'Best Centre' of a coordination polyhedron 
Steffen Weber, 1999

I wrote this program on the request of Dr.Leithe-Jasper. The implemented equations for obtaining the centroid coordinates are taken from: Acta Cryst. (1996), B52, 78-81, T.B.Zunic and E.Makovicky

In addition to the centroid coordinates it calculates the centre of gravity of a given polyhedron (the average centre). Both the centroid and the centre of gravity are given in cartesian and crystallographic coordinates. For the latter the unit cell dimensions have to be specified. The cartesian atom coordinates are read from a simple ASCII file with only xyz values for one atom per line. You may also type the values directly into the table, but I recommend to create a file with notepad or any other editor. Make sure the number of atoms in the text field natom is correct.

After both centers have been calculated (centroid and centre of gravity) all distances from those centers to each atom are calulated and listed in columns 4 and 5 of the table. When you exit the program a file centroid.out is created with the last content of the table including the distances.

This program requires the Java interpreter JDK1.2 or higher.

download Centroid


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