#include <simple.h>
Inheritance diagram for sc::LinOPSimpleCo:
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 |
Always returns the string "LINIP". | |
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. |
The input is described in the documentation of its parent class SimpleCo. A vector, , given as the keyword u, that is not colinear with either
or
must be provided, where
,
, and
are the positions of the first, second, and third atoms, respectively.
Usually, LinOPSimpleCo is used with a corresponding LinIPSimpleCo, which is given exactly the same u.
Designating the three atoms as ,
, and
and their cartesian positions as
,
, and
, the value of the coordinate,
, is given by
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.