dt_calcxy

Daylight v4.9
Release Date: 1 February 2008

Name

dt_calcxy - compute planar coordinates for a depiction

Generic Prototype

dt_calcxy(dt_Handle) => dt_Boolean

C Prototype

#include "dt_depict.h"

dt_Boolean dt_calcxy(dt_Handle depiction)

FORTRAN Prototype

include 'dt_f_depict.inc'

logical dt_f_calcxy(depiction)

integer*4 depiction

Description

Sets atom coordinates and bond styles of the given depiction using an internal algorithm. The coordinates and styles are set according to the current attributes of the depiction and the underlying molecule or reaction. If any of these attributes change, the coordinates and styles ma become outdated. It is the programmers responsibility to recalculate them when necessary.

Atom coordinates that are specified with dt_setcoord(3) are preserved and only unspecified coordinates are set. There are two restrictions when partially specifying the layout: 1) all atoms with coordinates must be within the same substructure, and 2) ring systems must have all atoms or no atoms in the substructure. If the layout is partially specified and either of these two conditions are not met, then all atom coordinates are computed and set. In v4,82 and v4,83, the boolean "use_2d" Named Property for the depiction controlled whether or not specified coordinates are preserved. As of v4.9, dt_zerocoord(3) is used to "unspecified" atom coordinates.

Bond styles are determined by an implicit call to dt_setbondstyles(3).

Return Value