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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94STRETCHBENDINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94STRETCHBENDINTERACTION_HPP
46 unsigned int sb_type_idx,
double ref_angle,
double ref_length1,
double ref_length2,
47 double ijk_force_const,
double kji_force_const):
48 termAtom1Idx(term_atom1_idx),
49 ctrAtomIdx(ctr_atom_idx), termAtom2Idx(term_atom2_idx),
50 sbTypeIdx(sb_type_idx), refAngle(ref_angle), refLength1(ref_length1), refLength2(ref_length2),
51 ijkForceConst(ijk_force_const), kjiForceConst(kji_force_const) {}
129 std::size_t termAtom1Idx;
130 std::size_t ctrAtomIdx;
131 std::size_t termAtom2Idx;
132 unsigned int sbTypeIdx;
136 double ijkForceConst;
137 double kjiForceConst;
142 #endif // CDPL_FORCEFIELD_MMFF94STRETCHBENDINTERACTION_HPP
void setReferenceAngle(double angle)
Definition: MMFF94StretchBendInteraction.hpp:103
double getReferenceLength1() const
Definition: MMFF94StretchBendInteraction.hpp:108
void setReferenceLength1(double length)
Definition: MMFF94StretchBendInteraction.hpp:113
std::size_t getAtom1Index() const
Definition: MMFF94StretchBendInteraction.hpp:68
std::size_t getAtom3Index() const
Definition: MMFF94StretchBendInteraction.hpp:78
Definition: MMFF94StretchBendInteraction.hpp:42
std::size_t getCenterAtomIndex() const
Definition: MMFF94StretchBendInteraction.hpp:58
std::size_t getTerminalAtom2Index() const
Definition: MMFF94StretchBendInteraction.hpp:63
MMFF94StretchBendInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx, unsigned int sb_type_idx, double ref_angle, double ref_length1, double ref_length2, double ijk_force_const, double kji_force_const)
Definition: MMFF94StretchBendInteraction.hpp:45
double getIJKForceConstant() const
Definition: MMFF94StretchBendInteraction.hpp:88
double getReferenceLength2() const
Definition: MMFF94StretchBendInteraction.hpp:118
double getReferenceAngle() const
Definition: MMFF94StretchBendInteraction.hpp:98
The namespace of the Chemical Data Processing Library.
std::size_t getAtom2Index() const
Definition: MMFF94StretchBendInteraction.hpp:73
std::size_t getTerminalAtom1Index() const
Definition: MMFF94StretchBendInteraction.hpp:53
void setReferenceLength2(double length)
Definition: MMFF94StretchBendInteraction.hpp:123
double getKJIForceConstant() const
Definition: MMFF94StretchBendInteraction.hpp:93
unsigned int getStretchBendTypeIndex() const
Definition: MMFF94StretchBendInteraction.hpp:83
VectorNorm2< E >::ResultType length(const VectorExpression< E > &e)
Definition: VectorExpression.hpp:553