[sdpd] McMaille beta version 0.9

[Armel Le Bail <alb...@cristal.org>]

Hello,

Faster than expected, (2 days job) but incomplete (cubic case
only ;-), here is the new promised software for indexing by Monte
Carlo : McMaille
                 http://www.cristal.org/ftp/McMaille.zip

Below is the readme.txt file.

Well, it works quite fine, at least if your compound is cubic.

Improvements will follow soon for less symmetrical cells.

Best,

Armel

=======================================================
McMaille is a program for indexing by Monte Carlo
(Maille in french = cell in english)
========================================================

The 2-theta peak positions extracted from a peak hunting program are
used together with the intensities in order to build a pseudo powder
pattern to which are compared patterns calculated from the cell parameters
proposed by a Monte Carlo process. The calculated intensities are
adjusted by a Le Bail fit. The best cells are refined, more or less.
This is similar to the (still unavailable ?) software by B.M. Karuki
et al., J. Synchrotron Rad. 6. (1999) 87-92, though the latter uses
a genetic algorithm.
                                                  Armel Le Bail
                                                  September 2002
=====================================================

McMaille should work with MS Windows 95/98/NT/2000/XP

The present version can only find cubic cells, that's a beginning ;-).
Let the cub.hkl file in the same directory as McMaille.exe as well
as your .dat files.

Data are quite simple - see the 3 .dat files attached - one example below :

You may add any comment line, provided it starts by !

! Title line
Test on a cubic cell  - Monte Carlo
! Wavelength and NGRID (if NGRID=O : Monte Carlo, if 1 : Grid search, if 2 
: both)
0.79764 0
! Symmetry codes (1=cub, 2=hex, 3=tetrag, 4=ortho, 5=monoc, 6=tric), run if 
1, nothing if 0
1 0 0 0 0 0
! U, V, W, NSTEP (Caglioti law and number of steps above the FWHM)
0.0 0.0 0.004 4
! Pmin, Pmax (= min and max cell parameters)
5. 25.
! N of Monte Carlo events and Rp max (solutions below Rp max will be printed)
2000  0.3
! Couples of 2-theta and intensities (limit = 20-30, no more than 50 please)
      3.419    1154.8
      4.839   17132.7
      5.929   21795.5
      7.656     429.1
      8.390     951.0
      9.061   20957.1
      9.690    2684.7
     10.280  119990.8
     11.369   20816.3
     11.877   16299.9
     12.362    3645.6
     13.283    2150.1
     13.721    2088.4
     14.147    7096.5
     14.559   15208.5
     14.960   16078.5
     15.350    7581.7
     15.731    2201.8
     16.106    2884.6
     16.251     466.3
     16.470    2392.6
     16.828    1243.9
     17.177    2537.4
     17.520     491.6
     17.856    3441.9
     18.188     339.0
     19.144     364.9
======================================================



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