Difference between revisions of "Relax 3.3.3"

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(→‎CHANGES file: Updated the metadata from the CHANGES file.)
(→‎Features: Updated the feature list, copying from the CHANGES file.)
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* Implemented the lib.geometry.vectors.vector_angle_atan2() relax library function.  This is for calculating the inter-vector angle using the more numerically stable atan2() formula.
 +
* Implemented the lib.geometry.vectors.vector_angle_acos() relax library function.  This is used to calculate the inter-vector angle using the arccos of the dot product formula.  The function has been introduced into the relax library as the calculation is repeated throughout relax.
 +
* Expanded the basis sets for the align_tensor.matrix_angles user function to allow the correct inter-tensor angles to be calculated.  This includes the standard inter-matrix angles via the arccos of the Euclidean inner product of the alignment matrices in rank-2, 3D form divided by the Frobenius norm of the matrices, irreducible spherical tensor 5D basis set {A-2, A-1, A0, A1, A2}, and the unitary 9D basis set {Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz} (all of which produce the same result).
 +
* Expanded the basis sets for the align_tensor.svd user function to allow the correct singular values and condition number to be calculated.  This includes the irreducible spherical tensor 5D basis set {A-2, A-1, A0, A1, A2} and the unitary 9D basis set {Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz} (both of which produce the same result).
 +
* Added the angle_units and precision arguments to the align_tensor.matrix_angles user function to allow either degrees or radians to be output and the number of decimal points to be specified.
 +
* Added the precision argument to the align_tensor.svd user function to allow the number of decimal points for the singular values and condition number to be specified.
 +
* Updated the align_tensor.display user function to output the irreducible spherical harmonic weights.  This is the alignment tensor in the {A-2, A-1, A0, A1, A2} notation.
 
<section end=features/>
 
<section end=features/>
  

Revision as of 12:53, 24 November 2014


Description

This is a major feature and bugfix release. It fixes a failure when loading relaxation data and adds Python 3 support for using the NMRPipe showApod software. Features include a large expansion for the align_tensor.matrix_angles and align_tensor.svd user functions to support the standard inter-matrix angles, the unitary 9D vector notation {Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz}, and the irreducible spherical tensor 5D basis set of {A-2, A-1, A0, A1, A2} for correctly calculating the inter-tensor angles, singular values and condition numbers.


Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).


CHANGES file

Version 3.3.3
(24 November 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.3.3


Features

  • Implemented the lib.geometry.vectors.vector_angle_atan2() relax library function. This is for calculating the inter-vector angle using the more numerically stable atan2() formula.
  • Implemented the lib.geometry.vectors.vector_angle_acos() relax library function. This is used to calculate the inter-vector angle using the arccos of the dot product formula. The function has been introduced into the relax library as the calculation is repeated throughout relax.
  • Expanded the basis sets for the align_tensor.matrix_angles user function to allow the correct inter-tensor angles to be calculated. This includes the standard inter-matrix angles via the arccos of the Euclidean inner product of the alignment matrices in rank-2, 3D form divided by the Frobenius norm of the matrices, irreducible spherical tensor 5D basis set {A-2, A-1, A0, A1, A2}, and the unitary 9D basis set {Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz} (all of which produce the same result).
  • Expanded the basis sets for the align_tensor.svd user function to allow the correct singular values and condition number to be calculated. This includes the irreducible spherical tensor 5D basis set {A-2, A-1, A0, A1, A2} and the unitary 9D basis set {Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz} (both of which produce the same result).
  • Added the angle_units and precision arguments to the align_tensor.matrix_angles user function to allow either degrees or radians to be output and the number of decimal points to be specified.
  • Added the precision argument to the align_tensor.svd user function to allow the number of decimal points for the singular values and condition number to be specified.
  • Updated the align_tensor.display user function to output the irreducible spherical harmonic weights. This is the alignment tensor in the {A-2, A-1, A0, A1, A2} notation.


Changes


Bugfixes


Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:


Announcements

If you would like to receive announcements about new relax versions, please subscribe to the relax announcement mailing list. This list only receives ~10 emails per year. It is archived at the SourceForge archives and in The Mail Archive.


See also

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