#include <simple.h>
Inheritance diagram for sc::LinIPSimpleCo:
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". | |
| 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, LinIPSimpleCo is used with a corresponding LinOPSimpleCo, 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
![\[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\]](form_26.png)
![\[ \bar{u}_{cb} = \frac{\bar{r}_b - \bar{r}_c}{\| \bar{r}_c - \bar{r}_b \|}\]](form_46.png)
![\[ \theta_i = \pi - \arccos ( \bar{u}_{ab} \cdot \bar{u} ) - \arccos ( \bar{u}_{cb} \cdot \bar{u} )\]](form_47.png)
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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. |
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The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 3. |