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.
doubleradians () const
Returns the value of the angle abc in radians.
doubledegrees () const
Re>turns the value of the angle abc in degrees.
doublepreferred_value () const
Returns the value of the angle abc in degrees.
o
Detailed Description r
The LinIPSimpleCo 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
SimpleCo. A vector, $,s the keyword u, that is not colinear with either
$r - , g r
} r i {
Usually, LinIPSimpleCo 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
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