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SVN archive Commit Log


Commit Date  
[r8809] by bugman

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.

2009-02-17 09:08:28 Tree
[r8808] by bugman

Added a debugging print out.

2009-02-16 13:22:13 Tree
[r8807] by bugman

Modified the print out to remove the broken Eigenvalue sum and add the Saupe order matrix.

2009-02-16 10:45:40 Tree
[r8806] by bugman

The RDC data is now formatted for Pales, to check the synthetic test model and relax.

2009-02-16 10:34:05 Tree
[r8805] by bugman

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.

2009-02-15 18:05:15 Tree
[r8804] by bugman

When finding attached atoms, the radius of atoms assumed to be bonded has been increased to 2 Angstrom.

2009-02-15 13:54:29 Tree
[r8803] by bugman

Some fixes for the test_read_pdb_internal1() and test_read_pdb_scientific1() system tests.

2009-02-15 13:45:10 Tree
[r8802] by bugman

Added the Ca atom of GLU 3.

2009-02-15 13:44:38 Tree
[r8801] by bugman

Removed some debugging print outs.

2009-02-15 11:51:13 Tree
[r8800] by bugman

Debugged the __minimise_bc_data() method.

The calculated Q-factors for the RDC and PCS were completely incorrect!

2009-02-15 11:50:39 Tree
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