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PARST96
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software section
PARST96 is a program for the calculation of a variety of structural parameters
from atomic coordinates, from X-ray, neutron, theoretical calculations...
It is written in Fortran 77, thus can be compiled on a variety of
machines as long as they possess a Fortran compiler.
See J. Appl. Crystallogr. 1995, 659.
The available files are:
- PARST96.FOR for the analysis of the molecular geometry,
- PARSTCIF.FOR to create a CIF from the output of PARST
- PREP93.FOR to create the input file for PARST from the *.lst
output file of SHELXL-93
- ORDRIFL.FOR to check the Laue class and systematic extinctions
- CHANGDAT.FOR to modify: (1) the *.hkl file of intensities, or (2)
the file *.ins input of SHELXL-93, or (3) the file input for PARST
- CSDPARS.FOR to create the input file for PARST from an FDAT file
of Cambridge Structural Database.
The description of
what these programs do and how to use them is given as comments at the
head of the source codes.
The source files can be compiled directly on a PC under DOS, or
on a UNIX machine working in foreground or, with smal changes, in
background. Compilation can be carried out also on every machine
equipped with suitable FORTRAN77 compiler. Binaries for DOS are also
available.
How to get the program?
It is possible to get the FORTRAN codes of these programs by
anonymous ftp, here, at
ftp.lmcp.jussieu.fr in the directory
pub/sincris/software/structure/parst96 or at
ipruniv.cce.unipr.it, directory pub/nardelli.
To know how to use ftp, please read the corresponding section of
the index of programs.
Mario Nardelli
Dipartimento di Chimica Generale ed Inorganica
Chimica Analitica e Chimica Fisica
Universita degli Studi di Parma
Centro CNR per la Strutturistica Diffrattometrica
Viale delle Scienze 78
I-43100 Parma Italy
e-mail:
nardelli@ipruniv.cce.unipr.it
Please send your comments and your suggestions to Yves
Epelboin, epelboin@lmcp.jussieu.fr
.
Last update October 29 1996 Y.E.
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de l'Education Nationale
