source: src/Fragmentation@ ff4fff9

CombiningParticlePotentialParsing
Name Size Rev Age Author Last Change
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unittests 748fc7   12 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Summation 8eafd6   10 years FrederikHeber Fixed typo in PartialNucleiChargeFitter.
Homology 70aeed   10 years FrederikHeber Added additional "force" keysets to AtomFragmentsMap.
Exporters d9dbef   10 years FrederikHeber Added another ExportGraph for obtaining AtomFragmentsMap's …
Automation 4f42c9   10 years FrederikHeber VMGFragmentController uses atom's particlename to get associated …
UniqueFragments.hpp 830 bytes ​ d760bb   13 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
UniqueFragments.cpp 3.2 KB ​ d760bb   13 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
SortIndex.hpp 513 bytes ​ b4f72c   13 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
SortIndex.cpp 1.3 KB ​ b4f72c   13 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
PowerSetGenerator.hpp 1.9 KB ​ a1d035   13 years FrederikHeber Converted TouchedList from int* to std::vector<int> in …
PowerSetGenerator.cpp 14.6 KB ​ e23fec   11 years FrederikHeber Renamed Bond::Contains to Bond::ContainsNr() and added ::ContainsId(). …
parseKeySetFile.hpp 713 bytes ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
parseKeySetFile.cpp 2.1 KB ​ 5aaa43   13 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MoleculeMask.hpp 441 bytes ​ f96874   13 years FrederikHeber AtomMask is now a set, inherited into own class. - this is …
MatrixContainer.hpp 2.3 KB ​ a2d653   14 years FrederikHeber Added MatrixContainer::AddMatrix() which takes of the functionality of …
MatrixContainer.cpp 20.2 KB ​ 94d5ac6   14 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Mask.hpp 2.1 KB ​ 87d6bd   13 years FrederikHeber FIX: Fixing several clang errors such that we may safely use the …
Makefile.am 6.2 KB ​ d9dbef   10 years FrederikHeber Added another ExportGraph for obtaining AtomFragmentsMap's …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   13 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
KeySetsContainer.cpp 7.7 KB ​ 5aaa43   13 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
KeySet.hpp 752 bytes ​ 78202b   10 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
KeySet.cpp 2.9 KB ​ 94d5ac6   14 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Interfragmenter.hpp 3.5 KB ​ d410e25   10 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
Interfragmenter.cpp 9.4 KB ​ d410e25   10 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
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 ​ 94d5ac6   14 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 …
helpers.cpp 3.1 KB ​ 94d5ac6   14 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Graph.hpp 1.0 KB ​ 0331ee   13 years FrederikHeber Added functor to add non-bonded union of fragments. - this is done by …
Graph.cpp 8.9 KB ​ f01769   11 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
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 ​ a2a2f7   12 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
Fragmentation.hpp 2.3 KB ​ fe0cb8   12 years FrederikHeber Added option DoCyclesFull to FragmentationAction. - FIX: …
Fragmentation.cpp 25.9 KB ​ df5b8c   10 years FrederikHeber Replaced MoleculeListClass in ExportGraph by vector of molecules. - …
ForceMatrix.hpp 724 bytes ​ 4f44ae   13 years FrederikHeber Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
ForceMatrix.cpp 6.6 KB ​ 5aaa43   13 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
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 ​ 76096d   13 years FrederikHeber FIX: Several fixes found through CppCheck. - strncpy does not always …
defs.hpp 1.0 KB ​ d67e6c   13 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 ​ a2a2f7   12 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
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 ​ a2a2f7   12 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
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