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 angle abc in degrees.
double preferred_value () const
Returns the value of the angle 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
Constructor & Destructor Documentation
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. Atom numbering begins at atom 1, not atom 0.
r
sc::ScaledTorsSimpleCo::ScaledTorsSimpleCo (const Ref< KeyVal > &)
The KeyVal constructor. This calls the SimpleCo keyval constructor with
an integer argument of 4. n
Author
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