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
