CRYSCON: a general crystallographic conversion program

This program is Shareware.  You may evaluate it for a reasonable time (30 days), but if you use it in earnest you must pay the registration fee of $60.  See the end of this file for registration details.

See the WWWeb site (www.shapesoftware.com) for more information about other Shape Software programs: ATOMS for drawing atomic structures; SHAPE for drawing crystal morphology; and VIBRATZ for normal-coordinate analysis of crystals and molecules.

CAPABILITIES

1) Data Entry. Data can be imported from and exported to several popular crystallographic file formats, through a "free-form" file input, or entered manually.

2) Tranformation of unit cell and atomic coordinates.  You can convert to a sub-cell or super-cell or simply translate to a different origin; or any combination of these.  When converting to a sub-cell the positions of presumably coincident or superimposed atoms are averaged, and when converting to a super-cell the extra symmetry-unique atoms which may be required are generated.  In any case the result is a set of symmetry-unique atoms for the target cell and symmetry, suitable for entry into crystallographic software such as Fourier analysis, least-squares refinement or structure drawing.

3) Change of symmetry in the same or different unit cells. You can convert to a sub- or super- symmetry group, or even a non-related space group. As in the case of cell transformation, new atoms are generated and/or old atoms are averaged as necessary, and the result is a set of symmetry-unique atoms for the target cell and symmetry.

4) Determination of the space group of the atoms in a unit cell, using the program FINDSYM, by H. T. Stokes and D. M. Hatch (not available for the Macintosh version).

5) Transformation of anisotropic temperature factors and atomic vectors (e.g. magnetic vectors) in cases of unit-cell reorientation.

6) Computation of bond lengths and angles in either the original or transformed structures.

7) Conversion of temperature factors among the different common isotropic and anisotropic forms.

8) Conversion of atomic parameters among several different crystallographic database and structure refinement formats.

9) Transformation of hkl index data, such as diffraction data.

10) Computation of powder diffraction intensitities and simulation of powder diffractograms.

11) Simulation of precession photographs.

INSTRUCTIONS

Instructions are in electronic (PDF) form in the file wxCryscon.PDF. The file actually duplicates the information in the on-line help file.  The PDF instructions may be printed out with a two-side printer, or in two passes on a one-side printer.

See especially the topic General Procedure for information on how to get started.

The sub-folder Samples has some examples - just Open these files, click on Transform in the Control Window (which appears as soon as the file is read in), and then click again on Transform in the dialog which appears to see the results of a calculation.

Other things which can be done are Bond Lengths and Angles (button in the Control Window or option in the Input menu) and Powder or Precession patterns (View menu).

IN CASE OF PROBLEMS

The best means of reporting problems is by email (support@shapesoftware.com).  If an import file fails to read in properly, please send a copy as an email attachment.

If you think CRYSCON is not giving correct results, please send a copy of the CRYSCON data file (.cco) which causes the problem.


REGISTRATION

You can order registration online through the Shopping Cart at www.shapesoftware.com.  Or, please send the registration information (below) to the following address.  Payment of $60 may be by VISA, MasterCard or American Express, or by any type of check or money order in U.S. dollars, payable on a U.S. bank or U.S. Government.

Shape Software
521 Hidden Valley Road
Kingsport TN 37663 USA
Phone:  (423) 239-4771
Fax:  (423) 239-6360 
    or (423) 239-3003
Email: support@shapesoftware.com
World Wide Web site: www.shapesoftware.com


Registration Information:

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