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Relax 1.2.10

464 bytes added, 15:29, 21 September 2014
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* More advanced selection of spin systems or residues is possible through the use of the Boolean operators 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'.
* Addition of a sample script for the creation a LaTeX longtable of the model-free results.
* The rows of the model-free and reduced spectral density results files are no longer truncated for deselected spin systems, hence all data is now stored in the results file. ([https://gna.org/bugs/?8059 see bug #8059])
<section end=features/>
* Spin systems are now identified when deselected by the 'eliminate()' user function.
* The model-free Molmol cutoff for fast and slow motions has been changed from 100 to 200 ps.
* For the clarification of [https://gna.org/bugs/?8059 bug #8059 ] a RelaxNoTensorError is raised instead of returning None when no diffusion tensor data is present.* The Scons target 'source_dist' now creates and GPG signs both the 'tar.bz2' and 'zip' source distribution packages. ([https://gna.org/task/?4087 see task #4087])
<section end=changes/>
<section begin=bugfixes/>
* The C modules can now be compiled on Mac OS X. ([https://gna.org/bugs/?7670 see bug #7670])* The order of the proton and heteronucleus dimensions and number of header lines in the XEasy text file is now automatically detected. ([https://gna.org/bugs/?7676 see bug #7676])* The 'full_analysis.py' script now throws a RelaxError if only one round of optimisation of the global model has been executed. ([https://gna.org/bugs/?7787 see bug #7787])* The model selection of the global model in the 'full_analysis.py' script has been fixed. ([https://gna.org/bugs/?7863 see bug #7863])* Monte Carlo simulations no longer fail if the local tm global model has been selected in the 'full_analysis.py' script. ([https://gna.org/bugs/?7875 see bug #7875])* The Monte Carlo simulation data in the model-free results file is now correctly read back into the program. ([https://gna.org/bugs/?7755 see bug #7755])* The Monte Carlo simulation state used to be turned on after reading a results file containing simulations. ([https://gna.org/bugs/?7890 see bug #7890])* After reading model-free results files, model selection would fail as the heteronucleus and proton data structures did not exist. ([https://gna.org/bugs/?7891 see bug #7891])
* The model-free Molmol fast correlation time macro (te < 100 ps and tf) no longer sets the bond length to zero when no parameter is present.
* The docstring fetching Scons target no longer fails. ([https://gna.org/bugs/?8182 see bug #8182])* The model-free 'S2 difference stored in a new run' test of the test suite now passes. ([https://gna.org/bugs/?8183 see bug #8183])* The 'source_dist' Scons target now works on MS Windows. ([https://gna.org/bugs/?7678 see bug #7678])* The MS Windows BAT file execution failure "python: can't open file 'C:\Program': [Errno 2] No such file or directory" has been fixed. ([https://gna.org/bugs/?8201 see bug #8201])* The reading in of the results files from relax versions 1.2.0 to 1.2.9 in which deselected spin system lines are truncated now works. ([https://gna.org/bugs/?8248 see bug #8248])
<section end=bugfixes/>
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