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Relax 1.3.3

384 bytes added, 17:57, 20 September 2014
User function HTML manual links.
 
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<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.write.html results.write() ] and [http://www.nmr-relax.com/manual/results.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.
<section begin=bugfixes/>
* A failure of the minimisation set() function has been fixed.
* The [http://www.nmr-relax.com/manual/reset.html reset() user function ] now works again.
* Fixes to the relax data store methods add(), to_xml() and from_xml().
* 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.save.html state.save() ] no longer fails after running [http://www.nmr-relax.com/manual/state.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.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.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]).
<section end=bugfixes/>
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