Menu

SVN archive Commit Log


Commit Date  
[r25761] by bugman

Created an initial Frame_order.test_frame_order_pdb_model_ensemble system test.

This is to check the operation of the frame_order.pdb_model user function when an ensemble of
structures is encountered. However as this uses a very minimal number of user functions to set up
the system, a number of other minor bugs will probably be uncovered.

2014-09-12 07:35:32 Tree
[r25760] by bugman

Created set of files for the axis permutation of the torsionless isotopic cone frame order model.

2014-09-11 19:56:47 Tree
[r25759] by tlinnet

Implemented the writing out of a "grace2images.py" script file, when performing auto analysis of exponential fits.

2014-09-11 19:31:48 Tree
[r25758] by tlinnet

Implemented a method to automatically find dublicates of spectrum in exponential fit.

This is to ease the user intervention for error analysis, if this has been forgotten.

2014-09-11 19:31:46 Tree
[r25757] by tlinnet

In the systemtest Relax_fit.test_curve_fitting_height_estimate_error(), moved the auto-detection of replicated spectra
into the manual method.

This is to prepare for auto-mated detection of replicates.

2014-09-11 19:31:45 Tree
[r25756] by tlinnet

In the auto analysis of exponential fitting, changed the minimisation method from simplex to newton, to speed-up the fitting.

This is for master Monte-Carlo simulations.

2014-09-11 19:31:43 Tree
[r25755] by tlinnet

Added systemtest Relax_fit.test_curve_fitting_height_estimate_error() for the manual and automated analysis of exponential fit.

This is to prepare for new methods in the auto analysis protocol.

2014-09-11 19:31:38 Tree
[r25754] by bugman

Fix for the axis permutation protocol in the frame order auto-analysis.

This would fail if a results file for the permuted model already exists as the pipe.copy user
function call was being performed too early.

2014-09-11 18:30:12 Tree
[r25753] by bugman

Simplified the optimisation in the axis permutation part of the frame order auto-analysis.

Only the last, highest quality setting is used for optimisation.

2014-09-11 17:57:46 Tree
[r25752] by bugman

Modified the frame order auto-analysis.

The axis permutation algorithm is now performed on all isotopic cone and pseudo-ellipse models.
This is just in case the non-global minima was found in the original optimisation. The isotropic
cone models possess two local minima whereas the pseudo-ellipse models possess three local minima.

2014-09-11 17:52:47 Tree
Older >
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.