Dear Gary Thompson,
thanks for your efforts! I think this looks very promising, and I would very
much like to use this module. However, I experience problems when trying to
install it, hope you can help me.
I try to install by executing install_dist.sh:
--------------------
[jtn@fe2 xcamshift_1.0_linux_x86_64]$ /bin/sh ./install_dist.sh .
/home/jtn/xplor-nih-2.33
installing xcamshift:
distribution directory: .
installation directory: /home/jtn/xplor-nih-2.33
cp: cannot stat `./test_data': No such file or directory
testing distribution...
Traceback (most recent call last):
File "<string>", line 1, in <module>
File "./python/test/test_suite.py", line 17, in <module>
from test.test_segment_manager import Test_segment_manager
File "/home/jtn/xplor-nih-2.33/python/test/test_segment_manager.py", line 20,
in <module>
from utils import Atom_utils
File "/home/jtn/xplor-nih-2.33/python/utils.py", line 21, in <module>
from cython.fast_segment_manager import Segment_Manager
ImportError: No module named fast_segment_manager
PyInterp::command: error executing: >execfile('./python/test/test_suite.py')<
-----------------------------
Something went wrong, and it appears to me that cython was not properly
installed; the cython dir is empty except for the __init__.py and .pyo files.
Should I install cython myself?
Hope you can help me,
best wishes,
Jakob
Jakob Toudahl Nielsen, post doc
Laboratory for Biomolecular NMR Spectroscopy
inSPIN, Center for Insoluble Protein Structures
Department of Chemistry, University of Aarhus and
Interdisciplinary Nanoscience Center (iNANO)
Gustav Wieds Vej 14, DK-8000 Aarhus C, Denmark
Office: 1593-227
Phone: +45 871 56654 (office) & 2993 8501 (cell)
________________________________
Fra: [email protected] [[email protected]] på
vegne af Gary Thompson [[email protected]]
Sendt: 17. maj 2015 21:51
Til: xplor-nih
Emne: [Xplor-nih] xcamshift 1.0 release
Dear All
I would like to announce the availability of XCamShift (XCS) v1.0, an xplor-nih
compatible version of the Camshift chemical shift forcefield. To quote from
the manual
• It is very thoroughly tested against the original camshift implementation in
almost
and has a large and full test suite which checks that XCS produces
results that are
identical with those form camshift in almost.
• XCS uses cython to give a forcefield with native performance written in python
• XCS provides extensions against the standard camshift forcefield including
the ability to carry out
ensemble calculations, weighting of shift terms and variable well
widths to allow for variation in
statistical errors in measured chemical shift.
• XCS is modular and individual chemical shift terms can be re weighted during
calculations and there
is scope for whole components of the force field [e.g hydrogen
bonding, aromatic ring currents etc]
to be modified or replaced independently.
• XCS provides simple human readable files defining the components of the force
field.
• XCS is open source and is free software under the Library Gnu Public License
(LGPL)
The website is at http://locsmith.github.io/xcamshift/ and has links for
downloads of x86_64 builds for linux and osx are available along with the
source code.
enjoy
regards
gary
--
-------------------------------------------------------------------
Dr Gary Thompson [Leeds Biological NMR Facility]
Astbury Centre for Structural Molecular Biology,
University of Leeds,
Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024
email: [email protected]<mailto:[email protected]>
Fax +44-113-3431935
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