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CalcMolExtents


Unit:SDL_cstruct
Class:TCTab
Declaration:function CalcMolExtents (var MinX, MinY, MaxX, MAxY,CentX, CentY: double): double;

The method CalcMolExtents calculates the dimensions of the drawing of a structure as it is stored in the connection table. The coordinates returned set up a rectangle which encloses the structure. If no structure at all or no graphics information is contained in the connection table, a rectangle is returned which covers the whole virtual screen (MinX=0, MaxX=10000, MinY=0, MaxY=7000). In addition,CalcMolExtents also calculates the average bond length of the molecule and the center of the molecule. The average bond length is returned as the function value.

Hint: The coordinates of the center of the molecule are calculated as the average of all atom coordinates. This is not necessarily equal to the half of the maximum extents.


Last Update: 2012-Oct-20