Trusted, Bureaucrats
4,223
edits
Changes
m
Switch to the {{gna link}} template to remove dead Gna! links.
* Added multi-processor support for Monte Carlo simulations. This simply involves accessing the multi-processor box singleton and running the processor.run_queue() method within the pipe_control.minimise.minimise() function. This currently does nothing as the processor queue is always empty. But if the code in the specific_analyses package is modified to add slave commands to the processor but not execute the run_queue() method, then the Monte Carlo simulations will be automatically parallelised.
* Updated the [http://www.nmr-relax.com/manual/spectrum_error_analysis.html spectrum.error_analysis user function] backend to use the lib.statistics.std() function. This simplifies the code. It affects only the peak intensity error analysis when spectra have been replicated.
* Created the Structure.test_bug_21187_corrupted_pdb system test to catch [https://gna.org/bugs/?21187 bug #21187]. The bug was reported by [https://{{gna link|url=gna.org/users/mab |text=Martin Ballaschk]}}.
* Bug fix for the specific analysis API _data_init_spin() method. This is used for the API init_spin() method. This is a latent bug which does not affect any of the current analyses in relax. It was discovered in the relaxation dispersion branch.
* Addded a new is_queued() method to the Processor object of the multi package. This allows the Processor object for the uni and mpi4py multi-processor to be queried to see if any slave commands have been queued.
* Fix for latex bibtex string 'cp' instead of 'cj'. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* Another fix for bibtex string 'cp' instead of 'cj'. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* Fix for [https://gna.org/bugs/?21187 bug #21187 - the corrupted PDB issue with protons atom numbers of zero]. The bug was reported by [https://{{gna link|url=gna.org/users/mab |text=Martin Ballaschk]}}. The fix was to allow for spin containers in the relax data store to have the same atom number, as long as the atom names are different.
* Modified the Monte Carlo simulation printout behaviour for the minimisation related user functions. This is to help in fixing [https://gna.org/bugs/?21190 bug #21190]. This includes the [http://www.nmr-relax.com/manual/calculate.html calculate], [http://www.nmr-relax.com/manual/grid_search.html grid_search], and [http://www.nmr-relax.com/manual/minimise.html minimise] user functions. The new multi-processor is_queued() method is used to determine if the optimisation code of the specific analysis has queued rather than run the calculations. If queued, the 'Simulation X' text will not be printed out. This avoids printing out all the text at the start before anything has happened. The specific multi-processor optimisation code must provide it's own printouts when each calculation is complete.
<section end=bugfixes/>