source: src/Actions/FragmentationAction

stable v1.7.0
Name Size Rev Age Author Last Change
../
AnalyseFragmentationResultsAction.cpp 32.2 KB ​ 564f17   4 years frederik.heber Extended HomologyContainer::value_t by fragment energy. - renamed …
AnalyseFragmentationResultsAction.def 1.5 KB ​ d203350   9 years FrederikHeber Removed parsing and saving of fragment results in …
AnalyseFragmentationResultsAction.hpp 434 bytes ​ a3427f   13 years FrederikHeber Split FragmentationAutomationAction into calculation and analysis. - …
ClearFragmentationResultsAction.cpp 2.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ClearFragmentationResultsAction.def 981 bytes ​ 95cfac   11 years FrederikHeber Added FileSuffixValidator to all Actions where missing but …
ClearFragmentationResultsAction.hpp 425 bytes ​ 16893f   12 years FrederikHeber Added ClearFragmentationResultsAction. - As we retain summed results …
ClearFragmentationStateAction.cpp 2.3 KB ​ addb51   5 years frederik.heber Add action to clear fragmentation state.
ClearFragmentationStateAction.def 999 bytes ​ addb51   5 years frederik.heber Add action to clear fragmentation state.
ClearFragmentationStateAction.hpp 415 bytes ​ addb51   5 years frederik.heber Add action to clear fragmentation state.
EvaluateStabilityAction.cpp 3.6 KB ​ 999eaf   4 years frederik.heber Added EvaluateStabilityAction to estimate a molecule's stability. - …
EvaluateStabilityAction.def 1.3 KB ​ 999eaf   4 years frederik.heber Added EvaluateStabilityAction to estimate a molecule's stability. - …
EvaluateStabilityAction.hpp 385 bytes ​ 999eaf   4 years frederik.heber Added EvaluateStabilityAction to estimate a molecule's stability. - …
FragmentationAction.cpp 19.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
FragmentationAction.def 3.0 KB ​ f4b6bc9   8 years frederik.heber Query::handle() no longer returns bool but has internal result flag. …
FragmentationAction.hpp 364 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FragmentationAutomationAction.cpp 21.2 KB ​ 6294b6   3 months frederik.heber MPQCJob mutes output on verbosity level 0 and unmutes else. - we …
FragmentationAutomationAction.def 3.2 KB ​ 4c6f0d   8 years frederik.heber FIX: server-port was invalid. - now, we use empty string as param …
FragmentationAutomationAction.hpp 416 bytes ​ c09f94   12 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
MolecularDynamicsAction.cpp 5.0 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MolecularDynamicsAction.def 1.5 KB ​ 553c54   11 years FrederikHeber Added option keep-bondgraph to MolecularDynamicsAction and …
MolecularDynamicsAction.hpp 395 bytes ​ f47e00b   12 years FrederikHeber FIX: SubgraphDissectionAction is now a MakroAction, fixed …
ParseFragmentJobsAction.cpp 2.8 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ParseFragmentJobsAction.def 1.8 KB ​ bae7bc   13 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentJobsAction.hpp 385 bytes ​ bae7bc   13 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentResultsAction.cpp 5.5 KB ​ d86d97   8 years frederik.heber FIX: FragmentResultsContainer is no longer purged during run. - so …
ParseFragmentResultsAction.def 1.3 KB ​ 73a5f7   9 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
ParseFragmentResultsAction.hpp 400 bytes ​ 73a5f7   9 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
SaveFragmentResultsAction.cpp 3.6 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
SaveFragmentResultsAction.def 1.3 KB ​ 73a5f7   9 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
SaveFragmentResultsAction.hpp 395 bytes ​ 73a5f7   9 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
StoreSaturatedFragmentAction.cpp 3.9 KB ​ 26062f   5 years frederik.heber StoreSaturatedFragmentAction may now export to FragmentQueue as well. …
StoreSaturatedFragmentAction.def 2.1 KB ​ 26062f   5 years frederik.heber StoreSaturatedFragmentAction may now export to FragmentQueue as well. …
StoreSaturatedFragmentAction.hpp 410 bytes ​ 5589e7e   13 years FrederikHeber Added StoreSaturatedFragmentAction to save a set of atoms satured with …
StructuralOptimizationAction.cpp 5.1 KB ​ efd020   8 years frederik.heber Readded step-world-time to StructuralOptimization. - adapted …
StructuralOptimizationAction.def 1.5 KB ​ 553c54   11 years FrederikHeber Added option keep-bondgraph to MolecularDynamicsAction and …
StructuralOptimizationAction.hpp 420 bytes ​ e5f61ba   11 years FrederikHeber Added MakroAction StructureOptimizationAction. - performs similarly …
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