sc::BendSimpleCo(3) MPQC 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.
Additional Inherited Members
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
Constructor & Destructor Documentation
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
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Version 2.3.1 Fri Feb 19 2016 sc::BendSimpleCo(3)
