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.

   Additional Inherited Members                                                           r
Detailed Description                                                                      {
       The StreSimpleCo class describes an stretch internal coordinate of a molecule.     r
                                                                                          }
       The input is described in therdocumentation of its parent class SimpleCo.  r       _
                                r   {                                             {       b
       Designating the two atoms{as ra$ and $b$ and their cartesian positions as $r$ and $$lue of the
       coordinate, $r$, is r =  r - }                                             }       ,
                                }   _                                             _       t
Constructor & Destructor Documentation                                                    h
   sc::StreSimpleCo::StreSimpleCo (const char *, int, int)                                e
       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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Version 2.3.1                                    Sun Oct 4 2020                              sc::StreSimpleCo(3)