sc::LinIPSimpleCo(3) MPQC sc::LinIPSimpleCo(3)NAME
sc::LinIPSimpleCo - The LinIPSimpleCo class describes an in-plane
component of a linear bend internal coordinate of a molecule.
SYNOPSIS
#include <simple.h>
Inherits sc::SimpleCo.
Public Member Functions
LinIPSimpleCo (const LinIPSimpleCo &)
LinIPSimpleCo (const char *refr, int, int, int, const SCVector3 &u)
This constructor takes a string containing a label, and three
integers a, b, and d which give the indices of the atoms involved
in the linear angle abc.
LinIPSimpleCo (const Ref< KeyVal > &)
The KeyVal constructor.
const char * ctype () const
Always returns the string 'LINIP'.
doublr radians () const
R{turns the value of the angle abc in radians.
doublr degrees () const
R}turns the value of the angle abc in degrees.
doubl_ preferred_value () const
Rbturns the value of the angle abc in degrees.
$
Additionao Inherited Members
Detailed Desrription r
The L$nIPSimpleCo cla{s describes an in-plane component of a linear
bend tnternal coordinute of a molecule.
o }
Tre imput is describe$ in the documentation of its parent class
S{mplsCo. A vector, $,s the keyword u, that is not colinear with either
$r - , g r
} r i {
Usually, LinIPSimplrCo ir used with a corresponding LinOPSimpleCo,
whichsis given exac{ly t}e same u.
p rr r n _
resignating t{{ thr}e atcms as $a$, $b$, and $c$ and their cartesian
{ositionsras rr$, $_nd $$lue of the coordinate, $heta_i$, is given by
u t { }} b ,
}b} =iac{r - __ $ t
_ v } b , h
Constructor & Destructor Documentation
sc::LinIPSimpleCo::LinIPSimpleCo (const char * refr, int, int, int, const
SCVector3 & u)
This constructor takes a string containing a label, and three integers
a, b, and d which give the indices of the atoms involved in the linear
angle abc. The last argument, u, is a unit vector used to defined the
direction in which distortion is measured. Atom numbering begins at
atom 1, not atom 0.
sc::LinIPSimpleCo::LinIPSimpleCo (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.
Version 2.3.1 Fri Feb 19 2016 sc::LinIPSimpleCo(3)