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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGINTERACTION_HPP
46 double force_const,
double ref_length):
48 atom2Idx(atom2_idx), bondTypeIdx(bond_type_idx), forceConst(force_const), refLength(ref_length) {}
83 unsigned int bondTypeIdx;
90 #endif // CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGINTERACTION_HPP
unsigned int getBondTypeIndex() const
Definition: MMFF94BondStretchingInteraction.hpp:60
void setReferenceLength(double length)
Definition: MMFF94BondStretchingInteraction.hpp:75
Definition: MMFF94BondStretchingInteraction.hpp:42
double getReferenceLength() const
Definition: MMFF94BondStretchingInteraction.hpp:70
double getForceConstant() const
Definition: MMFF94BondStretchingInteraction.hpp:65
std::size_t getAtom1Index() const
Definition: MMFF94BondStretchingInteraction.hpp:50
MMFF94BondStretchingInteraction(std::size_t atom1_idx, std::size_t atom2_idx, unsigned int bond_type_idx, double force_const, double ref_length)
Definition: MMFF94BondStretchingInteraction.hpp:45
std::size_t getAtom2Index() const
Definition: MMFF94BondStretchingInteraction.hpp:55
The namespace of the Chemical Data Processing Library.
VectorNorm2< E >::ResultType length(const VectorExpression< E > &e)
Definition: VectorExpression.hpp:553