source: src/Actions/FragmentationAction@ 9cf1e2

Add_FitFragmentPartialChargesAction Fix_ChargeSampling_PBC Fix_FitPartialCharges
Name Size Rev Age Author Last Change
../
StructuralOptimizationAction.hpp 420 bytes ​ e5f61ba   11 years FrederikHeber Added MakroAction StructureOptimizationAction. - performs similarly …
StructuralOptimizationAction.def 1.5 KB ​ 553c54   11 years FrederikHeber Added option keep-bondgraph to MolecularDynamicsAction and …
StructuralOptimizationAction.cpp 5.0 KB ​ 4d1aef   9 years FrederikHeber Added single action to step backward and forward through time. - …
StoreSaturatedFragmentAction.hpp 410 bytes ​ 5589e7e   12 years FrederikHeber Added StoreSaturatedFragmentAction to save a set of atoms satured with …
StoreSaturatedFragmentAction.def 1.7 KB ​ ac9ca4   12 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
StoreSaturatedFragmentAction.cpp 3.4 KB ​ 98a293b   11 years FrederikHeber SaturatedFragment can deal with a global saturation position map. - …
SaveFragmentResultsAction.hpp 395 bytes ​ 73a5f7   9 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
SaveFragmentResultsAction.def 1.3 KB ​ 73a5f7   9 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
SaveFragmentResultsAction.cpp 3.6 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: …
ParseFragmentResultsAction.def 1.3 KB ​ 73a5f7   9 years FrederikHeber Added parsing and saving of fragment results container state. - TEST: …
ParseFragmentResultsAction.cpp 5.5 KB ​ 72b467   9 years FrederikHeber ParseFragmentResultsAction warns when parsing container with grids and …
ParseFragmentJobsAction.hpp 385 bytes ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentJobsAction.def 1.8 KB ​ bae7bc   12 years FrederikHeber Outsourced parsing of fragment files into ParseFragmentJobsAction from …
ParseFragmentJobsAction.cpp 2.8 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
MolecularDynamicsAction.hpp 395 bytes ​ f47e00b   11 years FrederikHeber FIX: SubgraphDissectionAction is now a MakroAction, fixed …
MolecularDynamicsAction.def 1.5 KB ​ 553c54   11 years FrederikHeber Added option keep-bondgraph to MolecularDynamicsAction and …
MolecularDynamicsAction.cpp 5.0 KB ​ 4d1aef   9 years FrederikHeber Added single action to step backward and forward through time. - …
FragmentationAutomationAction.hpp 416 bytes ​ c09f94   11 years FrederikHeber Transformed FragmentationAutomationAction into a Process. - Removed …
FragmentationAutomationAction.def 3.2 KB ​ 703369   9 years FrederikHeber FIX: FragmentationAutomation limited nfc to 20 and grid to 10 …
FragmentationAutomationAction.cpp 20.7 KB ​ 25f5b66   9 years FrederikHeber WARNINGFIX: Commented-out unused …
FragmentationAction.hpp 364 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FragmentationAction.def 3.0 KB ​ 4a3df8   9 years FrederikHeber Fragmentation.. and ..AutomationAction accept a desired maximum …
FragmentationAction.cpp 19.1 KB ​ 89c71f   9 years FrederikHeber FragmentationAction does not give error on adjacencyfile when not …
ClearFragmentationResultsAction.hpp 425 bytes ​ 16893f   12 years FrederikHeber Added ClearFragmentationResultsAction. - As we retain summed results …
ClearFragmentationResultsAction.def 981 bytes ​ 95cfac   11 years FrederikHeber Added FileSuffixValidator to all Actions where missing but …
ClearFragmentationResultsAction.cpp 2.3 KB ​ 26b4d62   11 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
AnalyseFragmentationResultsAction.hpp 434 bytes ​ a3427f   12 years FrederikHeber Split FragmentationAutomationAction into calculation and analysis. - …
AnalyseFragmentationResultsAction.def 1.5 KB ​ d20335   9 years FrederikHeber Removed parsing and saving of fragment results in …
AnalyseFragmentationResultsAction.cpp 31.1 KB ​ bd8b57   9 years FrederikHeber Extracted IndexedValue from IndexedVectors. - we may now sum up …
  • Property mode set to 040000
Note: See TracBrowser for help on using the repository browser.