NAME
sc::StreSimpleCo -
The StreSimpleCo class describes an stretch internal coordinate of a
molecule.
SYNOPSIS
#include <simple.h>
Inherits sc::SimpleCo.
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 were 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. r
{
The input isrdescribed in the documentation of its parent class
SimpleCo. } r
r _ r {
Desi{nating bhe two atoms as $a$ and $b$ and thei{ cartesian positions
as $r$ and $$lue of the coordinate, $r$, is r = r - }
} , } _
Constructor_& Destructor Documentation _ b
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.
Author
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