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SVN archive Commit Log


Commit Date  
[r19716] by bugman

Created a directory for the results of the CPMGFit program using Hansen's truncated CPMG data.

The script 'cpmgfit.py' has been added to create the input files for CPMGFit and execute the
program. The input and batch files have been added to the repository as well.

2013-05-23 17:22:07 Tree
[r19715] by bugman

Created the Relax_disp.test_hansen_cpmgfit_input system test.

This is for checking the operation of the relax_disp.cpmgfit_input user function conversion of
Flemming Hansen's CPMG R2eff values into input files for CPMGFit. A relax state file containing the
results of an analysis of an 'R2eff' model analysis of the truncated data has been added to the test
suite data to speed up the test and to check the loading of dispersion state files.

2013-05-23 17:21:38 Tree
[r19714] by bugman

Added support for interfacing with Art Palmer's CPMGFit program.

The two new user functions relax_disp.cpmgfit_input and relax_disp.cpmgfit_execute have been created
to interface with CPMGFit. The first creates the per spin system CPMGFit input files as well as a
batch script for executing CPMGFit with all the input files. The second bypasses the batch script
and allows CPMGFit to be executed from within relax. This mimics the palmer and dasha user
functions. The back end code is in the new specific_analyses.relax_disp.cpmgfit module.

2013-05-23 17:21:05 Tree
[r19713] by bugman

Fix for the setup of the relaxation dispersion GUI analysis.

The base method add_execute_relax() has been renamed to add_execute_analysis().

2013-05-23 17:20:21 Tree
[r19712] by bugman

Fixes for the LM63 dispersion CPMG model.

The 'r2' model parameter is now an array as there is one R2 value per magnetic field strength. And
the 'rex' parameter has been renamed to 'phi_ex' and is scaled quadratically with the field strength
within the optimisation target function.

2013-05-23 17:18:00 Tree
[r19711] by bugman

Added a script to the test suite shared data for analysing the truncated Hansen CPMG data.

2013-05-23 17:17:08 Tree
[r19710] by bugman

Speedup for the relaxation dispersion system tests which use Flemming Hansen's CPMG data.

The system test script now reads the truncated data files (of only residues 70 and 71) to minimise
the time required to read the data and store it in the relax data store.

2013-05-23 17:15:10 Tree
[r19709] by bugman

Created basic SVG and PNG graphics for the spectrometer user function class.

The spectrometer is black so as not to offend Bruker, Varian, or Jeol users by avoiding a colour
from one of these companies.

2013-05-23 17:13:09 Tree
[r19708] by bugman

Modified the spectrometer.frequency user function so that a frequency list and count is stored.

These are the new cdp.spectrometer_frq_list and cdp.spectrometer_frq_count variables. This will
allow various parts of relax which assemble frequency information to be simplified and made more
consistent.

2013-05-23 17:11:08 Tree
[r19707] by bugman

Merged the frq.set and temperature user functions into the new spectrometer user function class.

The frq.set user function is now called spectrometer.frequency and temperature is now
spectrometer.temperature. To match these changes, the cdp.frq variable is now called
cdp.spectrometer_frq.

2013-05-23 16:43:23 Tree
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