ESPOIR for Windows new release

Armel Le Bail lebail at aviion.univ-lemans.fr
Mon Jul 31 04:21:06 EST 2000


Dear Espoir users,

The first ESPOIR version (3.5) with a GUI for MS Windows
is now available.

The GUI was implemented by Marc Mileur in 2 months
(June-July 2000). It includes viewing of the pseudo powder
pattern regenerated from the structure factor amplitudes
(observed, calculated, difference). The structure models
are viewable by an easy link to RASMOL distributed in
the package (thanks to Roger Sayle).

The algorithm includes now automatic analysis of the fragment
or molecule connectivity, location of torsion angles and use of
these angles as variable parameters. Many new output files
were added, including VRML through the program STRUVIR
(included in ESPOIR), and .xyz files allowing to see
animations of the structure model evolution after every
accepted Monte Carlo move (by using CHIME, a plug-in for
Netscape or Internet Explorer, based on RASMOL). The set of
special positions was completed.

An exhaustive help file was elaborated for this version 3.5,
and the building of new .dat files is facilitated by a
documented template.dat file, though it is recommended to
copy an already existing .dat file and to adapt it to your own
case. Many examples show the various options ("scratch" or
molecule location mode) in action, including tetracycline
hydrochloride, Ibuprofen, Pyrene, methylfluorene and inorganic
compounds like TeI, CuVO3, Li3RuO4, forsterite...

The online manual (147 Ko) is at :
http://sdpd.univ-lemans.fr/sdpd/espoir/

The package (891 Ko) may be obtained as a zipped file at :
http://sdpd.univ-lemans.fr/ftp/espoir.zip
Installation just consists in unzipping the file on any directory,
and then run Espoir (no DLL, no change needed in the
autoexec.bat file), see the help first to "getting started".

The complete source code (741 Ko) needing the 2 compilers
MS Visual C++ 6 and Compaq Visual Fortran 6.1,
both working under MS Visual studio, is at:
http://sdpd.univ-lemans.fr/sdpd/espoir/sources.zip

The Fortran source code (110 Ko) for making a console
application, with same functionalities but with only
indirect drawing possibilities, is at :
http://sdpd.univ-lemans.fr/sdpd/espoir/oldsrc.zip

ESPOIR is distributed under the GNU General Public
License.
http://sdpd.univ-lemans.fr/sdpd/espoir/license.html

Best wishes,

Marc Mileur - marc.mileur at caramail.com
Armel Le Bail - alb at cristal.org








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