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 r
Returns the value of the angle abc in degrees.
double preferred_value () const
Returns the value of the angle abc in degrees.
_
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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