 years FrederikHeber Storing KeySet file with global ids now. - We now parse in key set …
Graph.hpp 1.0 KB ​ 0331ee   12 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
helpers.cpp 3.1 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
helpers.hpp 639 bytes ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
HessianMatrix.cpp 12.6 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
HessianMatrix.hpp 885 bytes ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
HydrogenSaturation_enum.hpp 739 bytes ​ 9291d04   13 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
Interfragmenter.cpp 6.9 KB ​ 0331ee   12 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
Interfragmenter.hpp 1.8 KB ​ 0331ee   12 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
KeySet.cpp 2.9 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
KeySet.hpp 428 bytes ​ 75363b   14 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 6.2 KB ​ 0d4daf   11 years FrederikHeber Moved all code from header of SphericalPointDistribution into cpp module.
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   13 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   13 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 ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
PowerSetGenerator.hpp 1.9 KB ​ a1d035   12 years FrederikHeber Converted TouchedList from int* to std::vector<int> in …
SortIndex.cpp 1.3 KB ​ b4f72c   13 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
SortIndex.hpp 513 bytes ​ b4f72c   13 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
UniqueFragments.cpp 3.2 KB ​ d760bb   13 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
UniqueFragments.hpp 830 bytes ​ d760bb   13 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
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