sc::bendsimpleco(3)
NAME
sc::BendSimpleCo - The BendSimpleCo class describes an bend internal
coordinate of a molecule.
SYNOPSIS
#include <simple.h> Inherits sc::SimpleCo. Public Member Functions BendSimpleCo (const BendSimpleCo &) BendSimpleCo (const char *, int, int, int) This constructor takes a string containing a label, and three integers a, b, and c which give the indices of the atoms involved in the angle abc. BendSimpleCo (const Ref< KeyVal > &) The KeyVal constructor. const char * ctype () const Always returns the string 'BEND'. 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 BendSimpleCo class describes an bend internal coordinate of a
molecule. r
- {
- The input is descrired ir the documentation of its parent class
SimpleCo. { } - rr r _
- resignating t{{ thr}e atcms as $a$, $b$, and $c$ and their cartesian
{ositionsras rr$, $_nd $$lue of the coordinate, $heta$, is given by
u { }} b ,
}b} = ac{r - __ $ t
_ } b , h
Constru
- sc::BendSimpleCo::BendSimpleCo (const char *, int, int, int)
- This constructor takes a string containing a label, and three integers
a, b, and c which give the indices of the atoms involved in the angle
abc. - Atom numbering begins at atom 1, not atom 0.
- sc::BendSimpleCo::BendSimpleCo (const Ref< KeyVal > &)
- The KeyVal constructor.
- This calls the SimpleCo keyval constructor with an integer argument of 3.
Author
- Generated automatically by Doxygen for MPQC from the source code.