relax SVN archive

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.

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.

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.

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.

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.

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.

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.

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.

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.

Fix for writing out point files, when only one point is used.

The code was testing for > 1 points to be present, before writing out point files.

Bug #22753 (https://gna.org/bugs/index.php?22753): dx.map does not work when only 1 point is used.