DragonFly On-Line Manual Pages

Search: Section:  

sc::LinIPSimpleCo(3)                 MPQC                 sc::LinIPSimpleCo(3)


NAME

       sc::LinIPSimpleCo - The LinIPSimpleCo class describes an in-plane
       component of a linear bend internal coordinate of a molecule.


SYNOPSIS

       #include <simple.h>

       Inherits sc::SimpleCo.

   Public Member Functions
       LinIPSimpleCo (const LinIPSimpleCo &)
       LinIPSimpleCo (const char *refr, int, int, int, const SCVector3 &u)
           This constructor takes a string containing a label, and three
           integers a, b, and d which give the indices of the atoms involved
           in the linear angle abc.
       LinIPSimpleCo (const Ref< KeyVal > &)
           The KeyVal constructor.
       const char * ctype () const
           Always returns the string 'LINIP'.
       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 LinIPSimpleCo class describes an in-plane component of a linear
       bend internal coordinate of a molecule.

       The input is described in the documentation of its parent class
       SimpleCo. A vector, $s the keyword u, that is not colinear with either
       $ -

       Usually, LinIPSimpleCo is used with a corresponding LinOPSimpleCo,
       which is given exactly the same u.

       Designating the three atoms as $a$, $b$, and $c$ and their cartesian
       positions as $$, $nd $lue of the coordinate, $heta_i$, is given by

       b} = ac{ - ac{heta_i = i
       - rccos ( b} dot

Constructor & Destructor Documentation
   sc::LinIPSimpleCo::LinIPSimpleCo (const char * refr, int, int, int, const
       SCVector3 & u)
       This constructor takes a string containing a label, and three integers
       a, b, and d which give the indices of the atoms involved in the linear
       angle abc. The last argument, u, is a unit vector used to defined the
       direction in which distortion is measured. Atom numbering begins at
       atom 1, not atom 0.

   sc::LinIPSimpleCo::LinIPSimpleCo (const Ref< KeyVal > &)
       The KeyVal constructor. This calls the SimpleCo keyval constructor with
       an integer argument of 3.

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

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

Search: Section: