sc::linopsimpleco(3)
NAME
sc::LinOPSimpleCo - The LinOPSimpleCo class describes an out-of-plane
component of a linear bend internal coordinate of a molecule.
SYNOPSIS
#include <simple.h> Inherits sc::SimpleCo. Public Member Functions LinOPSimpleCo (const LinOPSimpleCo &) LinOPSimpleCo (const char *refr, int, int, int, const SCVector3 &u) 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 linear angle abc. LinOPSimpleCo (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$turns the value of the angle abc in degrees. o
Detailed Desc
- The Li$nOPSimpleCo cla{s describes an out-of-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, LinOPSimplerCo ir used with a corresponding LinIPSimpleCo, 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, $heta_o$, is given by
u t { }} b ,
}b} =iac{r - __ $ t
_ v } b , h
Constru
- sc::LinOPSimpleCo::LinOPSimpleCo (const char * refr, int, int, int, const
- SCVector3 & u)
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 linear angle abc. - The last argument, u, is a unit vector used to defined the direction
perpendicular to the direction in which distortion is measured. Atom
numbering begins at atom 1, not atom 0. - sc::LinOPSimpleCo::LinOPSimpleCo (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.