source: src/Fragmentation@ 11cc05

Name Size Rev Age Author Last Change
../
unittests fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Summation 18ed8c   11 years FrederikHeber All HAVE_VMG also check for HAVE_JOBMARKET. - right now VMG is not …
Homology ae68b5   11 years FrederikHeber Fixed some boost serialization static warnings.
Exporters 11cc05   11 years FrederikHeber Added unit tests for SphericalPointDistribution.
Automation a61dbb   11 years FrederikHeber In CommandLineUI actions are skipped after failing action. - …
UniqueFragments.hpp 830 bytes ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
UniqueFragments.cpp 3.2 KB ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
SortIndex.hpp 513 bytes ​ b4f72c   12 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
SortIndex.cpp 1.3 KB ​ b4f72c   12 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
PowerSetGenerator.hpp 1.9 KB ​ a1d035   12 years FrederikHeber Converted TouchedList from int* to std::vector<int> in …
PowerSetGenerator.cpp 14.6 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 …
parseKeySetFile.cpp 2.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MoleculeMask.hpp 441 bytes ​ f96874   12 years FrederikHeber AtomMask is now a set, inherited into own class. - this is …
MatrixContainer.hpp 2.3 KB ​ a2d653   13 years FrederikHeber Added MatrixContainer::AddMatrix() which takes of the functionality of …
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 …
Mask.hpp 2.1 KB ​ 87d6bd   12 years FrederikHeber FIX: Fixing several clang errors such that we may safely use the …
Makefile.am 6.0 KB ​ 97d6ab   11 years FrederikHeber Added SphericalPointDistribution for points on spherical surface …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
KeySetsContainer.cpp 7.7 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
KeySet.hpp 428 bytes ​ 75363b   13 years FrederikHeber Extracted functions from fragmentation_helpers and placed them in …
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 …
Interfragmenter.hpp 1.8 KB ​ 0331ee   12 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
Interfragmenter.cpp 6.9 KB ​ 0331ee   12 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
HydrogenSaturation_enum.hpp 739 bytes ​ 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
HessianMatrix.hpp 885 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 …
helpers.hpp 639 bytes ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
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 …
Graph.hpp 1.0 KB ​ 0331ee   12 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
Graph.cpp 8.8 KB ​ bfbd4a   12 years FrederikHeber Storing KeySet file with global ids now. - We now parse in key set …
fragmentation_helpers.hpp 871 bytes ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
fragmentation_helpers.cpp 4.9 KB ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
Fragmentation.hpp 2.3 KB ​ fe0cb8   11 years FrederikHeber Added option DoCyclesFull to FragmentationAction. - FIX: …
Fragmentation.cpp 25.6 KB ​ caece4   11 years FrederikHeber Enhanced documentation significantly. - went through all of the …
ForceMatrix.hpp 724 bytes ​ 4f44ae   12 years FrederikHeber Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
ForceMatrix.cpp 6.6 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
EnergyMatrix.hpp 696 bytes ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
EnergyMatrix.cpp 5.0 KB ​ 76096d   12 years FrederikHeber FIX: Several fixes found through CppCheck. - strncpy does not always …
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   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
BondsPerShortestPath.cpp 8.6 KB ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
AtomMask.hpp 624 bytes ​ 2a0eb0   12 years FrederikHeber FragmentationAction now works on selected atoms, split into molecules. …
AdaptivityMap.hpp 1.1 KB ​ e71325   12 years FrederikHeber FIX: All functions in Fragmentation and related now use const string …
AdaptivityMap.cpp 9.0 KB ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
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