source: src/Fragmentation@ cdac1d

SaturateAtoms_singleDegree
Name Size Rev Age Author Last Change
../
Automation 4f42c9   9 years FrederikHeber VMGFragmentController uses atom's particlename to get associated …
Exporters cdac1d   9 years FrederikHeber Extended SaturateAction to be able to deal with bonded atoms. - …
Homology 4fa333   9 years FrederikHeber FIX: AtomFragmentsMap::clear() did not clear fullkeysets.
Summation f83e26   9 years FrederikHeber FIX: FragmentationResultContainer did not clear cycles on clear().
unittests 34af97   9 years FrederikHeber FIX: KeySetsContainer::insert(KeySetsContainer&) was not fully …
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   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 ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
BondsPerShortestPath.hpp 1.2 KB ​ 9291d04   12 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   13 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 25.9 KB ​ 61fc12   9 years FrederikHeber FIX: FragmentBOSSANOVA got full molecule as restricted keyset. - …
Fragmentation.hpp 2.3 KB ​ 0f5956   9 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
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   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
Graph.cpp 8.9 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
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   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 …
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 …
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 ​ d410e25   9 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
Interfragmenter.hpp 3.5 KB ​ d410e25   9 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
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 …
KeySet.hpp 752 bytes ​ 78202b   9 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
KeySetsContainer.cpp 8.8 KB ​ 34af97   9 years FrederikHeber FIX: KeySetsContainer::insert(KeySetsContainer&) was not fully …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
Makefile.am 6.2 KB ​ d9dbef   9 years FrederikHeber Added another ExportGraph for obtaining AtomFragmentsMap's …
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   12 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   12 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 ​ e23fec   10 years FrederikHeber Renamed Bond::Contains to Bond::ContainsNr() and added ::ContainsId(). …
PowerSetGenerator.hpp 1.9 KB ​ a1d035   12 years FrederikHeber Converted TouchedList from int* to std::vector<int> in …
SortIndex.cpp 1.3 KB ​ b4f72c   12 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
SortIndex.hpp 513 bytes ​ b4f72c   12 years FrederikHeber ExportGraph_ToFiles now does not require molecule reference anymore. …
UniqueFragments.cpp 3.2 KB ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
UniqueFragments.hpp 830 bytes ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
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