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sc::BendSimpleCo Class Reference

The BendSimpleCo class describes an bend internal coordinate of a molecule. More...

#include <simple.h>

Inheritance diagram for sc::BendSimpleCo:

sc::SimpleCo sc::IntCoor sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

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 $a$, $b$, and $c$ and their cartesian positions as $\bar{r}_a$, $\bar{r}_b$, and $\bar{r}_c$, the value of the coordinate, $\theta$, is given by

\[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\]

\[ \bar{u}_{cb} = \frac{\bar{r}_c - \bar{r}_b}{\| \bar{r}_c - \bar{r}_b \|}\]

\[ \theta = \arccos ( \bar{u}_{ab} \cdot \bar{u}_{cb} ) \]


The documentation for this class was generated from the following file:
Generated at Fri Mar 19 10:48:27 2004 for MPQC 2.2.1 using the documentation package Doxygen 1.3.5.