New version of SYMMOL by Tullio Pilati and Alessandra Forni

[L. Cranswick]

There is a new version of SYMMOL by Tullio Pilati and Alessandra Forni
(if you downloaded a version before Monday 4th November 3pm UK time,
download again as there was a new bugfix update)

SYMMOL symmetrizes a group of atoms whose coordinates, either
orthogonal or oblique, are given in input. It prints out informations
about the given set of atoms and informations concerning its symmetry:
the symmetrized orthogonal coordinates together the point group (PG),
the labels and the equivalent positions. Some quantities showing the
goodness-of-fit are also printed: the rms on the coordinates, the
molecular rms, the maximum deviation of the coordinates of the atom from
the symmetrized ones and the continuous symmetry measure (CSM) for the
whole PG and for the single elements of the PG.

While the SYMMOL homesite has restricted access due to new security
policies on that website, but the CCP14 mirrors are freely accessible:

UK: http://www.ccp14.ac.uk/ccp/web-mirrors/symmol/~pila/
CA: http://ccp14.sims.nrc.ca/ccp/web-mirrors/symmol/~pila/
US: http://ccp14.semo.edu/ccp/web-mirrors/symmol/~pila/

A zipped version of the entire distribution as fortran code
and example files are included under the filename of
symmol.zip

-----------

Lachlan.

--
-----------------------
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Birkbeck University of London and Daresbury Synchrotron Laboratory
Postal Address: CCP14 - School of Crystallography,
Birkbeck College,
Malet Street, Bloomsbury,
WC1E 7HX, London, UK
Tel: (+44) 020 7631 6850 Fax: (+44) 020 7631 6803
E-mail: l.m.d.c...@dl.ac.uk Room: B091
WWW: http://www.ccp14.ac.uk/

[longph...@gmail.com]

Dear Sir (Madam),
My name is Long Duong Van. I am grateful to you for sharing this code. However, I couldn't compile it. I tried with "gfortran symmol.f", but I received the error:
"
symmol.f:331.72:

pause 'brent exceed maximum iterations'
1
Warning: Deleted feature: PAUSE statement at (1)
symmol.f:2461.1:

di ognuna di queste quattro matrici fare l'equivalente con -z!!!!!
1
Error: Non-numeric character in statement label at (1)
symmol.f:2461.1:

di ognuna di queste quattro matrici fare l'equivalente con -z!!!!!
1
Error: Unclassifiable statement at (1)
"

Could you please help me for this trouble?
Thank you in advance!

Long Van Duong


Vào 05:40:01 UTC+7 Thứ Ba, ngày 05 tháng 11 năm 2002, L. Cranswick đã viết: