                          GLASSVIR  
          ----------------------------------------
             A program for preparing VRML-1 files 
            for 3D visualization of RMCA modelling

               by Armel Le Bail (April - 1997)
                 Version 1.0 (32 bits) for PC
                under Windows 95 and probably NT
          -----------------------------------------

Purpose of the program
----------------------
To read a configuration file (.cfg) from a RMCA modelling (glass or
other), then to create 3D VRML-1 files (.wrl) containing polyhedra
for a selected atom pair, which can be examined further with a VRML
viewer like VRweb or Live3D (see below). This program is better suited
for materials with exclusive environments (oxides, fluorides ...).

For information on RMCA, see :
         http://www.studsvik.uu.se/rmc/rmchome.htm

For information on VRML as related to crystallography see :
         http://fluo.univ-lemans.fr:8001/vrml/intvrml.html

Recommended viewers for the VRML-1 files are :
         VRweb  : a standalone viewer available at
                        http://www.iicm.edu/vrweb
         Live3D : the plug-in delivered with Nestcape 3 or 4 

Running the program
-------------------
The glassvir.zip file contains
               glassvir.exe    :    the executable
               glassvir.txt    :    the present manual
               rmc1045.cfg     :    one test file

The program is executed either by a double click on glassvir.exe
from the explorer or inside a DOS box opened in the directory
containing it by typing "glassvir".

The configuration file (.cfg) to be examined should be in the same 
directory as the executable.

When the program is started, you will have to give responses to
a few questions, like for the following rmc1045.cfg test file :

---------------------------------------------------------------------
 Neighbours and VRML files output (A. Le Bail, 1997)

 Configuration file (no extension) ? rmc1045
 There are  10 pairs of different atoms
 which one do you want to select ? 9
 which central and neighbouring atoms ? 3 4
 Minimum and maximum bond lengths ? 0 2.15
 Do you want a smaller box ? No=0, yes=1 0    -> if you type 1, see below
 Extending the box along x, y, z by ?
   +0.05 to +0.1 recommended : 0.

 warning, this old file will be deleted :     -> not at the first
 rmc1045.imp                                  -> application


Calculating neighbours ...
----------------------------------------------------------------------

If you had choosen a smaller box, the dialog would be :

----------------------------------------------------------------------
 Neighbours and VRML files output (A. Le Bail, 1997)

 Configuration file (no extension) ? rmc1045
 There are  10 pairs of different atoms
 Which one do you want to select ? 9
 Which central and neighbouring atoms ? 3 4
 Minimum and maximum bond lengths ? 0 2.15
 Do you want a smaller box ? No=0, yes=1 1
 New xmin, xmax, ymin, ymax, zmin, zmax ?0.25 0.75 0.25 0.75 0.25 0.75
 warning, this old file will be deleted :
 rmc1045.imp


 Calculating neighbours ...
-----------------------------------------------------------------------

Then the DOS box is closed automatically at the end of
calculations (if it was opened by a double click from
the Windows Explorator).

Files (all ASCII) will be created in the same directory :

         po.wrl        VRML file with polyhedral rendering
         wi.wrl        VRML file with wireframe rendering
         glassvir.pov  POVRAY file for the aficionados (not tested yet)
         *.imp         Output giving the summary of neigbours for the
                       selected atom pair

Content of the file rmc1045.imp :
--------------------------------------------------------------------------
Calculation of neighbours in rmc1045                                                                         

 No. of atom types = 4

 Minimum bond lengths =   0.00000000E+000  0.00000000E+000  0.00000000E+000
  0.00000000E+000  0.00000000E+000  0.00000000E+000  0.00000000E+000
  0.00000000E+000  0.00000000E+000  0.00000000E+000
 Maximum bond lengths =   0.00000000E+000  0.00000000E+000  0.00000000E+000
  0.00000000E+000  0.00000000E+000  0.00000000E+000  0.00000000E+000
  0.00000000E+000  2.15000010  0.00000000E+000

 Type 3 - Type 4 neighbours:

          6       300   100.000

 Average coordination   6.00
 ---------------------------
--------------------------------------------------------------------------

The test file corresponds to a fluoride glass with formulation NaPbFe2F9,
with 150 Na and Pb atoms, 300 Fe atoms and 1350 F atoms, in this order in
the rmc1045.cfg configuration file :

Atom type :
     1     2     3     4
     Na    Pb    Fe    F   

Thus there are 10 atom pairs which are classified as :

Atom pairs :
     1     2     3     4     5     6     7     8     9     10
   Na-Na  Na-Pb Na-Fe Na-F  Pb-Pb Pb-Fe Pb-F  Fe-Fe Fe-F   F-F  

So that if you want to observe the Fe coordination with fluorine atoms,
you should select the ninth atom pair and this corresponds to the central
and neighbouring atoms number 3 and 4. This should clarify the responses
given to the questions asked above and recalled below :

which one do you want to select ? 9
which central and neighbouring atoms ? 3 4
Minimum and maximum bond lengths ? 0 2.15

These bond lengths allow to find exclusively FeF6 polyhedra in this
particular case.

More on the NaPbFe2F9 case at :
        http://fluo.univ-lemans.fr:8001/glasses/napbm2f9.html


WARNINGS :
----------
  -  Don't try to examine self atom pairs (1-1, 2-2, 3-3 etc)
  -  The limit is 10000 atoms involved in polyhedra
              for instance 2000 AX4 or 1000 AX9 or 500 AX19
              if you want more, try to ask for it
  -  AXn polyhedra are recognized for n = 3 to 20 included
           -  for n = 3, a triangle joining the X atoms is drawn
           -  for n > 3, a convex polyhedron, regarding the A central
                         atom is drawn, in principle
  -  This is a beta test version : call   lebail@univ-lemans.fr
           but remember this is a freeware, no guarantee is
           proposed. You may also ask for the FORTRAN 77 source.
  -  Verify time to time if there is not a new version at :
           http://fluo.univ-lemans.fr:8001/

TO DO NEXT :
------------

  - Colors have to be modified by hand (editing the .wrl files)
  - Perspective can only be changed by editing (you should
    know some VRML language...).


GLASSVIR was built on the basis of STRUVIR for which a tutorial and lot of
informations are available at :
           http://fluo.univ-lemans.fr:8001/vrml/struvir.html


Armel Le Bail
Laboratoire des Fluorures, CNRS UPRES-A 6010
Universite du Maine - Faculte des Sciences
Avenue Olivier Messiaen
72085 LE MANS Cedex 9
FRANCE

E-Mail    lebail@univ-lemans.fr
Web       http://fluo.univ-lemans.fr:8001/


