mailr24006 - /branches/disp_spin_speed/target_functions/relax_disp.py


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Posted by tlinnet on June 16, 2014 - 22:11:
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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