[sdpd] Indexing with McMaille version 4

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

Hi,

For those having the chance to be equipped with the
fastest multi core processors...

A new McMaille version is available at :
http://www.cristal.org/McMaille/McMaille-v4.html
or
http://www.cristal.org/McMaille/McMaille-v4.html

Main improvements in version 4.00  :
- parallelization for core duo (=dual core), quad core multiprocessors,
     fastest by 1.8 and 3.8 times, respectively, than single core,
- volumes examined in black box mode were enlarged,
- Bravais lattice identification,
- more help provided for the identification of the most plausible cell in 
the lists of possible hits (the most plausible cell is now proposed at the 
bottom of the output file with .imp extension),
- more clarity with shorter lists of cells (cutted to the 20 best of them)
- new lists ordered by best figure of merit (FoM) F(20) and M(20) and by 
the Rp-based special McMaille FoM (McM20) taking account of the Bravais 
lattice and level of symmetry.

This Rp-based new McMaille FoM   McM20 is calculated, for 20
observed lines, as :
               McM20 = [100./(Rp*N20)] * Brav * Sym
where
   Rp is the profile R factor as defined by H. Rietveld
   N20 is the number of possibly existing lines up to the 20th
       observed line (for a P lattice).
   Brav is a factor equal to 6 for F and R Bravais lattices, 4 for I,
       2 for A, B, C and 1 for P.
   Sym is a factor equal to 6 for a cubic or a rhombohedral cell,
       4 for a trigonal/hexagonal/tetragonal cell, 2 for an
       orthorhombic cell, and 1 for a monoclinic or triclinic cell.

Anyway, the single-processor version benefits of these
improvements as well.

Best wishes,

Armel Le Bail

PS1 - It is time to ask for McMaille other interesting modifications,
before I work on another subject... if you have ideas.

PS2 - Parallelization was made by inserting OpenMP directives
in the Fortran code - Intel Visual Fortran compiler version 9.1.




 
Yahoo! Groups Links

<*> To visit your group on the web, go to:
    http://groups.yahoo.com/group/sdpd/

<*> Your email settings:
    Individual Email | Traditional

<*> To change settings online go to:
    http://groups.yahoo.com/group/sdpd/join
    (Yahoo! ID required)

<*> To change settings via email:
    mailto:sdpd-digest...@yahoogroups.com 
    mailto:sdpd-fullfeatured...@yahoogroups.com

<*> To unsubscribe from this group, send an email to:
    sdpd-unsubscribe...@yahoogroups.com

<*> Your use of Yahoo! Groups is subject to:
    http://docs.yahoo.com/info/terms/