Author: semor
Date: Tue Feb 17 15:33:44 2009
New Revision: 8814
URL: http://svn.gna.org/viewcvs/relax?rev=8814&view=rev
Log:
Merged revisions 8800-8812 via svnmerge from
svn+ssh://semor@xxxxxxxxxxx/svn/relax/1.3
........
r8800 | bugman | 2009-02-15 06:50:39 -0500 (Sun, 15 Feb 2009) | 5 lines
Debugged the __minimise_bc_data() method.
The calculated Q-factors for the RDC and PCS were completely incorrect!
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r8801 | bugman | 2009-02-15 06:51:13 -0500 (Sun, 15 Feb 2009) | 3 lines
Removed some debugging print outs.
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r8802 | bugman | 2009-02-15 08:44:38 -0500 (Sun, 15 Feb 2009) | 3 lines
Added the Ca atom of GLU 3.
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r8803 | bugman | 2009-02-15 08:45:10 -0500 (Sun, 15 Feb 2009) | 3 lines
Some fixes for the test_read_pdb_internal1() and
test_read_pdb_scientific1() system tests.
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r8804 | bugman | 2009-02-15 08:54:29 -0500 (Sun, 15 Feb 2009) | 3 lines
When finding attached atoms, the radius of atoms assumed to be bonded has
been increased to 2 Angstrom.
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r8805 | bugman | 2009-02-15 13:05:15 -0500 (Sun, 15 Feb 2009) | 5 lines
Modified how the generic peak intensity file is detected.
The change is that if no other formats are detected, relax falls back to
the generic format.
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r8806 | bugman | 2009-02-16 05:34:05 -0500 (Mon, 16 Feb 2009) | 3 lines
The RDC data is now formatted for Pales, to check the synthetic test model
and relax.
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r8807 | bugman | 2009-02-16 05:45:40 -0500 (Mon, 16 Feb 2009) | 3 lines
Modified the print out to remove the broken Eigenvalue sum and add the
Saupe order matrix.
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r8808 | bugman | 2009-02-16 08:22:13 -0500 (Mon, 16 Feb 2009) | 3 lines
Added a debugging print out.
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r8809 | bugman | 2009-02-17 04:08:28 -0500 (Tue, 17 Feb 2009) | 5 lines
Modified the NH bond length to be 1.041 Angstrom.
This is from Ottiger, M. and Bax A., J. Am. Chem. Soc. (1998), 120,
12334-12341.
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r8810 | bugman | 2009-02-17 04:56:07 -0500 (Tue, 17 Feb 2009) | 5 lines
Modified the NH bond length to be 1.041 Angstrom in the system test script.
This is from Ottiger, M. and Bax A., J. Am. Chem. Soc. (1998), 120,
12334-12341.
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r8811 | bugman | 2009-02-17 05:03:19 -0500 (Tue, 17 Feb 2009) | 3 lines
Added comments saying what the gyromagnetic ratio constants used in Pales
are.
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r8812 | bugman | 2009-02-17 05:22:03 -0500 (Tue, 17 Feb 2009) | 3 lines
Added the Pales output file.
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Added:
branches/relax_disp/test_suite/shared_data/align_data/CaM/pales.in
- copied unchanged from r8812,
1.3/test_suite/shared_data/align_data/CaM/pales.in
branches/relax_disp/test_suite/shared_data/align_data/CaM/pales.out
- copied unchanged from r8812,
1.3/test_suite/shared_data/align_data/CaM/pales.out
Modified:
branches/relax_disp/ (props changed)
branches/relax_disp/generic_fns/spectrum.py
branches/relax_disp/generic_fns/structure/internal.py
branches/relax_disp/physical_constants.py
branches/relax_disp/specific_fns/n_state_model.py
branches/relax_disp/test_suite/shared_data/align_data/CaM/generate_data.py
branches/relax_disp/test_suite/shared_data/align_data/CaM/synth_rdc
branches/relax_disp/test_suite/shared_data/structures/1F35_N_H_molmol.pdb
branches/relax_disp/test_suite/system_tests/scripts/align_fit.py
branches/relax_disp/test_suite/system_tests/structure.py
[This mail would be too long, it was shortened to contain the URLs only.]
Modified: branches/relax_disp/generic_fns/spectrum.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/generic_fns/spectrum.py?rev=8814&r1=8813&r2=8814&view=diff
Modified: branches/relax_disp/generic_fns/structure/internal.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/generic_fns/structure/internal.py?rev=8814&r1=8813&r2=8814&view=diff
Modified: branches/relax_disp/physical_constants.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/physical_constants.py?rev=8814&r1=8813&r2=8814&view=diff
Modified: branches/relax_disp/specific_fns/n_state_model.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_fns/n_state_model.py?rev=8814&r1=8813&r2=8814&view=diff
Modified:
branches/relax_disp/test_suite/shared_data/align_data/CaM/generate_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/align_data/CaM/generate_data.py?rev=8814&r1=8813&r2=8814&view=diff
Modified: branches/relax_disp/test_suite/shared_data/align_data/CaM/synth_rdc
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/align_data/CaM/synth_rdc?rev=8814&r1=8813&r2=8814&view=diff
Modified:
branches/relax_disp/test_suite/shared_data/structures/1F35_N_H_molmol.pdb
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/structures/1F35_N_H_molmol.pdb?rev=8814&r1=8813&r2=8814&view=diff
Modified: branches/relax_disp/test_suite/system_tests/scripts/align_fit.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/scripts/align_fit.py?rev=8814&r1=8813&r2=8814&view=diff
Modified: branches/relax_disp/test_suite/system_tests/structure.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/structure.py?rev=8814&r1=8813&r2=8814&view=diff
r8814 - in /branches/relax_disp: ./ generic_fns/ generic_fns/structure/ specific_fns/ test_suite/shared_data/align_data/CaM/...