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.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 )
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