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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94TORSIONINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94TORSIONINTERACTION_HPP
46 std::size_t term_atom2_idx,
unsigned int tor_type_idx,
double tor_param1,
47 double tor_param2,
double tor_param3):
48 termAtom1Idx(term_atom1_idx),
49 ctrAtom1Idx(ctr_atom1_idx), ctrAtom2Idx(ctr_atom2_idx),
50 termAtom2Idx(term_atom2_idx), torTypeIdx(tor_type_idx), torParam1(tor_param1), torParam2(tor_param2),
51 torParam3(tor_param3) {}
114 std::size_t termAtom1Idx;
115 std::size_t ctrAtom1Idx;
116 std::size_t ctrAtom2Idx;
117 std::size_t termAtom2Idx;
118 unsigned int torTypeIdx;
126 #endif // CDPL_FORCEFIELD_MMFF94TORSIONINTERACTION_HPP
double getTorsionParameter3() const
Definition: MMFF94TorsionInteraction.hpp:108
std::size_t getAtom3Index() const
Definition: MMFF94TorsionInteraction.hpp:83
std::size_t getCenterAtom1Index() const
Definition: MMFF94TorsionInteraction.hpp:58
std::size_t getAtom1Index() const
Definition: MMFF94TorsionInteraction.hpp:73
std::size_t getAtom2Index() const
Definition: MMFF94TorsionInteraction.hpp:78
double getTorsionParameter2() const
Definition: MMFF94TorsionInteraction.hpp:103
std::size_t getCenterAtom2Index() const
Definition: MMFF94TorsionInteraction.hpp:63
double getTorsionParameter1() const
Definition: MMFF94TorsionInteraction.hpp:98
std::size_t getTerminalAtom1Index() const
Definition: MMFF94TorsionInteraction.hpp:53
Definition: MMFF94TorsionInteraction.hpp:42
The namespace of the Chemical Data Processing Library.
std::size_t getTerminalAtom2Index() const
Definition: MMFF94TorsionInteraction.hpp:68
unsigned int getTorsionTypeIndex() const
Definition: MMFF94TorsionInteraction.hpp:93
std::size_t getAtom4Index() const
Definition: MMFF94TorsionInteraction.hpp:88
MMFF94TorsionInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom1_idx, std::size_t ctr_atom2_idx, std::size_t term_atom2_idx, unsigned int tor_type_idx, double tor_param1, double tor_param2, double tor_param3)
Definition: MMFF94TorsionInteraction.hpp:45