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sc::ScaledTorsSimpleCo(3)            MPQC            sc::ScaledTorsSimpleCo(3)


NAME

       sc::ScaledTorsSimpleCo - The ScaledTorsSimpleCo class describes an
       scaled torsion internal coordinate of a molecule.


SYNOPSIS

       #include <simple.h>

       Inherits sc::SimpleCo.

   Public Member Functions
       ScaledTorsSimpleCo (const ScaledTorsSimpleCo &)
       ScaledTorsSimpleCo (const char *refr, int, int, int, int)
           This constructor takes a string containing a label, and four
           integers a, b, c, and d which give the indices of the atoms
           involved in the torsion angle abcd.
       ScaledTorsSimpleCo (const Ref< KeyVal > &)
           The KeyVal constructor.
       const char * ctype () const
           Always returns the string 'TORS'.
       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 ScaledTorsSimpleCo class describes an scaled torsion internal
       coordinate of a molecule.

       The scaled torsion is more stable that ordinary torsions (see the
       TorsSimpleCo class) in describing situations where one of the torsions
       plane's is given by three near linear atoms.

       Designating the four atoms as $a$, $b$, $c$, and $d$ and their
       cartesian positions as $$, $te, $au_s$, is given by

       b} = ac{ - ac{ac{bc}= ac{b} imes ac{s = au_s = s rt{

Constructor & Destructor Documentation
   sc::ScaledTorsSimpleCo::ScaledTorsSimpleCo (const char * refr, int, int,
       int, int)
       This constructor takes a string containing a label, and four integers
       a, b, c, and d which give the indices of the atoms involved in the
       torsion angle abcd. Atom numbering begins at atom 1, not atom 0.

   sc::ScaledTorsSimpleCo::ScaledTorsSimpleCo (const Ref< KeyVal > &)
       The KeyVal constructor. This calls the SimpleCo keyval constructor with
       an integer argument of 4.

Author
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016      sc::ScaledTorsSimpleCo(3)

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