psi::extrema::simple Class Reference

Class to hold simple definition and interface with other classes. More...

#include <simple.h>

List of all members.

Public Member Functions
void	set_simple (int ty, double value, int at, int bd, int an, int tr, int op)
	Sets definition for a simple internal coordinate.
void	set_equiv_grp (int grp_num)
	Sets the equivalent group of a simple.
int	get_equiv_grp ()
	Returns number of equivalent group.
void	set_val (double value)
	Sets value of simple.
double	get_val ()
	Returns value of simple.
void	set_label (char *lab)
	Sets label of simple.
char *	get_label ()
	Returns label of simple.
int	get_type ()
	Returns simple type.
int	get_atom ()
	Returns reference atom 1.
int	get_bond ()
	Returns atom bonded to reference atom 1.
int	get_opt ()
	Returns 1 if variable flagged to be optimized by user, 0 otherwise.
int	get_angle ()
	Returns atom (3) which defines angle 1-2-3.
int	get_tors ()
	Returns atom (4) which defines torsion 1-2-3-4.

---

Detailed Description

Class to hold simple definition and interface with other classes.

---

Member Function Documentation

psi::extrema::simple::set_simple	(	int	ty,
		double	value,
		int	at,
		int	bd,
		int	an,
		int	tr,
		int	op
	)			[inline]

Sets definition for a simple internal coordinate.

Parameters:

	ty	type of coordinate
	value	value of coordinate
	at	reference atom 1
	bd	atom (2) bonded to 1
	an	atom (3) defining angle 1-2-3
	tr	atom (4) defining torsion 1-2-3-4
	op	1 if optimized, 0 otherwise

psi::extrema::simple::set_equiv_grp

(

int

grp_num

)

[inline]

Sets the equivalent group of a simple.

Simple internals are given a positive integer, coordinates with matching integers were input as symmetrically equivalent by the user.

Parameters:

grp_num

group number

---

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

• simple.h