Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MolecularMechanics::SfamParameters Member List

This is the complete list of members for Scine::MolecularMechanics::SfamParameters, including all inherited members.

addAngle(AngleType angleType, AngleParameters angleParameters)Scine::MolecularMechanics::MMParametersvirtual
addBond(BondType bondType, BondParameters bondParameters)Scine::MolecularMechanics::MMParametersvirtual
addCharge(std::string atomType, double charge) (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
addDihedral(DihedralType dihedralType, DihedralParameters dihedralParameters) (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
addImproperDihedral(ImproperDihedralType improperDihedralType, ImproperDihedralParameters improperDihedralParameters) (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
angles_ (defined in Scine::MolecularMechanics::MMParameters)Scine::MolecularMechanics::MMParametersprotected
bonds_ (defined in Scine::MolecularMechanics::MMParameters)Scine::MolecularMechanics::MMParametersprotected
evaluateNumDistinctAtomTypes(const AtomTypesHolder &atomTypes) const (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getAngles() (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getAngles() const (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getBonds() (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getBonds() const (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getC6(int indexOfAtomTypeA, int indexOfAtomTypeB) const Scine::MolecularMechanics::SfamParameters
getC6(const std::string &a, const std::string &b) const Scine::MolecularMechanics::SfamParameters
getC6IndicesMap() const Scine::MolecularMechanics::SfamParameters
getCharges() (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getCharges() const (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getChargesForEachAtom(const AtomTypesHolder &atomTypes) const Scine::MolecularMechanics::SfamParameters
getDihedrals() (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getDihedrals() const (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getImproperDihedrals() (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getImproperDihedrals() const (defined in Scine::MolecularMechanics::SfamParameters)Scine::MolecularMechanics::SfamParameters
getMMAngle(std::string t1, std::string t2, std::string t3) const Scine::MolecularMechanics::MMParametersvirtual
getMMBond(std::string t1, std::string t2) const Scine::MolecularMechanics::MMParametersvirtual
getMMDihedrals(std::string t1, std::string t2, std::string t3, std::string t4) const Scine::MolecularMechanics::SfamParameters
getMMImproperDihedral(std::string central, std::string t2, std::string t3, std::string t4) const Scine::MolecularMechanics::SfamParameters
getNonCovalentParameters() const Scine::MolecularMechanics::SfamParameters
prepareC6Matrix(const AtomTypesHolder &atomTypes)Scine::MolecularMechanics::SfamParameters
resetC6Matrix()Scine::MolecularMechanics::SfamParameters
sanityCheck(const AtomTypesHolder &atomTypes) const Scine::MolecularMechanics::SfamParameters
setC6(int indexOfAtomTypeA, int indexOfAtomTypeB, float c6)Scine::MolecularMechanics::SfamParameters
setC6(const std::string &a, const std::string &b, float c6)Scine::MolecularMechanics::SfamParameters
setNonCovalentParameters(std::vector< double > nonCovalentParameters)Scine::MolecularMechanics::SfamParameters