r21577 - in /branches/relax_disp/specific_analyses/relax_disp: api.py disp_data.py optimisation.py -- November 21, 2013 - 14:28

Author: bugman
Date: Thu Nov 21 14:28:42 2013
New Revision: 21577

URL: http://svn.gna.org/viewcvs/relax?rev=21577&view=rev
Log:
Clean ups and speed ups of the 1H MMQ flag calls.


Modified:
    branches/relax_disp/specific_analyses/relax_disp/api.py
    branches/relax_disp/specific_analyses/relax_disp/disp_data.py
    branches/relax_disp/specific_analyses/relax_disp/optimisation.py

Modified: branches/relax_disp/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?rev=21577&r1=21576&r2=21577&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Thu Nov 21 
14:28:42 2013
@@ -686,7 +686,7 @@
 
         # All other models (the base data is the R2eff/R1rho values).
         else:
-            # MMQ flags.
+            # 1H MMQ flag.
             proton_mmq_flag = has_proton_mmq_cpmg()
 
             # Loop over the sequence.
@@ -734,7 +734,7 @@
 
         # Calculate the chi-squared value.
         else:
-            # MMQ flags.
+            # 1H MMQ flag.
             proton_mmq_flag = has_proton_mmq_cpmg()
 
             # Loop over all spins.
@@ -785,7 +785,7 @@
 
         # All other models (with R2eff/R1rho base data).
         else:
-            # MMQ flags.
+            # 1H MMQ flag.
             proton_mmq_flag = has_proton_mmq_cpmg()
 
             # Unpack the data.
@@ -1132,7 +1132,7 @@
         # Test the sequence data exists.
         check_mol_res_spin_data()
 
-        # MMQ flags.
+        # 1H MMQ flag.
         proton_mmq_flag = has_proton_mmq_cpmg()
 
         # Loop over spin data.
@@ -1231,7 +1231,7 @@
             # Unpack the data.
             spin, spin_id = data_id
 
-            # MMQ flags.
+            # 1H MMQ flag.
             proton_mmq_flag = has_proton_mmq_cpmg()
 
             # Get the attached proton.
@@ -1472,7 +1472,7 @@
             # Unpack the data.
             spin, spin_id = data_id
 
-            # MMQ flags.
+            # 1H MMQ flag.
             proton_mmq_flag = has_proton_mmq_cpmg()
 
             # Get the attached proton.

Modified: branches/relax_disp/specific_analyses/relax_disp/disp_data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/disp_data.py?rev=21577&r1=21576&r2=21577&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/disp_data.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/disp_data.py Thu Nov 21 
14:28:42 2013
@@ -1113,6 +1113,11 @@
     if not exists_mol_res_spin_data():
         raise RelaxNoSequenceError
 
+    # Initalise.
+
+    # 1H MMQ flag.
+    proton_mmq_flag = has_proton_mmq_cpmg()
+
     # Loop over each experiment type.
     for exp_type, exp_type_index in loop_exp(return_indices=True):
         # Loop over each spin.
@@ -1120,11 +1125,6 @@
             # Skip protons for MMQ data.
             if spin.model in MODEL_LIST_MMQ and spin.isotope == '1H':
                 continue
-
-            # MMQ flags.
-            proton_sq_flag = has_proton_sq_cpmg()
-            proton_mq_flag = has_proton_mq_cpmg()
-            proton_mmq_flag = proton_sq_flag or proton_mq_flag
 
             # Get the attached proton.
             proton = None
@@ -1310,6 +1310,9 @@
     x_err_flag = False
     y_err_flag = False
 
+    # 1H MMQ flag.
+    proton_mmq_flag = has_proton_mmq_cpmg()
+
     # Loop over the spectrometer frequencies.
     graph_index = 0
     err = False
@@ -1328,11 +1331,6 @@
                 # No data present.
                 if not hasattr(spin, 'intensities'):
                     continue
-
-                # MMQ flags.
-                proton_sq_flag = has_proton_sq_cpmg()
-                proton_mq_flag = has_proton_mq_cpmg()
-                proton_mmq_flag = proton_sq_flag or proton_mq_flag
 
                 # Get the attached proton.
                 proton = None
@@ -2135,10 +2133,8 @@
     exp_num = num_exp_types()
     spin_num = len(spins)
 
-    # MMQ flags.
-    proton_sq_flag = has_proton_sq_cpmg()
-    proton_mq_flag = has_proton_mq_cpmg()
-    proton_mmq_flag = proton_sq_flag or proton_mq_flag
+    # 1H MMQ flag.
+    proton_mmq_flag = has_proton_mmq_cpmg()
 
     # Initialise the data structures for the target function.
     exp_types = []
@@ -2547,16 +2543,14 @@
     format_head = "# %-18s %-20s %-20s %-20s %-20s %-20s\n"
     format = "%-20s %20s %20s %20s %20s %20s\n"
 
+    # 1H MMQ flag.
+    proton_mmq_flag = has_proton_mmq_cpmg()
+
     # Loop over each spin.
     for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
         # Skip protons for MMQ data.
         if spin.model in MODEL_LIST_MMQ and spin.isotope == '1H':
             continue
-
-        # MMQ flags.
-        proton_sq_flag = has_proton_sq_cpmg()
-        proton_mq_flag = has_proton_mq_cpmg()
-        proton_mmq_flag = proton_sq_flag or proton_mq_flag
 
         # Get the attached proton.
         proton = None

Modified: branches/relax_disp/specific_analyses/relax_disp/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/optimisation.py?rev=21577&r1=21576&r2=21577&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/optimisation.py 
(original)
+++ branches/relax_disp/specific_analyses/relax_disp/optimisation.py Thu Nov 
21 14:28:42 2013
@@ -478,7 +478,7 @@
 
         # Store the back-calculated values.
         if memo.sim_index == None:
-            # MMQ flag.
+            # 1H MMQ flag.
             proton_mmq_flag = has_proton_mmq_cpmg()
 
             # Reconstruct the back_calc data structure.