atomicrex  0.1
An advanced atomistic model building tool
atomicrex::FitJob Member List

This is the complete list of members for atomicrex::FitJob, including all inherited members.

AccurateEnergies enum valueatomicrex::FitJob
addAtomType(const FPString &name, double mass=0.0, int atomicNumber=0)atomicrex::FitJobinline
addReferencedStructure(AtomicStructure *structure)atomicrex::FitJob
addUnreferencedStructure(AtomicStructure *structure)atomicrex::FitJobinline
AtomicStructure (defined in atomicrex::FitJob)atomicrex::FitJobfriend
atomTypeAtomicNumber(int i) constatomicrex::FitJobinline
atomTypeIndex(const FPString &s) constatomicrex::FitJobinline
atomTypeMass(int i) constatomicrex::FitJobinline
atomTypeName(int i) constatomicrex::FitJobinline
Balanced enum valueatomicrex::FitJob
calculateResidual(FitProperty::ResidualNorm norm=FitProperty::UserDefined)atomicrex::FitJob
derivedProperties()atomicrex::FitJobinline
DerivedProperty (defined in atomicrex::FitJob)atomicrex::FitJobfriend
FitGroup (defined in atomicrex::FitJob)atomicrex::FitJobfriend
FitJob()atomicrex::FitJob
fitMinimizer()atomicrex::FitJobinline
fitProperties()atomicrex::FitJobinline
fittingEnabled() constatomicrex::FitJobinline
getAtomicStructure(const FPString &id)atomicrex::FitJob
getDefaultPropertyTolerance(FitProperty *property)atomicrex::FitJob
getDerivedProperty(const FPString &id)atomicrex::FitJob
getScalarFitProperty(const FPString &id)atomicrex::FitJob
lookupDeformation(const FPString &deformationId) constatomicrex::FitJobinline
maximumCutoff() constatomicrex::FitJobinline
name() constatomicrex::FitJobinline
numActiveDOF() constatomicrex::FitJobinline
numAtomTypes() constatomicrex::FitJobinline
packDOF(double *destination)atomicrex::FitJob
packDOF(std::vector< double > &destination)atomicrex::FitJobinline
parse(const FPString &file)atomicrex::FitJob
parseAtomTypeAttribute(XML::Element element, const char *attributeName)atomicrex::FitJob
parseAtomTypeElement(XML::Element element, const char *elementName)atomicrex::FitJob
parseAtomTypesAttribute(XML::Element element, const char *attributeName)atomicrex::FitJob
parseScalarFitPropertyAttribute(XML::Element element, const char *attributeName)atomicrex::FitJob
performFitting()atomicrex::FitJob
potentials() constatomicrex::FitJobinline
potentialValidationEnabled() constatomicrex::FitJobinline
prepareFitting()atomicrex::FitJob
printFittingProperties()atomicrex::FitJob
printPotentialDOFList(bool printFullDOFList)atomicrex::FitJob
referencedStructures() constatomicrex::FitJobinline
rootGroup()atomicrex::FitJobinline
structures() constatomicrex::FitJobinline
TolerancePreset enum nameatomicrex::FitJob
Uniform enum valueatomicrex::FitJob
unpackDOF(const double *source)atomicrex::FitJob
unpackDOF(const std::vector< double > &source)atomicrex::FitJobinline
unreferencedStructures() constatomicrex::FitJobinline
validatePotentials()atomicrex::FitJob
~FitJob()atomicrex::FitJob
Generated on Sat May 13 2017 13:52:51 for atomicrex by   doxygen 1.8.13