Yeah. It is weird.
I am working at a earlier state, and trying to figure it out. Right now I am looking at the missing flag. 2014-06-17 10:49 GMT+02:00 Edward d'Auvergne <edw...@nmr-relax.com>: > This is very strange. It only affects that single spin.r2[r20_key3] > parameter and the chi-squared value. Hmmmm, what is happening? > > Regards, > > Edward > > > > On 16 June 2014 23:29, Troels Emtekær Linnet <tlin...@nmr-relax.com> > wrote: > > This is weird. > > > > It has found a lower chi2 value? > > > > # Checks for residue :9. > > self.assertAlmostEqual(spin.r2[r20_key1], 6.67288025927458, 4) > > self.assertAlmostEqual(spin.r2[r20_key2], 6.98951408255098, 4) > > self.assertAlmostEqual(spin.r2[r20_key3], 5.52959273852704, 4) > > self.assertAlmostEqual(spin.r2[r20_key4], 8.39471048876782, 4) > > self.assertAlmostEqual(spin.r2[r20_key5], 8.89290699178799, 4) > > self.assertAlmostEqual(spin.r2[r20_key6], 10.4077068723693, 4) > > self.assertAlmostEqual(spin.r2[r20_key7], 5.93611174376373, 4) > > self.assertAlmostEqual(spin.r2[r20_key8], 6.71735669582514, 4) > > self.assertAlmostEqual(spin.r2[r20_key9], 6.83835225518265, 4) > > self.assertAlmostEqual(spin.r2[r20_key10], 8.59615074668922, 4) > > self.assertAlmostEqual(spin.r2[r20_key11], 10.6512137889291, 4) > > self.assertAlmostEqual(spin.r2[r20_key12], 12.5710822919109, 4) > > self.assertAlmostEqual(spin.r2[r20_key13], 7.85956711501608, 4) > > self.assertAlmostEqual(spin.r2[r20_key14], 8.41891642907918, 4) > > self.assertAlmostEqual(spin.r2[r20_key15], 11.2362089223038, 4) > > self.assertAlmostEqual(spin.r2[r20_key16], 9.1965486378935, 4) > > self.assertAlmostEqual(spin.r2[r20_key17], 9.86031627358462, 4) > > self.assertAlmostEqual(spin.r2[r20_key18], 11.9752375592575, 4) > > self.assertAlmostEqual(spin.pA, 0.943129019477673, 4) > > self.assertAlmostEqual(spin.dw, 4.42209952545181, 4) > > self.assertAlmostEqual(spin.dwH, -0.27258970590969, 4) > > self.assertAlmostEqual(spin.kex/1000, 360.516132791038/1000, 4) > > self.assertAlmostEqual(spin.chi2/1000, 162.511988511609/1000, 3) > > > > > > > > 2014-06-16 22:42 GMT+02:00 Troels Emtekær Linnet <tlin...@nmr-relax.com > >: > > > >> Correction: > >> > >> test_korzhnev_2005_all_data > >> > >> > >> 2014-06-16 22:40 GMT+02:00 Troels Emtekær Linnet <tlin...@nmr-relax.com > >: > >> > >> Following system test fails: > >>> test_korzhnev_2005_15n_zq_data > >>> > >>> This is a little weird. > >>> > >>> Parameter Value (:9) > >>> R2 (1H SQ - 500 MHz) 6.67288025927458 > >>> R2 (1H SQ - 600 MHz) 6.98951408255098 > >>> R2 (1H SQ - 800 MHz) 5.80607237545339 > >>> R2 (SQ - 500 MHz) 8.39471048876782 > >>> R2 (SQ - 600 MHz) 8.89290699178799 > >>> R2 (SQ - 800 MHz) 10.4077068723693 > >>> R2 (ZQ - 500 MHz) 5.93611174376373 > >>> R2 (ZQ - 600 MHz) 6.71735669582514 > >>> R2 (ZQ - 800 MHz) 6.83835225518265 > >>> R2 (DQ - 500 MHz) 8.59615074668922 > >>> R2 (DQ - 600 MHz) 10.6512137889291 > >>> R2 (DQ - 800 MHz) 12.5710822919109 > >>> R2 (1H MQ - 500 MHz) 7.85956711501608 > >>> R2 (1H MQ - 600 MHz) 8.41891642907918 > >>> R2 (1H MQ - 800 MHz) 11.2362089223038 > >>> R2 (MQ - 500 MHz) 9.1965486378935 > >>> R2 (MQ - 600 MHz) 9.86031627358462 > >>> R2 (MQ - 800 MHz) 11.9752375592575 > >>> pA 0.943129019477673 > >>> dw 4.42209952545181 > >>> dwH -0.27258970590969 > >>> kex 360.516132791038 > >>> chi2 74.7104450897413 > >>> > >>> Traceback (most recent call last): > >>> File > >>> > "/Users/tlinnet/software/disp_spin_speed/test_suite/system_tests/relax_disp.py", > >>> line 3474, in test_korzhnev_2005_all_data > >>> self.assertAlmostEqual(spin.r2[r20_key3], 5.52959273852704, 4) > >>> AssertionError: 5.8060723754533914 != 5.52959273852704 within 4 places > >>> > >>> ---------- Forwarded message ---------- > >>> From: <tlin...@nmr-relax.com> > >>> Date: 2014-06-16 22:11 GMT+02:00 > >>> Subject: r24006 - > /branches/disp_spin_speed/target_functions/relax_disp.py > >>> To: relax-comm...@gna.org > >>> > >>> > >>> Author: tlinnet > >>> Date: Mon Jun 16 22:11:49 2014 > >>> New Revision: 24006 > >>> > >>> URL: http://svn.gna.org/viewcvs/relax?rev=24006&view=rev > >>> Log: > >>> Changed the reshaping of dw and dwH, since it is not dependent on > >>> experiment. > >>> > >>> Task #7807 (https://gna.org/task/index.php?7807): Speed-up of > dispersion > >>> models for Clustered analysis. > >>> > >>> Modified: > >>> branches/disp_spin_speed/target_functions/relax_disp.py > >>> > >>> Modified: branches/disp_spin_speed/target_functions/relax_disp.py > >>> URL: > >>> > http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/target_functions/relax_disp.py?rev=24006&r1=24005&r2=24006&view=diff > >>> > >>> > ============================================================================== > >>> --- branches/disp_spin_speed/target_functions/relax_disp.py > (original) > >>> +++ branches/disp_spin_speed/target_functions/relax_disp.py Mon Jun > >>> 16 22:11:49 2014 > >>> @@ -496,7 +496,7 @@ > >>> """ > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20A and R20B to per experiment, spin and frequency. > >>> self.r20a_struct[:] = multiply.outer( R20A.