svn+ssh://bugman@.../svn/relax/trunk
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r26167 | tlinnet | 2014-10-06 17:07:49 +0200 (Mon, 06 Oct 2014) | 3 lines
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.
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r26168 | tlinnet | 2014-10-06 17:07:54 +0200 (Mon, 06 Oct 2014) | 5 lines
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.
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r26169 | tlinnet | 2014-10-06 17:07:55 +0200 (Mon, 06 Oct 2014) | 3 lines
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.
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r26170 | tlinnet | 2014-10-06 17:07:57 +0200 (Mon, 06 Oct 2014) | 11 lines
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.
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r26171 | tlinnet | 2014-10-06 17:21:32 +0200 (Mon, 06 Oct 2014) | 3 lines
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.
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r26172 | tlinnet | 2014-10-06 18:03:28 +0200 (Mon, 06 Oct 2014) | 3 lines
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.
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r26173 | tlinnet | 2014-10-06 18:03:30 +0200 (Mon, 06 Oct 2014) | 3 lines
Fix for looping performed twice in relax_disp API model_loop().
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26174 | tlinnet | 2014-10-06 18:03:32 +0200 (Mon, 06 Oct 2014) | 10 lines
Removed unused proton reference in relax_disp API calculate().
There is though some problems with these tests:
F 1.93 s for Relax_disp.test_korzhnev_2005_15n_dq_data
F 2.01 s for Relax_disp.test_korzhnev_2005_1h_mq_data
F 1.93 s for Relax_disp.test_korzhnev_2005_1h_sq_data
It is unsure where these comes from.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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