Re: r24006 - /branches/disp_spin_speed/target_functions/relax_disp.py -- June 16, 2014 - 22:43

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.py
> To: 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 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-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