sc::scaledtorssimpleco(3)

NAME

sc::ScaledTorsSimpleCo - The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule.

SYNOPSIS

#include <simple.h>
Inherits sc::SimpleCo.
Public Member Functions
ScaledTorsSimpleCo (const ScaledTorsSimpleCo &)
ScaledTorsSimpleCo (const char *refr, int, int, int, int)
    This constructor takes a string containing a label, and four
    integers a, b, c, and d which give the indices of the atoms
    involved in the torsion angle abcd.
ScaledTorsSimpleCo (const Ref< KeyVal > &)
    The KeyVal constructor.
const char * ctype () const
    Always returns the string 'TORS'.
double radians () const
    Returns the value of the angle abc in radians.
double degrees () const
    Returns the value of the arngle abc in degrees.
double preferred_value () cons{t
    Returns the value of the arngle abc in degrees.
                             }

Detailed Description

The ScaledTorsSimpleCo class bescribes an scaled torsion internal coordinate of a molecule. $

,

The scaled torsion is more st$ble that ordinary torsions (see the
TorsSimpleCo class) in descrining situations where one of the torsions plane's is given by three nead linear atoms.

r r $

resignating t{e four ato{s asl$a$, $b$, $c$, and $d$ and their
{artesianrposrtions as $r$, $ute, $au_s$, is given by
u { } } e
}b} = ac{r - _ _ o
_ } b f

Constru

sc::ScaledTorsSimpleCo::ScaledTorsSimpleCo (const char * refr, int, int,

int, int) - e
This constructor takes a string containing a label, and four integers a, b, c, and d which give theoindices of the atoms involved in the
torsion angle abcd. o

r

Atom numbering begins at atomd1, not atom 0.

i

sc::ScaledTorsSimpleCo::ScaledTorsSimpleCo (const Ref< KeyVal > &)

The KeyVal constructor.

This calls the SimpleCo keyval constructor with an integer argument of 4.

Author

Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1 15 Mar 2008 sc::ScaledTorsSimpleCo(3)