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Changes

Relax 4.0.0

13 bytes removed, 21:28, 6 October 2020
→‎Changes: Minfx link fix.
* Updated the CaM frame order test model superimposition script. The [http://www.nmr-relax.com/manual/structure_superimpose.html structure.superimpose user function] is now correctly called. The output log file has been added to the repository as it contains the correct translation and Euler rotation information needed for the test models.
* Parameter update for the isotropic cone CaM frame order test model optimisation script. The Euler angles for the rotation about the motional pivot have been replaced by the translation vector and Euler angle CoM rotation parameters.
* Fix for a number of the frame order models which do not have parameter constraints. The [http://www.nmr-relax.com/api/4.0/specific_analyses.frame_order.parameters-module.html#linear_constraints linear_constraint() function] was returning A, b = [], [] for these models, but these empty numpy arrays were causing the [https://gna.org/projects/{{minfx/ homepage}} minfx library] to fail. These values are now caught and the constraint algorithm turned off in the [http://www.nmr-relax.com/api/4.0/specific_analyses.frame_order.api.Frame_order-class.html#minimise minimise() specific API method].
* Increased the precision of all the data in the CaM frame order test data generation base script. These have all been converted from float16 to float64 numpy types.
* Fix for the RDC error setting in the CaM frame order test data generation base script. The rdc_err data structure is located in the interatomic data containers, no the spin containers.
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