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -535,7 +535,7 @@ > >>> """ > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20A and R20B to per experiment, spin and frequency. > >>> self.r20a_struct[:] = multiply.outer( R20A.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -574,7 +574,7 @@ > >>> """ > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20A and R20B to per experiment, spin and frequency. > >>> self.r20a_struct[:] = multiply.outer( R20A.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -613,7 +613,7 @@ > >>> """ > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20A and R20B to per experiment, spin and frequency. > >>> self.r20a_struct[:] = multiply.outer( R20A.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -974,7 +974,7 @@ > >>> kex = params[self.end_index[1]] > >>> > >>> # Convert phi_ex from ppm^2 to (rad/s)^2. Use the out > argument, > >>> to pass directly to structure. > >>> - multiply( multiply.outer( phi_ex.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_squared, out=self.phi_ex_struct ) > >>> + multiply( multiply.outer( phi_ex.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_squared, out=self.phi_ex_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1014,7 +1014,7 @@ > >>> tex = params[self.end_index[2]] > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1108,7 +1108,7 @@ > >>> kex = params[self.end_index[1]] > >>> > >>> # Convert phi_ex from ppm^2 to (rad/s)^2. Use the out > argument, > >>> to pass directly to structure. > >>> - multiply( multiply.outer( phi_ex.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_squared, out=self.phi_ex_struct ) > >>> + multiply( multiply.outer( phi_ex.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_squared, out=self.phi_ex_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1147,7 +1147,7 @@ > >>> kex = params[self.end_index[1]] > >>> > >>> # Convert phi_ex from ppm^2 to (rad/s)^2. Use the out > argument, > >>> to pass directly to structure. > >>> - multiply( multiply.outer( phi_ex.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_squared, out=self.phi_ex_struct ) > >>> + multiply( multiply.outer( phi_ex.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_squared, out=self.phi_ex_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1187,7 +1187,7 @@ > >>> kex = params[self.end_index[1]+1] > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1227,7 +1227,7 @@ > >>> kex = params[self.end_index[1]+1] > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1273,8 +1273,8 @@ > >>> k_AB = pB * kex > >>> > >>> # Convert dw and dwH from ppm to rad/s. Use the out argument, > to > >>> pass directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> - multiply( multiply.outer( dwH.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_H, out=self.dwH_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dwH.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_H, out=self.dwH_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1418,7 +1418,7 @@ > >>> kex = params[self.end_index[1]+1] > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20A and R20B to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1514,9 +1514,8 @@ > >>> k_BA = pA * kex > >>> k_AB = pB * kex > >>> > >>> - # Convert dw and dwH from ppm to rad/s. Use the out argument, > to > >>> pass directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> - multiply( multiply.outer( dwH.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_H, out=self.dwH_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dwH.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs_H, out=self.dwH_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1752,7 +1751,7 @@ > >>> kex = params[self.end_index[1]+1] > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1792,7 +1791,7 @@ > >>> kex = params[self.end_index[1]+1] > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20 to per experiment, spin and frequency. > >>> self.r20_struct[:] = multiply.outer( R20.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> @@ -1832,7 +1831,7 @@ > >>> k_AB = params[self.end_index[1]] > >>> > >>> # Convert dw from ppm to rad/s. Use the out argument, to pass > >>> directly to structure. > >>> - multiply( multiply.outer( dw.reshape(self.NE, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> + multiply( multiply.outer( dw.reshape(1, self.NS), > >>> self.nm_no_nd_ones ), self.frqs, out=self.dw_struct ) > >>> > >>> # Reshape R20A and R20B to per experiment, spin and frequency. > >>> self.r20a_struct[:] = multiply.outer( R20A.reshape(self.NE, > >>> self.NS, self.NM), self.no_nd_ones ) > >>> > >>> > >>> _______________________________________________ > >>> relax (http://www.nmr-relax.com) > >>> > >>> This is the relax-commits mailing list > >>> relax-comm...@gna.org > >>> > >>> 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 > > relax-devel@gna.org > > > > 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 > _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@gna.org 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
