source: src/Actions/FragmentationAction@ b10593

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision stable
Name Size Rev Age Author Last Change
../
AnalyseFragmentationResultsAction.cpp 31.9 KB ​ 9a4772   8 years frederik.heber AnalyseFragmentResults now always prints energy table, verbosity 1.
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 …
FragmentationAction.cpp 19.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
FragmentationAction.def 3.0 KB ​ 4a3df8   9 years FrederikHeber Fragmentation.. and ..AutomationAction accept a desired maximum …
FragmentationAction.hpp 364 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
FragmentationAutomationAction.cpp 20.9 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
FragmentationAutomationAction.def 3.2 KB ​ 703369   9 years FrederikHeber FIX: FragmentationAutomation limited nfc to 20 and grid to 10 …
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 ​ 557b39   8 years frederik.heber boost::serialization changed text output format. - needed to write …
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 3.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
StoreSaturatedFragmentAction.def 1.7 KB ​ ac9ca4   13 years FrederikHeber FragmentAction creates FragmentJobs if no output-types are given. - …
StoreSaturatedFragmentAction.hpp 410 bytes ​ 5589e7e   13 years FrederikHeber Added StoreSaturatedFragmentAction to save a set of atoms satured with …
StructuralOptimizationAction.cpp 5.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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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