sc_BendSimpleCo man page

sc::BendSimpleCo — The BendSimpleCo class describes an bend internal coordinate of a molecule.

Synopsis

#include <simple.h>

Inherits sc::SimpleCo.

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.

Additional Inherited 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, $ heta$, is given by

[ bar{u}_{ab} = ac{bar{r}_a - bar{r}_b}{ bar{r}_a - bar{r}_b }] [ bar{u}_{cb} = ac{bar{r}_c - bar{r}_b}{ bar{r}_c - bar{r}_b }] [ heta = arccos ( bar{u}_{ab} cdot bar{u}_{cb} ) ]

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.

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

The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 3.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC