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Added Gromacs links.
* Modified the [http://www.nmr-relax.com/api/4.0/pipe_control.structure.main-module.html#assemble_structural_coordinates assemble_structural_coordinates() method] to return more information. This is from the [http://www.nmr-relax.com/api/4.0/pipe_control.structure.main-module.html pipe_control.structure.main module]. The <code>lists</code> boolean argument is now accepted which will cause the function to additionally return the object ID list per molecule, the model number list per molecule, and the molecule name list per molecule.
* The [http://www.nmr-relax.com/manual/structure_pca.html structure.pca user function] now creates graphs of the PC projections. This includes PC1 vs. PC2, PC2 vs. PC3, etc.
* Added the [http://www.gromacs.org/ Gromacs ] PCA results for the distribution.pdb file. This includes a script used to execute all parts of Gromacs and all output files.* Updated the Gromacs PCA results for the [http://manual.gromacs.org/documentation/5.1.1/ReleaseNotes/index.html newest Gromacs version (5.1.1)Gromacs version].
* Created an initial [http://www.nmr-relax.com/api/4.0/test_suite.system_tests.structure.Structure-class.html#test_pca Structure.test_pca system test]. This executes the new [http://www.nmr-relax.com/manual/structure_pca.html structure.pca user function], and checks if data is stored in <code>cdp.structure</code>.
* Improved the graphs in the backend of the [http://www.nmr-relax.com/manual/structure_pca.html structure.pca user function]. The graphs are now clustered so that different models of the same structure in the same data pipe are within one graph set. The graph header has also been improved.
* Expanded the [http://www.nmr-relax.com/api/4.0/test_suite.system_tests.structure.Structure-class.html#test_pca Structure.test_pca system test] checks to compare to the values from [http://www.gromacs.org/ Gromacs].
* A weighted mean structure can now be calculated. This is for the [http://www.nmr-relax.com/api/4.0/lib.structure.statistics-module.html#calc_mean_structure calc_mean_structure() function] of the [http://www.nmr-relax.com/api/4.0/lib.structure.statistics-module.html relax library module lib.structure.statistics]. Weights can now be supplied for each structure to allow for a weighted mean to be calculated and returned.
* Added support for <code>observer</code> structures in the [http://www.nmr-relax.com/manual/structure_pca.html structure.pca user function]. This allows a subset of the structures used in the PC analysis to have zero weight so that these structures can be used for comparison purposes. The <code>obs_pipes</code>, <code>obs_models</code>, and <code>obs_molecules</code> arguments have been added to the user function front end. The backend uses this to create an array of weights for each structure. And the [http://www.nmr-relax.com/api/4.0/lib.structure.pca-module.html lib.structure.pca functions] use the zero weights to remove the observer structures from the PC mode calculations.
