Scine::SwooseUtilities::SettingsPopulator Class Reference

Class with only static functions to populate settings. More...

#include <SettingsPopulator.h>

Collaboration diagram for Scine::SwooseUtilities::SettingsPopulator:

Public Member Functions
	SettingsPopulator ()=delete
	Deleted constructor.

Static Public Member Functions
static void	addSfamAtomTypeLevel (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addPrintContributionsMolecularMechanicsOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addOnlyCalculateBondedContribution (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addParameterAndConnectivityFile (Utils::UniversalSettings::DescriptorCollection &settings, bool setEmptyDefault=true)
static void	addDetectBondsWithCovalentRadiiOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addNonCovalentCutoffRadius (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addHydrogenBondCorrection (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addApplyCutoffDuringInitializationOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addGaffAtomicChargesFile (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addGaffAtomTypesFile (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addQmAtomsOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addElectrostaticEmbeddingOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addQmRegionXyzFileOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addIgnoreQmOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addOptimizeLinksOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addSilenceOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addChargeRedistributionOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addReducedQmMmEnergyOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addBondOrderThreshold (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addConnectivityRefinementOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addExistingParameterFile (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addConstrainMMParametersOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addOptimizeImproperDihedralForceConstantsOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addGaussianMethodAndBasisSet (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addExternalProgramNProcs (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addBaseWorkingDirectory (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addNumberAtomsThreshold (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addSubsystemRadius (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addReferenceDataGenerationOptions (Utils::UniversalSettings::DescriptorCollection &settings, bool includeReadWriteMode=true)
static void	addDatabaseSettings (Utils::UniversalSettings::DescriptorCollection &settings, std::string defaultDatabaseName)
static void	addDatabaseSleepTime (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addAtomicInformationFile (Utils::UniversalSettings::DescriptorCollection &settings, bool setEmptyDefault=true)
static void	addUseGaussianOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addReferenceProgram (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addReferenceMethodAndBasisSet (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addIncreaseScfSafetyOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addEarlyTerminationOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addReuseDatabaseOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addTerminateAfterReferenceDataGenerationOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addUseCsvInputFormatOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addConvertToCm5Option (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addYamlSettingsForDirectMode (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addTitration (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addUseThermochemistryForTitration (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addTrainingDataDirectory (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addTitrationSiteFile (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addQmRegionCenterAtoms (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addInitialRadius (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addCuttingProbability (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addQmRegionSizesSettings (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addNumAttemptsPerRadiusOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addMaxNumRefModelsOption (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addTolerancesForQmRegionSelection (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addQmRegionSelectionRandomSeed (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addPerformSfamParametrizations (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addMethodFamily (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addProgram (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addPreparationDataDirectory (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addSolvation (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addPhValueOfSystem (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addNumberOfSolventShells (Utils::UniversalSettings::DescriptorCollection &settings)
static void	addChargedCandNTermini (Utils::UniversalSettings::DescriptorCollection &settings)

Detailed Description

Class with only static functions to populate settings.

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The documentation for this class was generated from the following file:

• src/Swoose/Swoose/Utilities/SettingsPopulator.h