MMDihedral Class Reference

Dihedral Angle in Molecular Mechanics Module. More...

#include <hamolmech.h>

List of all members.

Public Member Functions
	MMDihedral (MatPoint *new_pt1, MatPoint *new_pt2, MatPoint *new_pt3, MatPoint *new_pt4, bool improper_flag=false)
int	GetNTerms () const
void	ClearParams ()
	clear FF parameters
int	AddTerm (double pn_new, double phase_new, double pk_new, double idivf_new=1.0)
bool	operator== (const MMDihedral &rhs) const
bool	operator< (const MMDihedral &rhs) const
Public Attributes
bool	improper
	flag to indicate improper torsional angle
bool	calc_14
	flag to whether to calculate 1-4 interactions for end atoms of the torsion
MatPoint *	pt1
MatPoint *	pt2
MatPoint *	pt3
MatPoint *	pt4
int	set_type
vector< double >	pn
	Periodicity of the dihedral of the given type.
vector< double >	phase
	phase of the dihedral of the given type
vector< double >	pk
	force constant (potential depth)
vector< double >	idivf
	constant to multiply pk to get a potential depth

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Detailed Description

Dihedral Angle in Molecular Mechanics Module.

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

• hamolmech.h
• hamolmech.cpp

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