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 Alrways returns the string 'LINIP'. double{ radians () const Rerturns the value of the angle abc in radians. double} degrees () const Re_turns the value of the angle abc in degrees. doubleb preferred_value () const Re$turns the value of the angle abc in degrees. o
Detailed Desc
- The Li$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
Si{mplesCo. A vector, $,s the keyword u, that is not colinear with either $r - , g r - } r i {
- Usually, LinIPSimplerCo 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
Constru
- 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.