#include <simple.h>
Inheritance diagram for sc::ScaledTorsSimpleCo:
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. |
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 ,
,
, and
and their cartesian positions as
,
,
, and
, the value of the coordinate,
, is given by
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.