Author: tlinnet
Date: Mon Jun 16 19:05:38 2014
New Revision: 23992
URL: http://svn.gna.org/viewcvs/relax?rev=23992&view=rev
Log:
Implemented a frqs_squared calculation in the init of target function.
This is to speed up the calculations.
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=23992&r1=23991&r2=23992&view=diff
==============================================================================
--- branches/disp_spin_speed/target_functions/relax_disp.py (original)
+++ branches/disp_spin_speed/target_functions/relax_disp.py Mon Jun 16
19:05:38 2014
@@ -239,6 +239,7 @@
# Create the data structures to fill in.
self.cpmg_frqs = deepcopy(numpy_array_ones)
self.frqs = deepcopy(numpy_array_zeros)
+ self.frqs_squared = deepcopy(numpy_array_zeros)
self.relax_times = deepcopy(numpy_array_zeros)
self.inv_relax_times = deepcopy(numpy_array_zeros)
self.tau_cpmg = deepcopy(numpy_array_zeros)
@@ -262,6 +263,7 @@
# Fill the frequency.
frq = frqs[ei][si][mi]
self.frqs[ei][si][mi][:] = frq
+ self.frqs_squared[ei][si][mi][:] = frq**2
# Fill the relaxation time.
relax_time = relax_times[ei][mi]
@@ -969,7 +971,7 @@
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*self.frqs, out=self.phi_ex_struct )
+ multiply( multiply.outer( phi_ex.reshape(self.NE, 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 )
@@ -1066,9 +1068,8 @@
r20_index = mi + si*self.num_frq
# Convert phi_ex (or rex) from ppm^2 to (rad/s)^2.
- frq2 = self.frqs[0][si][mi][0][0]**2
- rex_B_scaled = rex_B[si] * frq2
- rex_C_scaled = rex_C[si] * frq2
+ rex_B_scaled = rex_B[si] * self.frqs_squared[0][si][mi][0][0]
+ rex_C_scaled = rex_C[si] * self.frqs_squared[0][si][mi][0][0]
# Back calculate the R2eff values.
r2eff_LM63_3site(r20=R20[r20_index], rex_B=rex_B_scaled,
rex_C=rex_C_scaled, quart_kB=quart_kB, quart_kC=quart_kC,
cpmg_frqs=self.cpmg_frqs[0][mi][0], back_calc=self.back_calc[0][si][mi][0],
num_points=self.num_disp_points[0][si][mi][0])
@@ -1104,7 +1105,7 @@
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*self.frqs, out=self.phi_ex_struct )
+ multiply( multiply.outer( phi_ex.reshape(self.NE, 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 )
@@ -1143,7 +1144,7 @@
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*self.frqs, out=self.phi_ex_struct )
+ multiply( multiply.outer( phi_ex.reshape(self.NE, 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 )
r23992 - /branches/disp_spin_speed/target_functions/relax_disp.py