#include <simple.h>
Inheritance diagram for sc::BendSimpleCo:
Public Member Functions | |
| BendSimpleCo (const BendSimpleCo &) | |
| BendSimpleCo (const char *, int, int, int) | |
| 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 angle abc. | |
| BendSimpleCo (const Ref< KeyVal > &) | |
| The KeyVal constructor. | |
| const char * | ctype () const |
| Always returns the string "BEND". | |
| 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.
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)
![\[ \bar{u}_{cb} = \frac{\bar{r}_c - \bar{r}_b}{\| \bar{r}_c - \bar{r}_b \|}\]](form_27.png)
![\[ \theta = \arccos ( \bar{u}_{ab} \cdot \bar{u}_{cb} ) \]](form_28.png)
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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 angle abc. Atom numbering begins at atom 1, not atom 0. |
|
|
The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 3. |