The Portable CMPR & LOGIC programs

Introduction

CMPR is a multipurpose program that can be used for displaying diffraction data, manual- & auto-indexing, peak fitting and other nifty stuff. I started writing this program as a replacement for a program by the same name that was part of my VAX Powder Suite package. This version of CMPR has evolved to have many features not present in the VAX program. I consider CMPR to be my "swiss army knife" for diffraction. Any useful manipulation that I need that does have a good home elsewhere will probably end up in CMPR.

The LOGIC program also dates back to the Powder Suite package. It was used to locate entries in the ICDD-JCPDS PDF-2 powder diffraction database that match specifed conditions, i.e. contain certain elements and not others, have peaks in certain locations, but do not have peaks in certain other locations. The LOGIC program invented the multiple-criteria database view of the JCPDS database that is now the basis for the ICDD's PDF-4 product. However, the PDF-2 database is no longer distributed in the NIST AIDS*83 format so LOGIC can no longer be used in its current form. That might change someday if a database of powder diffraction peaks positions (and possibly intensities) becomes available.

CMPR runs on all common computer platforms, and most uncommon ones, provided Tcl/Tk and BLT are ported (see Installation Instructions, below). Most development work is now done on the Mac, with minimal testing on Windows, but the author will do his best to keep the program operating pretty much identically on Windows, Linux and the Mac, provided that users (that means you) report bugs. See the CMPR Trac site for more information.

Program Documentation

The use of each program is documented in separate web pages: CMPR and LOGIC.

Reference

If you want to cite CMPR in a project, the reference is
• Toby, B. H. "CMPR - a powder diffraction toolkit," Journal of Applied Crystallography 38, 1040-1041 (2005).
The Thompson-ISI index does not tabulate this paper, for a note or paper where space is at premium, skip this.

More important is to cite the auto-indexing programs, if you use them.

ITO:

Visser, J.W., J. Appl. Cryst. 2,89 (1969).,

DICVOL06:

Boultif, A. and Louër D., J. Appl. Cryst. 24, 987-993 (2004);

DICVOL91:

Boultif, A. and Louër D., J. Appl. Cryst. 24, 987-993 (1991).

N-TREOR:

Werner, P.-E.; Eriksson, L. and Westdahl, M., J. Appl. Cryst. 18, 367-370 (1985).

Acknowledgments

CMPR and LOGIC incorporate a number of FORTRAN/C programs written by others. Further, some of the programs written by me incorporate code from other people's programs, or were inspired by looking at code from others. Here are some of the sources:

• The reflection generation code traces back to the NIST AIDS*83 program (C. Hubbard, J. Stalick, A. Mighell & others),
• space group extinctions from NRC symmetry codes (A. C. Larson),
• peak fitting uses GPLSFTA (D. Cox, W. Hamilton, L. Finger & many others),
• Gaussian smoothing/peak search routines were supplied by R. Harlow and A. McGhie.
• Sections in LOGIC were inspired by the work of Ray Goehner, Mary Garbauskas, Gerry Johnson and Richard Harlow. Many subroutines used to parse and display PDF-2 (AIDS*83) entries were written by Mark Holomany.
The CMPR program provides a user interface to several auto-indexing programs that were written by other authors:
• The ITO autoindexing program was written by Jan W. Visser [J. Appl. Cryst. 2,89 (1969)], with contributions from Robin Shirley and Jerry G. Johnson, Jr. (Manual).
• the DICVOL06 autoindexing program was written by Boultif, A. and Louër D. [J. Appl. Cryst. 24, 987-993 (2004)]; the DICVOL91 autoindexing program was written by A. Boultif and D. Louër, [J. Appl. Cryst. 24, 987-993 (1991)] (Manual).
• the N-TREOR autoindexing program was written by Per-Erik Werner, L. Eriksson and M. Westdahl [J. Appl. Cryst. 18, 367-370 (1985)]. Note that the newest version of N-TREOR is usually found in the EXPO package (C. Giacovazzo et al.) (Manual).

Mailing List

If you use CMPR and want to get occasional e-mails on updates and discuss upgrades, you are encouraged to join the CMPR mailing list using the previous link.

Installation Instructions

Instructions for installing CMPR are covered on the CMPR Trac site, with separate sections for Windows, Mac OS X, Linux, and other UNIX platforms.

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Neither the author nor the U.S. Government makes any warranty, expressed or implied, or assumes any liability or responsibility for the use of this information or the software described here. Brand names cited here are used for identification purposes and do not constitute an endorsement by NIST.

Brian Toby (brian.toby@anl.gov)
$Revision: 421 $ $Date: 2010-09-03 14:58:59 -0500 (Fri, 03 Sep 2010) $