relax / SVN archive Commit Log

Commit	Date
[r21924] by tlinnet Fix for wrong use of relax_fit.relax_time instead of relax_disp.relax_time. Work in progress for Support Request #3044, (https://gna.org/support/index.php?3044) - Load spins from SPARKY list.	2013-12-10 08:51:04	Tree
[r21923] by bugman Created the new Relax_disp.test_ns_r1rho_3site system test. This was copied from the Relax_disp.test_ns_r1rho_3site_linear test and modified to use the new 'NS R1rho 3-site' model synthetic data.	2013-12-09 17:08:58	Tree
[r21922] by bugman Created synthetic R1rho dispersion data for the 'NS R1rho 3-site' model. This is a simple modification of the data for the 'NS R1rho 3-site linear' model. The k_AC parameter was simply changed from 0 to 1000. The cpmg_fit software was used to create the data. Both cpmg_fit and relax results have been updated to the new model.	2013-12-09 17:00:12	Tree
[r21921] by tlinnet Modified analysis script for example data of R1rho. Work in progress for Support Request #3083, (https://gna.org/support/index.php?3083) - Addition of Data-set for R1rho analysis.	2013-12-09 16:49:50	Tree
[r21920] by tlinnet Added system test for the analysis of optimisation of the Kjaergaard et al., 2013 Off-resonance R1rho relaxation dispersion experiments using the 'DPL' model. Work in progress for Support Request #3083, (https://gna.org/support/index.php?3083) - Addition of Data-set for R1rho analysis.	2013-12-09 16:49:49	Tree
[r21919] by tlinnet Added the RMSD determined via showApod for the 69 experiments. Work in progress for Support Request #3083, (https://gna.org/support/index.php?3083) - Addition of Data-set for R1rho analysis.	2013-12-09 16:49:35	Tree
[r21918] by bugman Updated the Relax_disp.test_ns_r1rho_3site_linear system test so it now passes. The chi-squared value is not exactly zero as there are numerical differences between relax and cpmg_fit due to different approaches being used.	2013-12-09 16:37:16	Tree
[r21917] by bugman Updated the relax results for the Fyn SH3 R1rho dispersion data. This is for the recent changes to the 'NS R1rho 2-site' dispersion model.	2013-12-09 16:33:28	Tree
[r21916] by bugman Modified the 'NS R1rho 2-site' dispersion model to match the 'NS R1rho 3-site' models. The 6D evolution matrix indices have been rearranged to match the 9D matrix indices. The tilt angle for the initial magnetisation is no longer that for the average offset but that of state A, as was changed for the 'NS R1rho 3-site' models earlier (r21911). The system test was therefore updated for the slightly different behaviour.	2013-12-09 16:30:16	Tree
[r21915] by bugman Updated the relax results for the synthetic data of the 'NS R1rho 3-site linear' dispersion model.	2013-12-09 16:21:19	Tree

[r21924] by tlinnet

Fix for wrong use of relax_fit.relax_time instead of relax_disp.relax_time.

Work in progress for Support Request #3044, (https://gna.org/support/index.php?3044) - Load spins from SPARKY list.

2013-12-10 08:51:04

[r21923] by bugman

Created the new Relax_disp.test_ns_r1rho_3site system test.

This was copied from the Relax_disp.test_ns_r1rho_3site_linear test and modified to use the new
'NS R1rho 3-site' model synthetic data.

2013-12-09 17:08:58

Tree

[r21922] by bugman

Created synthetic R1rho dispersion data for the 'NS R1rho 3-site' model.

This is a simple modification of the data for the 'NS R1rho 3-site linear' model. The k_AC
parameter was simply changed from 0 to 1000. The cpmg_fit software was used to create the data.
Both cpmg_fit and relax results have been updated to the new model.

2013-12-09 17:00:12

Tree

[r21921] by tlinnet

Modified analysis script for example data of R1rho.

Work in progress for Support Request #3083, (https://gna.org/support/index.php?3083) - Addition of Data-set for R1rho analysis.

2013-12-09 16:49:50

Tree

[r21920] by tlinnet

Added system test for the analysis of optimisation of the Kjaergaard et al., 2013 Off-resonance R1rho relaxation dispersion experiments using the 'DPL' model.

Work in progress for Support Request #3083, (https://gna.org/support/index.php?3083) - Addition of Data-set for R1rho analysis.

2013-12-09 16:49:49

Tree

[r21919] by tlinnet

Added the RMSD determined via showApod for the 69 experiments.

Work in progress for Support Request #3083, (https://gna.org/support/index.php?3083) - Addition of Data-set for R1rho analysis.

2013-12-09 16:49:35

Tree

[r21918] by bugman

Updated the Relax_disp.test_ns_r1rho_3site_linear system test so it now passes.

The chi-squared value is not exactly zero as there are numerical differences between relax and
cpmg_fit due to different approaches being used.

2013-12-09 16:37:16

Tree

[r21917] by bugman

Updated the relax results for the Fyn SH3 R1rho dispersion data.

This is for the recent changes to the 'NS R1rho 2-site' dispersion model.

2013-12-09 16:33:28

Tree

[r21916] by bugman

Modified the 'NS R1rho 2-site' dispersion model to match the 'NS R1rho 3-site' models.

The 6D evolution matrix indices have been rearranged to match the 9D matrix indices. The tilt angle
for the initial magnetisation is no longer that for the average offset but that of state A, as was
changed for the 'NS R1rho 3-site' models earlier (r21911). The system test was therefore updated
for the slightly different behaviour.

2013-12-09 16:30:16

Tree

[r21915] by bugman

Updated the relax results for the synthetic data of the 'NS R1rho 3-site linear' dispersion model.

2013-12-09 16:21:19

Tree

relax SVN archive

Molecular dynamics by NMR data analysis

SVN archive Commit Log