relax SVN archive

svn+ssh://semor@.../svn/relax/1.3

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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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