sc::StreSimpleCo Class Reference

The StreSimpleCo class describes an stretch internal coordinate of a molecule. More...

#include <simple.h>

Inheritance diagram for sc::StreSimpleCo:

List of all members.

Public Member Functions
	StreSimpleCo (const StreSimpleCo &)
	StreSimpleCo (const char *, int, int)
	This constructor takes a string containing a label, and two integers which are the indices of the atoms we're measuring the distance between.
	StreSimpleCo (const Ref< KeyVal > &)
	The KeyVal constructor.
const char *	ctype () const
	Always returns the string "STRE".
double	bohr () const
	Returns the distance between the two atoms in atomic units.
double	angstrom () const
	Returns the distance between the two atoms in angstrom units.
double	preferred_value () const
	Returns the distance between the two atoms in angstrom units.

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Detailed Description

The StreSimpleCo class describes an stretch internal coordinate of a molecule.

The input is described in the documentation of its parent class SimpleCo.

Designating the two atoms as and and their cartesian positions as and , the value of the coordinate, , is

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Constructor & Destructor Documentation

sc::StreSimpleCo::StreSimpleCo	(	const char *	,
		int	,
		int
	)

This constructor takes a string containing a label, and two integers which are the indices of the atoms we're measuring the distance between.

Atom numbering begins at atom 1, not atom 0.

sc::StreSimpleCo::StreSimpleCo

(

const Ref< KeyVal > &

)

The KeyVal constructor.

This calls the SimpleCo keyval constructor with an integer argument of 2.

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

• simple.h