The missing flag is on. So, it is probably something with this. 2014-06-17 11:01 GMT+02:00 Troels Emtekær Linnet <tlinnet@xxxxxxxxxxxxx>:
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 <edward@xxxxxxxxxxxxx>: 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 <tlinnet@xxxxxxxxxxxxx> 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 <tlinnet@xxxxxxxxxxxxx :Correction: test_korzhnev_2005_all_data 2014-06-16 22:40 GMT+02:00 Troels Emtekær Linnet <tlinnet@xxxxxxxxxxxxx>: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: <tlinnet@xxxxxxxxxxxxx> Date: 2014-06-16 22:11 GMT+02:00 Subject: r24006 -/branches/disp_spin_speed/target_functions/relax_disp.pyTo: relax-commits@xxxxxxx 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 ofdispersionmodels 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 MonJun16 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 andfrequency.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 andfrequency.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 andfrequency.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 andfrequency.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 outargument,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 outargument,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 outargument,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 outargument, topass 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 andfrequency.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 outargument, topass 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 andfrequency.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-commits@xxxxxxx 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@xxxxxxx 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