[sdpd] Espoir version 2

[Armel Le Bail <armel... @fluo.univ-lemans.fr>]

Dear all,

The ESPOIR version 2 software will be released in a few days.
Major improvements are :

   -  Fit possible on a pseudo powder pattern regenerated from
        the extracted "|Fobs|" - this allows keeping the whole
        set of extracted structure factors, and speed is enhanced
        if compared to a fit on the true pattern. Moreover, the
        step is variable : indexed on the FWHM.
   -  Option of minimal interatomic distances reinserted.
   -  Special positions considered.
   -  Molecular replacement method by rotation + translation
        of (only) one fragment (molecule location).

Test files for molecular replacement will be :
         pyrene (from X-ray data)
         1-methylfluorene (without C14)
         cimetidine (from synchrotron data)
         SDPDRR sample II (tetracycline hydrochloride)
            test successful without considering the Cl atom
         SDPDRR sample I (cobalt amine)
            test successful by just searching for a CoN5O octahedra 

Introduction of the possibility to cope with several
fragments simultaneously, and with torsion angles, will
be for version 3, maybe.

The code will continue to be distributed (GNU license)
together with an executable for PC.

Rendez-vous in a few days. 
Armel Le Bail - Universite du Maine, Laboratoire des Fluorures,
CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
http://www.cristal.org/