dt_fp_differencefp

Daylight v4.9
Release Date: 1 February 2008

Name

dt_fp_differencefp - compute a difference fingerprint for a reaction object

Generic Prototype

dt_fp_differencefp(dt_Handle, dt_Integer, dt_Integer, dt_Integer) => dt_Handle

C Prototype

#include "dt_finger.h"

dt_Handle dt_fp_differencefp(dt_Handle object, dt_Integer minstep, dt_Integer maxstep, dt_Integer size)

FORTRAN Prototype

include 'dt_f_finger.inc'

integer*4 dt_f_fp_differencefp(object, minstep, maxstep, size)

integer*4 object
integer*4 minstep
integer*4 maxstep
integer*4 size

Description

The difference fingerprint is specially designed for reaction processing, but it does work for molecules and paths derived from molecules. For a molecule, this function generates a normal fingerprint (identical to dt_fp_generatefp(3)).

For a reaction, the function generates the paths as described for normal fingerprints. It keeps track of the total count of each path in the reactants and the total count of each path in the products. If the count of a given path changes, that bit gets set on in the resulting fingerprint.

The result is a fingerprint where a bit is set only for paths which change in the reaction. Note that this fingerprint does not distinguish removal versus addition of a path and hence does not distinguish forward versus reverse reactions.

The parameters are as described in dt_fp_generatefp(3).

Return Value