| sc::ScaledTorsSimpleCo(3) | MPQC | sc::ScaledTorsSimpleCo(3) |
sc::ScaledTorsSimpleCo - The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule.
#include <simple.h>
Inherits sc::SimpleCo.
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.
The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule.
The scaled torsion is more stable that ordinary torsions (see the TorsSimpleCo class) in describing situations where one of the torsions plane's is given by three near linear atoms.
Designating the four atoms as $a$, $b$, $c$, and $d$ and their cartesian positions as $$, $te, $au_s$, is given by
b} = ac{ - ac{ac{bc}= ac{b} imes
{ b} imes ac{
{ s =
-1 & ox{if $(bc}imes
dot
1 & ox{otherwise}
\nd{array}
ight. ] au_s = s rt{
rccos ( - bc} dot
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. Atom numbering begins at atom 1, not atom 0.
The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 4.
Always returns the string 'TORS'.
Implements sc::IntCoor.
Returns the value of the angle abc in degrees.
Reimplemented from sc::IntCoor.
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| Fri Dec 2 2022 | Version 2.3.1 |