svn+ssh://bugman@.../svn/relax/trunk
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r26151 | tlinnet | 2014-10-06 02:39:43 +0200 (Mon, 06 Oct 2014) | 3 lines
Inserted a check in systemtest Relax_disp.test_dx_map_clustered, that a call to minimise.calculate() should be the same as the file stored with the clustered chi2 value.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26152 | tlinnet | 2014-10-06 02:39:46 +0200 (Mon, 06 Oct 2014) | 3 lines
Made initial preparation to loop over clustered spins and ids for minimise.calculate() call.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26153 | tlinnet | 2014-10-06 02:39:48 +0200 (Mon, 06 Oct 2014) | 3 lines
Implemented looping over spin-clusters when issuing a minimise.calculate().
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26154 | tlinnet | 2014-10-06 02:39:50 +0200 (Mon, 06 Oct 2014) | 3 lines
Made back_calc_r2eff() in optimisation module use the spin and id list 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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r26155 | tlinnet | 2014-10-06 02:39:51 +0200 (Mon, 06 Oct 2014) | 3 lines
Fix for graph plotting functionality to send spins as list of one spins.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26156 | tlinnet | 2014-10-06 02:39:53 +0200 (Mon, 06 Oct 2014) | 3 lines
Fix for calling back_calc_r2eff with the new argument keywords, and use list of spin and spind ids.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26157 | tlinnet | 2014-10-06 02:39:55 +0200 (Mon, 06 Oct 2014) | 3 lines
Fix for synthetic script calling back_calc_r2eff() with old arguments and to use list of spin containers and ids.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26158 | tlinnet | 2014-10-06 02:45:16 +0200 (Mon, 06 Oct 2014) | 3 lines
Inserted last test in test_dx_map_clustered, to check out the written chi2 values are as expected.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26159 | tlinnet | 2014-10-06 05:19:08 +0200 (Mon, 06 Oct 2014) | 3 lines
Moved the looping over cluster spin ids into its own function in the API.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26160 | tlinnet | 2014-10-06 05:19:11 +0200 (Mon, 06 Oct 2014) | 3 lines
Added the selection string for all the cluster ids to be parsed back as well.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26161 | tlinnet | 2014-10-06 05:19:13 +0200 (Mon, 06 Oct 2014) | 3 lines
Made the value set function, set values to all spins, if it is a global parameter.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26162 | tlinnet | 2014-10-06 05:19:15 +0200 (Mon, 06 Oct 2014) | 3 lines
Moved teh skipping of protons away from looping function.
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues.
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r26163 | tlinnet | 2014-10-06 05:50:02 +0200 (Mon, 06 Oct 2014) | 7 lines
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.
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