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User function HTML manual links.
* The test_suite.clean_up.deletion() function can now handle the case of missing files and directories. This problem was occurring in the relax_disp branch for some of the system tests.
* Created the is_int() and is_num() functions for the lib.check_types module.
* The [http://www.nmr-relax.com/manual/value_write.html value.write user function ] can now properly handle non-numeric data types. This allows the spin specific model name to be written to file, or any other string defined in the specific analysis PARAMS data object.
* The multi-processor section of the manual is now labelled in the correct position.
* Created a special GUI analysis element for floating point numbers. This allows for user input of floating point numbers into one of the GUI analysis tabs. If the input is not a number, the original value will be restored.
* Created the pipe_control.spectrometer.get_frequency() function for returning the frequency for a given ID.
* The pipe_control.spectrum.add_spectrum_id() function now returns silently if the ID already exists.
* Improvements to the [http://www.nmr-relax.com/manual/pymol_view.html pymol.view ] and [http://www.nmr-relax.com/manual/molmol_view.html molmol.view ] user functions for finding the PDB files. Now the possibility that this is being run from a results subdirectory is taken into consideration. If the file cannot be found, the os.pardir parent directory is added to the start of the relative path and the file checked for.* The [http://www.nmr-relax.com/manual/rdc_read.html rdc.read user function ] will now skip all lines of the RDC file starting with '#'. To include molecule identifiers at the start of the line will now require quotation marks.
* Shifted the RDC and PCS assembly methods from the main class to the data module for the N-state analysis.
* Created the pipe_control.mol_res_spin.is_pseudoatom() function to simplify pseudo-atom handling.
* Updated the menthol long range RDC data file to include pseudo-atom member distances.
* Renamed the interatomic_loop() function 'selected' argument to 'skip_desel'. This is to match the spin_loop() function arguments.
* The [http://www.nmr-relax.com/manual/interatom_unit_vectors.html interatom.unit_vectors user function ] now calculates the unit vectors for deselected containers. This is useful for pseudo-atom handling where the interatomic containers to the pseudo-atom members have already been deselected.
* Updated the value checking for the N_state_model.test_absolute_rdc_menthol system test. The pseudo-atoms are now properly handled so the result is now much better.
* The stereochemistry auto-analysis can now accept a file of interatomic distances. This is for better pseudo-atom support.
* Created the pipe_control.rdc.setup_pseudoatom_rdcs() function. This is used to make sure that the pseudo-atom interatomic systems (the containers from heternucleus to pseudo-atom and heteronucleus to pseudo-atom members) are properly set up. It will deselect the interatomic containers if incorrectly set up or if they are not part of the main pair.
* Added quotation marks around a number of spin IDs with molecule names in some RDC data files. This is for the N-state model population model data used in the test suite.
* The [http://www.nmr-relax.com/manual/rdc_read.html rdc.read ] and [http://www.nmr-relax.com/manual/j_coupling_read.html j_coupling.read ] user functions now ignore all lines starting with the # character. This is to remove all comment lines silently. Therefore if spin IDs are used which contain the molecule name, then they should be wrapped in quotation marks.
* Updated a number of RDC test suite data files to have quotation marks around the spin IDs. This is to allow the molecule identifier to be present while not being mistaken for a comment line.
* Updated some of the RDC data files used in the frame order system tests. The spin IDs are now in quotation marks as the molecule name is included. This is to prevent the line being removed as a comment.
<section begin=bugfixes/>
* Fix for [https://gna.org/bugs/?21233 bug #21233 - the missing mpi4py multi-processor messages]. When multiple commands were being sent to one slave, the captured IO was being overwritten by each executed command. Therefore the slave would only return the printouts from the last command.
* Fix for a fatal bug in the rarely used [http://www.nmr-relax.com/manual/structure_add_atom.html structure.add_atom user function]. The position argument in the user function definitions was incorrectly defined causing the user function to be non-functional. The 'float_object' argument type is now supported in the GUI.
* Fix for the N-state model _target_fn_setup() method for when no PCS data is present.
* Bug fix for the lib.structure.mass.centre_of_mass() function warning when the element is not known. This warning was buggy and resulted tracebacks.