addAngle(AngleType angleType, AngleParameters angleParameters) | Scine::MolecularMechanics::MMParameters | virtual |
addBond(BondType bondType, BondParameters bondParameters) | Scine::MolecularMechanics::MMParameters | virtual |
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::MMParameters | protected |
bonds_ (defined in Scine::MolecularMechanics::MMParameters) | Scine::MolecularMechanics::MMParameters | protected |
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::MMParameters | virtual |
getMMBond(std::string t1, std::string t2) const | Scine::MolecularMechanics::MMParameters | virtual |
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 | |