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Molecular dynamics by NMR data analysis
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SVN archive Commit Log
| Commit | Date | |
|---|---|---|
|
[r26162]
by
tlinnet
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. |
2014-10-06 03:19:15 | Tree |
|
[r26161]
by
tlinnet
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. |
2014-10-06 03:19:13 | Tree |
|
[r26160]
by
tlinnet
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. |
2014-10-06 03:19:11 | Tree |
|
[r26159]
by
tlinnet
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. |
2014-10-06 03:19:08 | Tree |
|
[r26158]
by
tlinnet
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. |
2014-10-06 00:45:16 | Tree |
|
[r26157]
by
tlinnet
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. |
2014-10-06 00:39:55 | Tree |
|
[r26156]
by
tlinnet
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. |
2014-10-06 00:39:53 | Tree |
|
[r26155]
by
tlinnet
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. |
2014-10-06 00:39:51 | Tree |
|
[r26154]
by
tlinnet
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. |
2014-10-06 00:39:50 | Tree |
|
[r26153]
by
tlinnet
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. |
2014-10-06 00:39:48 | Tree |
