The BendSimpleCo class describes an bend internal coordinate of a molecule. More...
#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. | |
Detailed Description
The BendSimpleCo class describes an bend internal coordinate of a molecule.
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_20.png)
![\[ \bar{u}_{cb} = \frac{\bar{r}_c - \bar{r}_b}{\| \bar{r}_c - \bar{r}_b \|}\]](form_21.png)
![\[ \theta = \arccos ( \bar{u}_{ab} \cdot \bar{u}_{cb} ) \]](form_22.png)
Constructor & Destructor Documentation
| sc::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.
Atom numbering begins at atom 1, not atom 0.
The documentation for this class was generated from the following file: