Main Page | Class Hierarchy | Class List | File List | Class Members | Related Pages

sc::StreSimpleCo Class Reference

The StreSimpleCo class describes an stretch internal coordinate of a molecule. More...

#include <simple.h>

Inheritance diagram for sc::StreSimpleCo:

Inheritance graph
[legend]
Collaboration diagram for sc::StreSimpleCo:

Collaboration graph
[legend]
List of all members.

Public Member Functions

 StreSimpleCo (const StreSimpleCo &)
 StreSimpleCo (const char *, int, int)
 This constructor takes a string containing a label, and two integers which are the indices of the atoms we're measuring the distance between.
 StreSimpleCo (const Ref< KeyVal > &)
 The KeyVal constructor.
const char * ctype () const
 Always returns the string "STRE".
double bohr () const
 Returns the distance between the two atoms in atomic units.
double angstrom () const
 Returns the distance between the two atoms in angstrom units.
double preferred_value () const
 Returns the distance between the two atoms in angstrom units.

Detailed Description

The StreSimpleCo class describes an stretch internal coordinate of a molecule.

The input is described in the documentation of its parent class SimpleCo.

Designating the two atoms as $a$ and $b$ and their cartesian positions as $\bar{r}_a$ and $\bar{r}_b$, the value of the coordinate, $r$, is

\[ r = \| \bar{r}_a - \bar{r}_b \| \]

Constructor & Destructor Documentation

sc::StreSimpleCo::StreSimpleCo (  const char *  ,
int  ,
int 
) 
 

This constructor takes a string containing a label, and two integers which are the indices of the atoms we're measuring the distance between.

Atom numbering begins at atom 1, not atom 0.

sc::StreSimpleCo::StreSimpleCo (  const Ref< KeyVal > &   ) 
 

The KeyVal constructor.

This calls the SimpleCo keyval constructor with an integer argument of 2.

The documentation for this class was generated from the following file:
Generated at Sat Dec 18 15:14:29 2004 for MPQC 2.2.3 using the documentation package Doxygen 1.3.7-20040617.