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Hello yun lin <[email protected]> wrote: > I try to analyze the result of ensemble calculation using the > scripts 'analyze.py' in eginput/gb1_rdc/. Because an ensemble contains > several structures, I used the 'MEMBER' term to generate the inputfile > name: > inFilename = "ensemble_4_STRUCTURE_MEMBER.sa" > > And I added the following statements: > from ensembleSimulation import EnsembleSimulation > esim = EnsembleSimulation("ensemble",ensembleSize) > > While running the scripts, I got an error: > ...... > analyze_esim.py(81): potList.append( AvePot(XplorPot('RAMA')) ) The correct way of instantiating XplorPot terms in an ensemble is AvePot(XplorPot,'RAMA'), so this line should read potList.append( AvePot(XplorPot,'RAMA') ) best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAksEEPIACgkQPK2zrJwS/lZl/QCeINPClk0X6sZUAWDBXg17fMw3 AKAAoID6JbK4K79VN/95Rwn/EAZIa1AF =/O7U -----END PGP SIGNATURE----- _______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
