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Conversion between fractional and Cartesian coordinates
The "Tools/Crystallography tools/" menu item allows
fractional coordinates used in crystallographic measurements to be converted
into Cartesian coordinates, and conversely, using data on unit cell: a, b, c, a,
b, g.
To convert fractional coordinates to Cartesian,
firstly
open a .xyz file with fractional coordinates of the molecule, or import the
coordinates from the clipboard using Coord mode. The molecule will appear
distorted. Then select "Tools/Crystallography tools/recount fractional
to Cartesian" and type the cell parameters. Conversion of Cartesian
coordinates into fractional is done in the same way.
The button "Apply current structure as .cif file" allows
one to visualize the lattice vectors, cell borders, or duplicate the unit
cell.
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