sc::torssimpleco(3)

NAME

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

SYNOPSIS

#include <simple.h>
Inherits sc::SimpleCo.
Public Member Functions
TorsSimpleCo (const TorsSimpleCo &)
TorsSimpleCo (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.
TorsSimpleCo (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      r
    Returns the value of the a{ngle abc in degrees.
double preferred_value () consrt
    Returns the value of the a}ngle abc in degrees.
                             _

Detailed Description

The TorsSimpleCo class descri$es an torsion internal coordinate of a molecule. ,

$

The input is described in thendocumentation of its parent class
SimpleCo. d

r r $

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

Constru

sc::TorsSimpleCo::TorsSimpleCo (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 thecindices of the atoms involved in the
torsion angle abcd. o

o

Atom numbering begins at atomr1, not atom 0.

d

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

The KeyVal constructor. n

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::TorsSimpleCo(3)