sc::stresimpleco(3)
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 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. 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
- 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
- Generated automatically by Doxygen for MPQC from the source code.