IntCrdNode Class Reference

Internal coordinate node to specify. More...

#include <haintcrd.h>

List of all members.

Public Member Functions
	IntCrdNode (HaAtom *new_aptr1, HaAtom *new_aptr2, HaAtom *new_aptr3, HaAtom *aptr4)
double	GetDihVal ()
	Compute current Dihedral value.
int	SetDihVal (double new_dih_val)
	Set new dihedral value for an internal coordinate.
int	FindMovingAtoms ()
	find atoms that move when internal coordinates change
Public Attributes
HaAtom *	aptr1
	1-st atom of the dihedral
HaAtom *	aptr2
	2-nd atom of the dihedral ( or 1st atom of the bond or valence angle)
HaAtom *	aptr3
	3-rd atom of the dihedral ( or 2nd atom of the bond or valence angle)
HaAtom *	aptr4
	4-th atom of the dihedral ( or 3nd atom of the valence angle)
AtomList	moving_atoms
	Atoms that move when internal coordinates change.

---

Detailed Description

Internal coordinate node to specify.

---

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

• haintcrd.h
• haintcrd.cpp

---