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149. CARTCORD: Cartesian Coordinates for Lattice Atoms in a
Crystal
by Marcel Kopp, Crystallography Laboratory, University of Pittsburgh and Mellon Institute, Pittsburgh, Pennsylvania 15213 Given the few crystallographic parameters of a lattice, one often needs the coordinates of many lattice atoms for further processing, such as lattice summations or determination of active-site orientations.This program can provide these. The orthonormal Cartesian system in which one wants the coordinates may be quite arbitrarily positioned with respect to the crystallographic axes. One may want a picture of the structure or the distances and directions between selected atoms, the angles between them, and the perpendiculars and binormals to them.Program CARTCORD, together with its subroutines EULER, HISTOGRM, and DISTAXES, can provide this information. FORTRAN 63 (CDC 1604/3600) Lines of Code: 1458 Recommended Citation: M. Kopp, QCPE 11, 149 (1969). |