Hi Troels, I would recommend creating a new system test for this code. This part is not tested in the test suite, hence it is a weak point in relax that will probably fail again with future code changes. So having a system test where hardcoded values are checked will ensure that this part of relax is rock solid.
Cheers, Edward On 30 April 2014 10:19, Edward d'Auvergne <[email protected]> wrote: > Ah, that was a remnant of the parameter averaging to parameter median > change for the clustering > (http://thread.gmane.org/gmane.science.nmr.relax.devel/4647/focus=4648). > Could you retroactively create a bug report for this? That would be > useful for the release notes. > > Cheers, > > Edward > > > > On 29 April 2014 19:56, <[email protected]> wrote: >> Author: tlinnet >> Date: Tue Apr 29 19:56:12 2014 >> New Revision: 22883 >> >> URL: http://svn.gna.org/viewcvs/relax?rev=22883&view=rev >> Log: >> Fix for the relax_disp.parameter_copy function. >> >> The median of the values was not performed properly, since 0.0 was already >> in the starting list of values. >> >> Modified: >> trunk/specific_analyses/relax_disp/parameters.py >> >> Modified: trunk/specific_analyses/relax_disp/parameters.py >> URL: >> http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/parameters.py?rev=22883&r1=22882&r2=22883&view=diff >> ============================================================================== >> --- trunk/specific_analyses/relax_disp/parameters.py (original) >> +++ trunk/specific_analyses/relax_disp/parameters.py Tue Apr 29 19:56:12 >> 2014 >> @@ -162,17 +162,17 @@ >> for spin_ids in loop_cluster(): >> # Initialise some variables. >> model = None >> - pA = [0.0] >> - pB = [0.0] >> - pC = [0.0] >> - kex = [0.0] >> - kex_AB = [0.0] >> - kex_AC = [0.0] >> - kex_BC = [0.0] >> - k_AB = [0.0] >> - kB = [0.0] >> - kC = [0.0] >> - tex = [0.0] >> + pA = [] >> + pB = [] >> + pC = [] >> + kex = [] >> + kex_AB = [] >> + kex_AC = [] >> + kex_BC = [] >> + k_AB = [] >> + kB = [] >> + kC = [] >> + tex = [] >> count = 0 >> spins_from = [] >> spins_to = [] >> @@ -240,38 +240,38 @@ >> >> # Take median of parameters. >> if len(pA) > 1: >> - pA = [median(pA)] >> - print("Median pA value: %.15f" % pA[0]) >> + pA = median(pA) >> + print("Median pA value: %.15f" % pA) >> if len(pB) > 1: >> - pB = [median(pB)] >> - print("Median pA value: %.15f" % pA[0]) >> + pB = median(pB) >> + print("Median pB value: %.15f" % pB) >> if len(pC) > 1: >> - pC = [median(pC)] >> - print("Median pC value: %.15f" % pC[0]) >> + pC = median(pC) >> + print("Median pC value: %.15f" % pC) >> if len(kex) > 1: >> - kex = [median(kex)] >> - print("Median kex value: %.15f" % kex[0]) >> + kex = median(kex) >> + print("Median kex value: %.15f" % kex) >> if len(kex_AB) > 1: >> - kex_AB = [median(kex_AB)] >> - print("Median k_AB value: %.15f" % kex_AB[0]) >> + kex_AB = median(kex_AB) >> + print("Median k_AB value: %.15f" % kex_AB) >> if len(kex_AC) > 1: >> - kex_AC = [median(kex_AC)] >> - print("Median k_AC value: %.15f" % kex_AC[0]) >> + kex_AC = median(kex_AC) >> + print("Median k_AC value: %.15f" % kex_AC) >> if len(kex_BC) > 1: >> - kex_BC = [median(kex_BC)] >> - print("Median k_BC value: %.15f" % kex_BC[0]) >> + kex_BC = median(kex_BC) >> + print("Median k_BC value: %.15f" % kex_BC) >> if len(k_AB) > 1: >> - k_AB = [median(k_AB)] >> - print("Median k_AB value: %.15f" % k_AB[0]) >> + k_AB = median(k_AB) >> + print("Median k_AB value: %.15f" % k_AB) >> if len(kB) > 1: >> - kB = [median(kB)] >> - print("Median kB value: %.15f" % kB[0]) >> + kB = median(kB) >> + print("Median kB value: %.15f" % kB) >> if len(kC) > 1: >> - kC = [median(kC)] >> - print("Median kC value: %.15f" % kC[0]) >> + kC = median(kC) >> + print("Median kC value: %.15f" % kC) >> if len(tex) > 1: >> - tex = [median(tex)] >> - print("Median tex value: %.15f" % tex[0]) >> + tex = median(tex) >> + print("Median tex value: %.15f" % tex) >> >> # Loop over the spins, this time copying the parameters. >> for i in range(len(spin_ids)): >> @@ -293,28 +293,28 @@ >> >> # The median parameters. >> if 'pB' in spin_from.params and 'pC' not in spin_from.params: >> - spin_to.pA = pA[0] >> - spin_to.pB = pB[0] >> - spin_to.pC = 1.0 - pA[0] - pB[0] >> + spin_to.pA = pA >> + spin_to.pB = pB >> + spin_to.pC = 1.0 - pA - pB >> elif 'pA' in spin_from.params: >> - spin_to.pA = pA[0] >> - spin_to.pB = 1.0 - pA[0] >> + spin_to.pA = pA >> + spin_to.pB = 1.0 - pA >> if 'kex' in spin_from.params: >> - spin_to.kex = kex[0] >> + spin_to.kex = kex >> if 'kex_AB' in spin_from.params: >> - spin_to.kex_AB = kex_AB[0] >> + spin_to.kex_AB = kex_AB >> if 'kex_AC' in spin_from.params: >> - spin_to.kex_AC = kex_AC[0] >> + spin_to.kex_AC = kex_AC >> if 'kex_BC' in spin_from.params: >> - spin_to.kex_BC = kex_BC[0] >> + spin_to.kex_BC = kex_BC >> if 'k_AB' in spin_from.params: >> - spin_to.k_AB = k_AB[0] >> + spin_to.k_AB = k_AB >> if 'kB' in spin_from.params: >> - spin_to.kB = kB[0] >> + spin_to.kB = kB >> if 'kC' in spin_from.params: >> - spin_to.kC = kC[0] >> + spin_to.kC = kC >> if 'tex' in spin_from.params: >> - spin_to.tex = tex[0] >> + spin_to.tex = tex >> >> # All other spin specific parameters. >> for param in spin_from.params: >> >> >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-commits mailing list >> [email protected] >> >> To unsubscribe from this list, get a password >> reminder, or change your subscription options, >> visit the list information page at >> https://mail.gna.org/listinfo/relax-commits _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
