This is a relax source code issue which is only triggered by running the 'model-free.py' script with MC sims then running the 'modsel.py' script. The 'full_analysis.py' script will not be affected.
As for the computation time of the 'full_analysis.py' script, because of relax's high precision (its default precision is orders of magnitude greater than Modelfree4 and Dasha) and the use of the higher models m7 and m8, it does take a while. For example on a 160 residue protein using relaxation data collected at two field strengths, it took just over a week to finish calculations on a dual CPU, dual core Xeon 2.8 GHz system. This 'full_analysis.py' script implements a completely new protocol for obtaining the model-free description. Instead of starting with the diffusion tensor estimate, the first part of the protocol is the optimisation of the model-free parameters free of any global parameters. There are significant benefits to this approach, most of which I have explained in papers that I am in the process of getting published. These benefits should outweigh the disadvantage of the computation time. The full protocol is described in a flow diagram I have added to the relax manual (in the 1.2 and 1.3 lines). One last thing that is very important - the new model-free optimisation protocol embodied by the 'full_analysis.py' script requires relaxation data at a minimum of two field strengths. All of the problems that it solves depend on this. If single field strength data is input, garbage will be output :) Cheers, Edward On 11/22/06, Headey, Stephen <[EMAIL PROTECTED]> wrote:
Is this a data problem or a source problem? I'm also running full_analysis.py and the second iteration of 'sphere' is still running after 18hrs. Is this expected? or could this be a related problem? -----Original Message----- From: Edward d Auvergne [mailto:[EMAIL PROTECTED] Sent: Wed 11/22/2006 5:38 AM To: Edward d Auvergne; Headey, Stephen; [email protected] Cc: Subject: [bug #7755] modsel.py error with "eliminate" Update of bug #7755 (project relax): Status: None => Confirmed Operating System: GNU/Linux => All systems _______________________________________________________ Follow-up Comment #1: The problem here is that the Monte Carlo simulation data structures are not being properly recreated by the model-free results reading functions. I tried this using 10 Monte Carlo simultations together with the relaxation data attached to bug #7787 (https://gna.org/bugs/?7787). After reading the results files, self.relax.data.sim_number[run] was set to 1300! This is 10 times 130 spins! Hence elements beyond the end of the Monte Carlo simulation arrays (of length 10) are being accessed. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?7755> _______________________________________________ Message sent via/by Gna! http://gna.org/
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