Trusted, Bureaucrats
4,228
edits
Changes
Fixes for the user function links.
<section begin=changes/>
* Internal relax cleanups by the addition of the specific model_loop() method - this should eliminate a series of potential hidden bugs.
* The [http://www.nmr-relax.com/manual/results.writeresults_write.html results.write] and [http://www.nmr-relax.com/manual/results.displayresults_display.html results.display] now only support XML output.
* More information is now extracted from the Modelfree mfout files.
* The version of the Modelfree program is checked and if it is an old, buggy version, relax will refuse to execute it.
* Many fixes for the support of Art Palmer's Modelfree program.
* The mapping of the global parameter space (diffusion tensor, etc.) for visualisation in OpenDX has been fixed.
* [http://www.nmr-relax.com/manual/state.savestate_save.html state.save] no longer fails after running [http://www.nmr-relax.com/manual/state.loadstate_load.html state.load] ([https://gna.org/bugs/?12437 bug #12437]).
* Sparky peak lists with the assignment '?-?' are now handled properly ([https://gna.org/bugs/?11913 bug #11913]).
* Error analysis in relaxation curve-fitting was incorrectly implemented with standard deviation rather than variance averaging ([https://gna.org/bugs/?12456 bug #12456]).
* The relax script is no longer overwritten if the log or tee file is not specified on the command line ([https://gna.org/bugs/?12498 bug #12498]).
* Missing RelaxError failure in the sequence handling code (found when trying to solve [https://gna.org/bugs/?12582 bug #12582]).
* A failure in the [http://www.nmr-relax.com/manual/results.writeresults_write.html results.write user function] has been fixed ([https://gna.org/bugs/?12582 bug #12582]).
* Model selection no longer fails if no model is ever selected.
* Model selection was failing if spins were deselected ([https://gna.org/bugs/?12591 bug #12591]).
* The directory name can now be part of the file name argument to [http://www.nmr-relax.com/manual/results.readresults_read.html results.read] ([https://gna.org/bugs/?12588 bug #12588]).
* Optimisation of only the diffusion tensor after calling [http://www.nmr-relax.com/manual/fix.html fix] was failing if some spins were deselected ([https://gna.org/bugs/?12607 bug #12607]).
* The internal PDB reader was failing when the PDB file contained CONECT records ([https://gna.org/bugs/?12637 bug #12637]).