Chemical Data Processing Library C++ API - Version 1.4.0
Public Member Functions | List of all members
CDPL::ForceField::MMFF94TorsionInteraction Class Reference

Stores parameters for a single MMFF94 torsion interaction over an atom quadruplet i-j-k-l. More...

#include <MMFF94TorsionInteraction.hpp>

Public Member Functions

 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)
 Constructs the torsion interaction parameter set. More...
 
std::size_t getTerminalAtom1Index () const
 Returns the zero-based index of the first terminal atom i. More...
 
std::size_t getCenterAtom1Index () const
 Returns the zero-based index of the first central atom j. More...
 
std::size_t getCenterAtom2Index () const
 Returns the zero-based index of the second central atom k. More...
 
std::size_t getTerminalAtom2Index () const
 Returns the zero-based index of the second terminal atom l. More...
 
std::size_t getAtom1Index () const
 Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()). More...
 
std::size_t getAtom2Index () const
 Returns the zero-based index of the first central atom (alias for getCenterAtom1Index()). More...
 
std::size_t getAtom3Index () const
 Returns the zero-based index of the second central atom (alias for getCenterAtom2Index()). More...
 
std::size_t getAtom4Index () const
 Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()). More...
 
unsigned int getTorsionTypeIndex () const
 Returns the MMFF94 torsion type index. More...
 
double getTorsionParameter1 () const
 Returns the first torsion parameter. More...
 
double getTorsionParameter2 () const
 Returns the second torsion parameter. More...
 
double getTorsionParameter3 () const
 Returns the third torsion parameter. More...
 

Detailed Description

Stores parameters for a single MMFF94 torsion interaction over an atom quadruplet i-j-k-l.

Constructor & Destructor Documentation

◆ MMFF94TorsionInteraction()

CDPL::ForceField::MMFF94TorsionInteraction::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 
)
inline

Constructs the torsion interaction parameter set.

Parameters
term_atom1_idxThe zero-based index of the first terminal atom i.
ctr_atom1_idxThe zero-based index of the first central atom j (bonded to i and k).
ctr_atom2_idxThe zero-based index of the second central atom k (bonded to j and l).
term_atom2_idxThe zero-based index of the second terminal atom l.
tor_type_idxThe MMFF94 torsion type index (0-5).
tor_param1The torsion parameter \( V_1 \).
tor_param2The torsion parameter \( V_2 \).
tor_param3The torsion parameter \( V_3 \).

Member Function Documentation

◆ getTerminalAtom1Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getTerminalAtom1Index ( ) const
inline

Returns the zero-based index of the first terminal atom i.

Returns
The first terminal-atom index.

◆ getCenterAtom1Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getCenterAtom1Index ( ) const
inline

Returns the zero-based index of the first central atom j.

Returns
The first center-atom index.

◆ getCenterAtom2Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getCenterAtom2Index ( ) const
inline

Returns the zero-based index of the second central atom k.

Returns
The second center-atom index.

◆ getTerminalAtom2Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getTerminalAtom2Index ( ) const
inline

Returns the zero-based index of the second terminal atom l.

Returns
The second terminal-atom index.

◆ getAtom1Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getAtom1Index ( ) const
inline

Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()).

Returns
The first terminal-atom index.

◆ getAtom2Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getAtom2Index ( ) const
inline

Returns the zero-based index of the first central atom (alias for getCenterAtom1Index()).

Returns
The first center-atom index.

◆ getAtom3Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getAtom3Index ( ) const
inline

Returns the zero-based index of the second central atom (alias for getCenterAtom2Index()).

Returns
The second center-atom index.

◆ getAtom4Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getAtom4Index ( ) const
inline

Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()).

Returns
The second terminal-atom index.

◆ getTorsionTypeIndex()

unsigned int CDPL::ForceField::MMFF94TorsionInteraction::getTorsionTypeIndex ( ) const
inline

Returns the MMFF94 torsion type index.

Returns
The torsion type index (0-5).

◆ getTorsionParameter1()

double CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter1 ( ) const
inline

Returns the first torsion parameter.

Returns
The torsion parameter \( V_1 \).

◆ getTorsionParameter2()

double CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter2 ( ) const
inline

Returns the second torsion parameter.

Returns
The torsion parameter \( V_2 \).

◆ getTorsionParameter3()

double CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter3 ( ) const
inline

Returns the third torsion parameter.

Returns
The torsion parameter \( V_3 \).
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