source: src/Fragmentation@ ca4584

FragmentMolecule_checks_bonddegrees Gui_Fixes
Name Size Rev Age Author Last Change
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Automation 4f42c9   10 years FrederikHeber VMGFragmentController uses atom's particlename to get associated …
Exporters e3d0fe   9 years FrederikHeber DROPME: Added verbosity to SaturatedFragment.
Homology 70aeed   10 years FrederikHeber Added additional "force" keysets to AtomFragmentsMap.
Summation 8eafd6   10 years FrederikHeber Fixed typo in PartialNucleiChargeFitter.
unittests 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
AdaptivityMap.cpp 9.0 KB ​ a2a2f7   12 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   12 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   13 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
ForceMatrix.hpp 724 bytes ​ 4f44ae   13 years FrederikHeber Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
Fragmentation.cpp 26.0 KB ​ 56c55f3   9 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
Fragmentation.hpp 2.3 KB ​ 56c55f3   9 years FrederikHeber Added "parse-state-files" option to fragment-molecule which is off by …
fragmentation_helpers.cpp 4.9 KB ​ a2a2f7   12 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 8.9 KB ​ f01769   11 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   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 9.4 KB ​ d410e25   10 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
Interfragmenter.hpp 3.5 KB ​ d410e25   10 years FrederikHeber Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do …
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 752 bytes ​ 78202b   10 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
KeySetsContainer.cpp 7.7 KB ​ 5aaa43   13 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
KeySetsContainer.hpp 1.4 KB ​ ac9ca4   13 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
Makefile.am 6.2 KB ​ d9dbef   10 years FrederikHeber Added another ExportGraph for obtaining AtomFragmentsMap's …
Mask.hpp 2.1 KB ​ 87d6bd   13 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   14 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   13 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
parseKeySetFile.hpp 713 bytes ​ fbf143   13 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
PowerSetGenerator.cpp 14.6 KB ​ e23fec   11 years FrederikHeber Renamed Bond::Contains to Bond::ContainsNr() and added ::ContainsId(). …
PowerSetGenerator.hpp 1.9 KB ​ a1d035   13 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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