Author: tlinnet
Date: Fri Jun 13 11:47:45 2014
New Revision: 23922
URL: http://svn.gna.org/viewcvs/relax?rev=23922&view=rev
Log:
Removed number of points, to be send to lib function of model CR72.
Number of points are not used anymore.
Fixed in target function.
Fixed in lib function.
Fixed in corresponding unit tests
Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion
models for Clustered analysis.
Modified:
branches/disp_spin_speed/lib/dispersion/cr72.py
branches/disp_spin_speed/target_functions/relax_disp.py
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72.py
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_one_field.py
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_three_fields.py
Modified: branches/disp_spin_speed/lib/dispersion/cr72.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/lib/dispersion/cr72.py?rev=23922&r1=23921&r2=23922&view=diff
==============================================================================
--- branches/disp_spin_speed/lib/dispersion/cr72.py (original)
+++ branches/disp_spin_speed/lib/dispersion/cr72.py Fri Jun 13 11:47:45
2014
@@ -98,7 +98,7 @@
# Repetitive calculations (to speed up calculations).
eta_scale = 2.0**(-3.0/2.0)
-def r2eff_CR72(r20a=None, r20a_orig=None, r20b=None, r20b_orig=None,
pA=None, dw=None, dw_orig=None, kex=None, cpmg_frqs=None, back_calc=None,
num_points=None):
+def r2eff_CR72(r20a=None, r20a_orig=None, r20b=None, r20b_orig=None,
pA=None, dw=None, dw_orig=None, kex=None, cpmg_frqs=None, back_calc=None):
"""Calculate the R2eff values for the CR72 model.
See the module docstring for details.
@@ -124,8 +124,6 @@
@type cpmg_frqs: numpy float array of rank [NE][NS][[NM][NO][ND]
@keyword back_calc: The array for holding the back calculated R2eff
values. Each element corresponds to one of the CPMG nu1 frequencies.
@type back_calc: numpy float array of rank [NE][NS][[NM][NO][ND]
- @keyword num_points: The number of points on the dispersion curve,
equal to the length of the cpmg_frqs and back_calc arguments.
- @type num_points: numpy int array of rank [NE][NS][[NM][NO][ND]
"""
# Flag to tell if values should be replaced if max_etapos in cosh
function is violated.
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=23922&r1=23921&r2=23922&view=diff
==============================================================================
--- branches/disp_spin_speed/target_functions/relax_disp.py (original)
+++ branches/disp_spin_speed/target_functions/relax_disp.py Fri Jun 13
11:47:45 2014
@@ -589,7 +589,7 @@
self.r20b_struct[:] = multiply.outer( R20B.reshape(self.NE, self.NS,
self.NM), self.no_nd_struct )
## Back calculate the R2eff values.
- r2eff_CR72(r20a=self.r20a_struct, r20a_orig=R20A,
r20b=self.r20b_struct, r20b_orig=R20B, pA=pA, dw=self.dw_struct, dw_orig=dw,
kex=kex, cpmg_frqs=self.cpmg_frqs_a, back_calc=self.back_calc_a,
num_points=self.num_disp_points_a)
+ r2eff_CR72(r20a=self.r20a_struct, r20a_orig=R20A,
r20b=self.r20b_struct, r20b_orig=R20B, pA=pA, dw=self.dw_struct, dw_orig=dw,
kex=kex, cpmg_frqs=self.cpmg_frqs_a, back_calc=self.back_calc_a)
# Clean the data for all values, which is left over at the end of
arrays.
self.back_calc_a = self.back_calc_a*self.disp_struct
Modified:
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72.py?rev=23922&r1=23921&r2=23922&view=diff
==============================================================================
---
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72.py
(original)
+++
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72.py
Fri Jun 13 11:47:45 2014
@@ -68,7 +68,7 @@
dw_orig=dw_frq*a
# Calculate the R2eff values.
- r2eff_CR72(r20a=r20a, r20a_orig=r20a_orig, r20b=r20b,
r20b_orig=r20b_orig, pA=self.pA, dw=dw, dw_orig=dw_orig, kex=self.kex,
cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff, num_points=self.num_points)
+ r2eff_CR72(r20a=r20a, r20a_orig=r20a_orig, r20b=r20b,
r20b_orig=r20b_orig, pA=self.pA, dw=dw, dw_orig=dw_orig, kex=self.kex,
cpmg_frqs=self.cpmg_frqs, back_calc=self.R2eff)
# Check all R2eff values.
for i in range(self.num_points):
Modified:
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_one_field.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_one_field.py?rev=23922&r1=23921&r2=23922&view=diff
==============================================================================
---
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_one_field.py
(original)
+++
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_one_field.py
Fri Jun 13 11:47:45 2014
@@ -165,7 +165,7 @@
self.dw_frq_a[0][si][mi][0] = array( [dw_frq] *
self.max_num_disp_points, float64)
## Back calculate the R2eff values.
- r2eff_CR72(r20a_orig=self.R20A_a, r20b_orig=self.R20B_a,
dw_orig=self.dw_frq_a, r20a=self.R20A_a, r20b=self.R20B_a, pA=pA,
dw=self.dw_frq_a, kex=kex, cpmg_frqs=self.cpmg_frqs_a,
back_calc=self.back_calc_a, num_points=self.num_disp_points_a)
+ r2eff_CR72(r20a_orig=self.R20A_a, r20b_orig=self.R20B_a,
dw_orig=self.dw_frq_a, r20a=self.R20A_a, r20b=self.R20B_a, pA=pA,
dw=self.dw_frq_a, kex=kex, cpmg_frqs=self.cpmg_frqs_a,
back_calc=self.back_calc_a)
# Now return the values back to the structure of self.back_calc
object.
## For all missing data points, set the back-calculated value to the
measured values so that it has no effect on the chi-squared value.
Modified:
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_three_fields.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_three_fields.py?rev=23922&r1=23921&r2=23922&view=diff
==============================================================================
---
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_three_fields.py
(original)
+++
branches/disp_spin_speed/test_suite/unit_tests/_lib/_dispersion/test_cr72_full_cluster_three_fields.py
Fri Jun 13 11:47:45 2014
@@ -165,7 +165,7 @@
self.dw_frq_a[0][si][mi][0] = array( [dw_frq] *
self.max_num_disp_points, float64)
## Back calculate the R2eff values.
- r2eff_CR72(r20a_orig=self.R20A_a, r20b_orig=self.R20B_a,
dw_orig=self.dw_frq_a, r20a=self.R20A_a, r20b=self.R20B_a, pA=pA,
dw=self.dw_frq_a, kex=kex, cpmg_frqs=self.cpmg_frqs_a,
back_calc=self.back_calc_a, num_points=self.num_disp_points_a)
+ r2eff_CR72(r20a_orig=self.R20A_a, r20b_orig=self.R20B_a,
dw_orig=self.dw_frq_a, r20a=self.R20A_a, r20b=self.R20B_a, pA=pA,
dw=self.dw_frq_a, kex=kex, cpmg_frqs=self.cpmg_frqs_a,
back_calc=self.back_calc_a)
# Now return the values back to the structure of self.back_calc
object.
## For all missing data points, set the back-calculated value to the
measured values so that it has no effect on the chi-squared value.
r23922 - in /branches/disp_spin_speed: lib/dispersion/ target_functions/ test_suite/unit_tests/_lib/_dispersion/