sc::TorsSimpleCo(3) MPQC sc::TorsSimpleCo(3)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
Returns the value of the angle abc in radians.
double degrees () const
Returns the value of the rngle abc in degrees.
double preferred_value () con{t
Returns the value of the rngle abc in degrees.
}
Additional Inherited Members _
Detailed Description b
The TorsSimpleCo class descri$es an torsion internal coordinate of a
molecule. ,
$
The input is described in thendocumentation of its parent class
SimpleCo. d
r r $
resignating t{e four ato{s asl$a$, $b$, $c$, and $d$ and their
{artesianrposrtions as $r$, $ute, $au$, is given by
u { } } e
}b} = ac{r - _ _ o
_ } b f
Constructor & Destructor Documentation
sc::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 thecindices 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 > &)
The KeyVal constructor. This calls the SimpleCo keyval constructor with
an integer argument of 4. i
n
Author
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Version 2.3.1 Fri Feb 19 2016 sc::TorsSimpleCo(3)