relax SVN archive

Fix for references to "spin" in optimisation.back_calc_r2eff().

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.

Removed the checking of MODEL_LIST_MMQ, and spin.isotope from optimisation.back_calc_r2eff(), since this check is already covered.

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.

Initial try to fix unit test test_value_set_r1_rit().

The problem is, that no spin-id can be generated, since the spins are created manually,

"
File "/sbinlab2/tlinnet/software/NMR-relax/relax_trunk/pipe_control/mol_res_spin.py", line 1498, in generate_spin_id_unique
if res and res.name != None and mol._res_name_count[res.name] > 1:
AttributeError: 'MoleculeContainer' object has no attribute '_res_name_count'
"

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.

Updated the API set_param_values() function to use model_loop() to get the spin_ids from the cluster.

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.

Removed then function loop_cluster_ids() from dispersion API().

This should be implemented elsewhere.

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.

In the dispersion API calculate(), used the API function model_loop() to loop over the clusters instead.

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.

Added a BMRB NMR-STAR formatted deposition file for the OMP model-free data for reference.

This is because there are no other NMR-STAR formatted files in the relax sources.

Fix for the pipe_control.exp_info.bmrb_write_software() function.

This was broken back at r26071 (http://article.gmane.org/gmane.science.nmr.relax.scm/23822). The
variable name change of software.name to software.software_name was not applied to the
pipe_control.exp_info module. This caused a few of the Bmrb system tests to fail.

Fix for bug #22563 (https://gna.org/bugs/?22563).

This is the NS MMQ 2-site dispersion model running at 32-bit precision and not 64-bit as it should
be. The numpy.complex64 32-bit types have been replaced by numpy.complex128 in the
lib.dispersion.ns_mmq_2site module.

Inserted some testing lines for making a dx_map, either global clustered or as a free spin.

There is a big difference which dx map you get.

It illustrates beautiful, the effect of clustering things together.

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.