source: src/Actions/PotentialAction@ fa2c89

FitPartialCharges_GlobalError
Name Size Rev Age Author Last Change
../
SavePotentialsAction.hpp 370 bytes ​ 0ea063   11 years FrederikHeber Extracted SavePotentialsAction. - PotentialTrainer::StorePotentials …
SavePotentialsAction.def 1.2 KB ​ 0ea063   11 years FrederikHeber Extracted SavePotentialsAction. - PotentialTrainer::StorePotentials …
SavePotentialsAction.cpp 3.1 KB ​ fde8e7   10 years FrederikHeber Refactored PotentialSerializer and -Deserializer into more general …
SaveParticleParametersAction.hpp 410 bytes ​ 2082637   10 years FrederikHeber Added Parse- and SaveParticleParametersAction to parse/save …
SaveParticleParametersAction.def 1.3 KB ​ 2082637   10 years FrederikHeber Added Parse- and SaveParticleParametersAction to parse/save …
SaveParticleParametersAction.cpp 3.2 KB ​ 2082637   10 years FrederikHeber Added Parse- and SaveParticleParametersAction to parse/save …
SaveHomologiesAction.hpp 370 bytes ​ f5724f   12 years FrederikHeber Moved all FragmentationActions related to potentials into own menu and …
SaveHomologiesAction.def 1.2 KB ​ f5724f   12 years FrederikHeber Moved all FragmentationActions related to potentials into own menu and …
SaveHomologiesAction.cpp 3.2 KB ​ 26b4d62   12 years FrederikHeber All Actions now give correct failure status via STATUS() macro.
SaveAtomFragmentsAction.hpp 385 bytes ​ 78202b   10 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
SaveAtomFragmentsAction.def 1.3 KB ​ 78202b   10 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
SaveAtomFragmentsAction.cpp 3.3 KB ​ 78202b   10 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
ParsePotentialsAction.hpp 375 bytes ​ f1eabd   11 years FrederikHeber Extracted ParsePotentialsAction from FitCompoundPotentialAction.
ParsePotentialsAction.def 1.3 KB ​ f1eabd   11 years FrederikHeber Extracted ParsePotentialsAction from FitCompoundPotentialAction.
ParsePotentialsAction.cpp 3.9 KB ​ fde8e7   10 years FrederikHeber Refactored PotentialSerializer and -Deserializer into more general …
ParseParticleParametersAction.hpp 415 bytes ​ 2082637   10 years FrederikHeber Added Parse- and SaveParticleParametersAction to parse/save …
ParseParticleParametersAction.def 1.4 KB ​ 2082637   10 years FrederikHeber Added Parse- and SaveParticleParametersAction to parse/save …
ParseParticleParametersAction.cpp 3.0 KB ​ d7bb964   10 years FrederikHeber ParseParticleParametersAction now uses TremoloPotentialFileParser. - …
ParseHomologiesAction.hpp 375 bytes ​ f5724f   12 years FrederikHeber Moved all FragmentationActions related to potentials into own menu and …
ParseHomologiesAction.def 1.2 KB ​ f5724f   12 years FrederikHeber Moved all FragmentationActions related to potentials into own menu and …
ParseHomologiesAction.cpp 3.7 KB ​ 276e2f   10 years FrederikHeber ParseHomologiesAction prints parsed homologies on larger verbosity setting.
ParseAtomFragmentsAction.hpp 390 bytes ​ 78202b   10 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
ParseAtomFragmentsAction.def 1.2 KB ​ 78202b   10 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
ParseAtomFragmentsAction.cpp 4.0 KB ​ 78202b   10 years FrederikHeber Adding potential action to parse and save atom fragment associations. …
FitPotentialAction.hpp 360 bytes ​ f5724f   12 years FrederikHeber Moved all FragmentationActions related to potentials into own menu and …
FitPotentialAction.def 2.6 KB ​ b40690   10 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
FitPotentialAction.cpp 5.6 KB ​ 95304c   9 years FrederikHeber REFACTOR: Extracted registerPotentialIfNotPresent out of …
FitPartialChargesAction.hpp 388 bytes ​ 50d49d   10 years FrederikHeber FIX: Renamed FitParticleCharges -> FitPartialCharges. - fitting …
FitPartialChargesAction.def 1.6 KB ​ d8ed62   10 years FrederikHeber Rewrote FitPartialChargesAction to fit charges to currently selected …
FitPartialChargesAction.cpp 28.1 KB ​ 2f9faf   9 years FrederikHeber Added FitFragmentPartialChargesAction that fits partial charges to …
FitFragmentPartialChargesAction.hpp 428 bytes ​ 2f9faf   9 years FrederikHeber Added FitFragmentPartialChargesAction that fits partial charges to …
FitFragmentPartialChargesAction.def 1.7 KB ​ 2f9faf   9 years FrederikHeber Added FitFragmentPartialChargesAction that fits partial charges to …
FitFragmentPartialChargesAction.cpp 30.2 KB ​ fa2c89   9 years FrederikHeber Added calculation of l2 error of fitted charges against each …
FitCompoundPotentialAction.hpp 400 bytes ​ 98d166   11 years FrederikHeber Split FitPotentialAction into two actions. - FitPotentialAction fits …
FitCompoundPotentialAction.def 2.3 KB ​ b40690   10 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
FitCompoundPotentialAction.cpp 4.3 KB ​ c6f2c5   9 years FrederikHeber FitCompoundPotentialAction checks whether potentials are registered yet.
  • Property mode set to 040000
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