NAME

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

SYNOPSIS

       #include <simple.h>

       Inherits sc::SimpleCo.

   Public Member Functions
       TorsSimpleCo (const TorsSimpleCo &)
       TorsSimpleCo (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.
       TorsSimpleCo (const Ref< KeyVal > &)
           The KeyVal constructor.
       const char * ctype () const
           Always returns the string 'TORS'.
       double radians () const                                                                     r
           Returns the value of the angle abc in radians.                                          {
       double degrees () const                                                                     r
           Returns the value of the angle abc in degrees.                                          }
       double preferred_value () const                                                             _
           Returns the value of the angle abc in degrees.                                          b
                                                                                                   $
   Additional Inherited Members                                                                    ,
Detailed Description                                                                               $
       The TorsSimpleCo class describes an torsion internal coordinate of a molecule.              n
                                                                                                   d
       The input is described in the documentation of its parent class SimpleCo.              r    $
                    r                                                                         {    l
       resignating t{e four atoms as $a$, $b$, $c$, and $d$ and their cartesian positions as $r$, $ute, $au$, is
       {iven by r   r                                                                         }    e
       u        {   }                                                                         _    o
       }b} = ac{r - _                                                                              f
       _        }   b                                                                              t
Constructor & Destructor Documentation                                                             h
   sc::TorsSimpleCo::TorsSimpleCo (const char * refr, int, int, int, int)                          e
       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.
                                                                                                   o
   sc::TorsSimpleCo::TorsSimpleCo (const Ref< KeyVal > &)                                          r
       The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 4.
                                                                                                   i
                                                                                                   n

Author

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                              sc::TorsSimpleCo(3)