Updated WinGX and GUI WinORTEP for MS-Windows by Louis Farrugia

L. Cranswick lzc at dl.ac.uk
Tue May 8 03:43:22 EST 2001


There are new updates of the WinGX single crystal suite 
Version 1.64.02 (May 7th, 2001) and GUI WinORTEP (v 1.071)
structure drawing and plotting software by Louis Farrugia.

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WinGX Issues fixed include:

(a) bug-fix in routine Create CIF. Both versions 1.64.00 and
    1.64.01 had a bug which gave a very non-standard output CIF
    with a ' ' instead of '.' for looped items. While this CIF
    was syntactically correct, it was not logically so and gave
    error flags with the CIF checking routines in PLATON.
(b) WTANAL - number of reflections allowed has been increased
    to 1.25 million to avoid array overflows.
(c) FOURIER - bug-fix in writing file for MCubesELD program
    with 3D-map option.
(d) the routine which reads the license file has been modified
    to alleviate problems with line-wrapping.
(e) bug-fix in SMART-SAINT import GUI.
(f) bug-fix in PROFIT/DREAR-Convert CAD4 reading CAD4 files.
(g) bug-fix in SIR92/97 GUI. Minor revamping of Solve menu.
    Use of version 1.04 of SIR97 is recommended

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GUI WinORTEP Issues fixed include:

(a) bug fix in routine which reads Fullprof files
(b) routine which reads the license file has been modified
    to alleviate problems with line wrapping.

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WinGX and GUI WinORTEP starting page:

WinGX mainpage:
   http://www.chem.gla.ac.uk/~louis/software/
CCP14 Mirrors:
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/

GUI WinORTEP mainpage:
   http://www.chem.gla.ac.uk/~louis/software/
CCP14 Mirrors:
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/

CCP14 based tutorial runthroughs:
  http://www.ccp14.ac.uk/tutorial/wingx/
  
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WinGX and GUI WinORTEP Licence page (recent licence files will
still work with the new updates):
(The software is freely available to Academics, students and 
not-for-profit researchers)

At Louis Farrugia's homepage:
 http://www.chem.gla.ac.uk/~louis/software/licenseform.html 

UK CCP14 mirror:
  http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/licenseform.html

Canadian CCP14 Mirror:
  http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/licenseform.html

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To use Shelx and Sir92/97 within WinGX you must already be a
registered of these software packages:

Shelx
  http://shelx.uni-ac.gwdg.de/SHELX/

Sir92/Sir97
  http://area.ba.cnr.it/IRMEC/SirWare_main.html

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Other software available via the WinGX webarea includes:

A windows port of Ton Spek's PLATON:
  (This version is updated frequently) 
   http://www.chem.gla.ac.uk/~louis/software/platon/
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/platon/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/platon/
   
A windows port of the DIRDIF:
  (the crystal structure solution package of Paul Beurskens 
    and coworkers.)
   http://www.chem.gla.ac.uk/~louis/software/dirdif/
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/dirdif/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/dirdif/
 
GUI Win STRUPLO
 (Program to produce polyhedral plots of Inorganic crystal 
  structures. An MS-Windows version of STRUVIR by Armel LeBail)
   http://www.chem.gla.ac.uk/~louis/software/struplo/
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/struplo/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/struplo/

THMA14c for PC
(TLS Thermal Motion Analysis program of Ken Trueblood and Emily 
Maverick. This is the latest version of the program)
   http://www.chem.gla.ac.uk/~louis/software/thma14/
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/thma14/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/thma14/

IUCr VALIDATE (A program to validate a CIF against the test 
              criteria used by the IUCr)
   http://www.chem.gla.ac.uk/~louis/software/iucrval/
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/iucrval/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/iucrval/

CROMER  (A Windows program to calculate anomalous dispersion 
and absorption coefficients for arbitary X-ray wavelengths)
   http://www.chem.gla.ac.uk/~louis/software/cromer/
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/cromer/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/cromer/

CIF2SX (included in WinGX)
  (Converts a CIF file to SHELX files (one for each data_ block))
   http://www.chem.gla.ac.uk/~louis/software/
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/

LAUE (included in WinGX)
  (Calculates R(int) values from a SHELX .HKL file for all Laue classes)
   http://www.chem.gla.ac.uk/~louis/software/
   http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/

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Lachlan.

-- 
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University 
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 365-8662   Fax:  (845) 365-8155 
E-mail: lachlan at ldeo.columbia.edu  WWW: http://www.ldeo.columbia.edu
       CCP14 Xtal Software Website: http://www.ccp14.ac.uk





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