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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTION_HPP
46 unsigned int angle_type_idx,
bool linear,
double force_const,
double ref_angle):
47 termAtom1Idx(term_atom1_idx),
48 ctrAtomIdx(ctr_atom_idx), termAtom2Idx(term_atom2_idx),
49 angleTypeIdx(angle_type_idx), linear(linear), forceConst(force_const), refAngle(ref_angle) {}
107 std::size_t termAtom1Idx;
108 std::size_t ctrAtomIdx;
109 std::size_t termAtom2Idx;
110 unsigned int angleTypeIdx;
118 #endif // CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTION_HPP
std::size_t getTerminalAtom2Index() const
Definition: MMFF94AngleBendingInteraction.hpp:61
std::size_t getAtom1Index() const
Definition: MMFF94AngleBendingInteraction.hpp:66
std::size_t getCenterAtomIndex() const
Definition: MMFF94AngleBendingInteraction.hpp:56
bool isLinearAngle() const
Definition: MMFF94AngleBendingInteraction.hpp:86
std::size_t getAtom3Index() const
Definition: MMFF94AngleBendingInteraction.hpp:76
std::size_t getTerminalAtom1Index() const
Definition: MMFF94AngleBendingInteraction.hpp:51
The namespace of the Chemical Data Processing Library.
MMFF94AngleBendingInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx, unsigned int angle_type_idx, bool linear, double force_const, double ref_angle)
Definition: MMFF94AngleBendingInteraction.hpp:45
void setReferenceAngle(double angle)
Definition: MMFF94AngleBendingInteraction.hpp:101
double getReferenceAngle() const
Definition: MMFF94AngleBendingInteraction.hpp:96
std::size_t getAtom2Index() const
Definition: MMFF94AngleBendingInteraction.hpp:71
unsigned int getAngleTypeIndex() const
Definition: MMFF94AngleBendingInteraction.hpp:81
Definition: MMFF94AngleBendingInteraction.hpp:42
double getForceConstant() const
Definition: MMFF94AngleBendingInteraction.hpp:91