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RSS All releases tagged major feature release

Release Notes: Changes include a comprehensive tutorial added to the manual that shows the dispersion analysis in the GUI, improved PDB chain ID support, a new mode for running a relax script and then entering the prompt UI mode, multiple file reading by the spectrum.read_intensities user function, and improvements to the relaxation dispersion analysis. A number of major bugs in the dispersion analysis concerning different relaxation delay times for different experiments and for improved handling of the offset have also been fixed. A number of important GUI bugs have also been fixed.

Release Notes: This release adds support for reading 3D structures of organic molecules from Gaussian log files, the new lib.periodic_table and lib.nmr modules, the 'NS MMQ 3-site linear', 'NS MMQ 3-site', 'NS R1rho 3-site linear', and 'NS R1rho 3-site' relaxation dispersion models, R1rho dispersion data sets where multiple offsets and multiple spin-lock fields have been collected for each spin, the loading of spins directly from peak lists, and the reading of NMRPipe seriesTab files.

  •  28 Nov 2013 23:36

Release Notes: This release adds relaxation dispersion analysis. This support is complete and includes almost all analytic and numeric relaxation dispersion models in existence. It includes support for single, zero, double, and multiple quantum CPMG data and off-resonance R1rho data. An automated protocol has been developed to simplify the analysis, and a GUI has been designed around this auto-analysis. Relaxation dispersion calculations have been parallelized at the spin cluster and Monte Carlo simulation level for speed.

  •  07 Aug 2013 17:26

Release Notes: This release marks a major shift of relax towards becoming a scientific computing environment specialized for the study of molecular dynamics using experimental biophysical data. It is designed to be a replacement for numerical computational environments such as GNU Octave, MATLAB, Mathematica, Maple, etc. Most changes are for the power user, as they are in the backend. The infrastructure changes are comprehensive and include the reorganisation of most of the relax code base, a large expansion of the relax library, and general improvements and fixes throughout.

Release Notes: This is a major feature and bugfix release that marks the completion of the N-state model analysis implementation. The N-state model allows single structures or ensembles of static structures to be analyzed and compared using residual dipolar couplings (RDCs), pseudo-contact shifts (PCSs), and distance restraints via NOEs. In addition to alignment tensors, the populations or probabilities of each state can be optimized, as well as the position of the paramagnetic center when PCSs are used.

Release Notes: This is the Python super-compatibility release; relax will now run on Python 2.3 all the way to Python 3.3, a span of over 9 years of Python development. Some exceptions are Python 3.0 (as numpy and scipy are not compatible with that release), the execution of external programs in Python 2.3 not being supported, and the GUI currently not available on Python 3 due to the wxPython project not being compatible with this new Python design yet. A number of important bugfixes are also included.

  •  12 Jul 2012 22:45

Release Notes: This release introduces the new concept of a container for data linking two atoms or spins, the interatomic data design. This is for NMR data such as the magnetic dipole-dipole interaction between two spins (including relaxation and RDC data) and NOESY data. This design significantly extends relax's flexibility and opens up new analysis type possibilities. Additional features and changes include the update of the relax copyright license to GPLv3, support for absolute or signless RDCs, and elimination of many GUI bugs in MS Windows.

  •  13 Jun 2012 21:23

Release Notes: Features include a complete restructuring of the user functions with automatically generated front ends in all UIs, allowing all to be accessible from the GUI. The core of the specific analysis API has been redesigned to simplify adding new analysis types. The XML formatted save files have been redesigned for both numerical accuracy and readability. Data pipes can now be grouped into data bundles, and GUI analysis tabs are now associated with a specific bundle. BMRB export/import and support for Bruker Dynamics Centre relaxation data files are now tightly integrated into the GUI.

Release Notes: The relax manual has been significantly updated by completion of the model-free analysis chapter, the addition of GUI screenshots and descriptions, a description of Gary Thompson's multi-processor framework, and general updates and improvements. For those who install relax using the scons "install" target, the *.pyc and *.pyo files are now properly created for faster startup. The Bruker Protein Dynamics Centre user function "pdc" has been renamed "bruker". The Bruker and BMRB user functions have been added to the menu system. A test suite bug triggered via Fink has been eliminated.

  •  26 Apr 2012 15:51

Release Notes: This release focuses on more complete Mac OS X support and the prettifying all of the user interfaces (UIs). The new features include full Mac OS X support via fink and the Mac application DMG file (for Leopard, Snow Leopard and Lion with PPC, i386, and x86_64 CPUs), colored terminal output in the prompt/script UI modes, the ability to run the full relax test suite within the GUI mode, general improvements throughout the GUI, support for wxPython 2.9, faster program startup, improved formatting of the HTML version of the user manual, and expansion of the multi-processor framework.

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