CDPL::ForceField::MMFF94VanDerWaalsInteraction Class Reference

Stores parameters for a single MMFF94 Van der Waals interaction between two non-bonded atoms. More...

#include <MMFF94VanDerWaalsInteraction.hpp>

Public Types
enum	HDonorAcceptorType {   NONE ,   DONOR ,   ACCEPTOR }
	MMFF94 hydrogen-bond donor/acceptor classification of an atom. More...

Public Member Functions
	MMFF94VanDerWaalsInteraction (std::size_t atom1_idx, std::size_t atom2_idx, double atom_pol1, double eff_el_num1, double fact_a1, double fact_g1, HDonorAcceptorType don_acc_type1, double atom_pol2, double eff_el_num2, double fact_a2, double fact_g2, HDonorAcceptorType don_acc_type2, double expo, double fact_b, double beta, double fact_darad, double fact_daeps)
	Constructs the Van der Waals interaction parameter set and pre-computes some coordinates invariant MMFF94 parameter combinations. More...
std::size_t	getAtom1Index () const
	Returns the zero-based index of the first atom. More...
std::size_t	getAtom2Index () const
	Returns the zero-based index of the second atom. More...
double	getEIJ () const
	Returns the combined well-depth parameter \( \varepsilon_{IJ} \). More...
double	getRIJ () const
	Returns the combined minimum-energy distance \( R_{IJ} \). More...
double	getRIJPow7 () const
	Returns the pre-computed seventh power of \( R_{IJ} \). More...

Detailed Description

Stores parameters for a single MMFF94 Van der Waals interaction between two non-bonded atoms.

Member Enumeration Documentation

HDonorAcceptorType

enum CDPL::ForceField::MMFF94VanDerWaalsInteraction::HDonorAcceptorType

MMFF94 hydrogen-bond donor/acceptor classification of an atom.

Enumerator
NONE	The atom is neither a hydrogen-bond donor nor an acceptor.
DONOR	The atom is a hydrogen-bond donor.
ACCEPTOR	The atom is a hydrogen-bond acceptor.

Constructor & Destructor Documentation

MMFF94VanDerWaalsInteraction()

CDPL::ForceField::MMFF94VanDerWaalsInteraction::MMFF94VanDerWaalsInteraction ( std::size_t  atom1_idx, std::size_t  atom2_idx, double  atom_pol1, double  eff_el_num1, double  fact_a1, double  fact_g1, HDonorAcceptorType  don_acc_type1, double  atom_pol2, double  eff_el_num2, double  fact_a2, double  fact_g2, HDonorAcceptorType  don_acc_type2, double  expo, double  fact_b, double  beta, double  fact_darad, double  fact_daeps  )

inline

Constructs the Van der Waals interaction parameter set and pre-computes some coordinates invariant MMFF94 parameter combinations.

Parameters

atom1_idx	The zero-based index of the first atom.
atom2_idx	The zero-based index of the second atom.
atom_pol1	The atomic polarizability \( \alpha_I \) of the first atom.
eff_el_num1	The effective electron number \( N_I \) of the first atom.
fact_a1	The factor A of the first atom.
fact_g1	The factor G of the first atom.
don_acc_type1	The hydrogen-bond donor/acceptor classification of the first atom.
atom_pol2	The atomic polarizability \( \alpha_J \) of the second atom.
eff_el_num2	The effective electron number \( N_J \) of the second atom.
fact_a2	The factor A of the second atom.
fact_g2	The factor G of the second atom.
don_acc_type2	The hydrogen-bond donor/acceptor classification of the second atom.
expo	The value of PEXP.
fact_b	The value of AFACT.
beta	The value of BFACT.
fact_darad	The value of DARAD.
fact_daeps	The value of DAEPS.

Member Function Documentation

getAtom1Index()

std::size_t CDPL::ForceField::MMFF94VanDerWaalsInteraction::getAtom1Index ( ) const

inline

Returns the zero-based index of the first atom.

Returns

The first atom index.

getAtom2Index()

std::size_t CDPL::ForceField::MMFF94VanDerWaalsInteraction::getAtom2Index ( ) const

inline

Returns the zero-based index of the second atom.

Returns

The second atom index.

getEIJ()

double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getEIJ ( ) const

inline

Returns the combined well-depth parameter \( \varepsilon_{IJ} \).

Returns

The well-depth \( \varepsilon_{IJ} \) (in kcal/mol).

getRIJ()

double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getRIJ ( ) const

inline

Returns the combined minimum-energy distance \( R_{IJ} \).

Returns

The minimum-energy distance \( R_{IJ} \) (in Å).

getRIJPow7()

double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getRIJPow7 ( ) const

inline

Returns the pre-computed seventh power of \( R_{IJ} \).

Returns

The value \( R_{IJ}^7 \).

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The documentation for this class was generated from the following file:

• MMFF94VanDerWaalsInteraction.hpp