r16956 - in /branches/interatomic/specific_fns/model_free: main.py mf_minimise.py -- June 19, 2012 - 14:18

Author: bugman
Date: Tue Jun 19 14:18:15 2012
New Revision: 16956

URL: http://svn.gna.org/viewcvs/relax?rev=16956&view=rev
Log:
Fixes for the model-free support of the interatomic data container design.


Modified:
    branches/interatomic/specific_fns/model_free/main.py
    branches/interatomic/specific_fns/model_free/mf_minimise.py

Modified: branches/interatomic/specific_fns/model_free/main.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/specific_fns/model_free/main.py?rev=16956&r1=16955&r2=16956&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/main.py (original)
+++ branches/interatomic/specific_fns/model_free/main.py Tue Jun 19 14:18:15 
2012
@@ -33,7 +33,7 @@
 import arg_check
 from data.diff_tensor import DiffTensorSimList
 from float import isNaN, isInf
-from generic_fns import diffusion_tensor, pipes, relax_data, sequence
+from generic_fns import diffusion_tensor, interatomic, pipes, relax_data, 
sequence
 from generic_fns.mol_res_spin import convert_from_global_index, count_spins, 
exists_mol_res_spin_data, find_index, return_spin, return_spin_from_index, 
spin_index_loop, spin_loop
 from maths_fns.mf import Mf
 from minfx.generic import generic_minimise
@@ -1384,7 +1384,7 @@
         # Duplicate all non-sequence specific data.
         for data_name in dir(dp_from):
             # Skip the container objects.
-            if data_name in ['diff_tensor', 'mol', 'structure', 'exp_info']:
+            if data_name in ['diff_tensor', 'mol', 'interatomic', 
'structure', 'exp_info']:
                 continue
 
             # Skip special objects.
@@ -1477,6 +1477,10 @@
         # Duplicate the sequence data if it doesn't exist.
         if dp_to.mol.is_empty():
             sequence.copy(pipe_from=pipe_from, pipe_to=pipe_to, 
preserve_select=True, verbose=verbose)
+
+        # Duplicate the interatomic data if it doesn't exist.
+        if dp_to.interatomic.is_empty():
+            interatomic.copy(pipe_from=pipe_from, pipe_to=pipe_to, 
verbose=verbose)
 
         # Determine the model type of the original data pipe.
         pipes.switch(pipe_from)

Modified: branches/interatomic/specific_fns/model_free/mf_minimise.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/specific_fns/model_free/mf_minimise.py?rev=16956&r1=16955&r2=16956&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/mf_minimise.py (original)
+++ branches/interatomic/specific_fns/model_free/mf_minimise.py Tue Jun 19 
14:18:15 2012
@@ -979,7 +979,7 @@
         return A, b
 
 
-    def _minimise_data_setup(self, data_store, min_algor, num_data_sets, 
min_options, spin=None, spin_id=None, sim_index=None):
+    def _minimise_data_setup(self, data_store, min_algor, num_data_sets, 
min_options, spin=None, sim_index=None):
         """Set up all the data required for minimisation.
 
         @param data_store:      A data storage container.
@@ -992,8 +992,6 @@
         @type min_options:      list
         @keyword spin:          The spin data container.
         @type spin:             SpinContainer instance
-        @keyword spin_id:       The spin ID string.
-        @type spin_id:          str
         @keyword sim_index:     The optional MC simulation index.
         @type sim_index:        int
         @return:                An insane tuple.  The full tuple is 
(ri_data, ri_data_err, equations, param_types, param_values, r, csa, num_frq, 
frq, num_ri, remap_table, noe_r1_table, ri_types, num_params, 
xh_unit_vectors, diff_type, diff_params)
@@ -1113,14 +1111,14 @@
             data_store.gx.append(return_gyromagnetic_ratio(spin.isotope))
 
             # Repackage the interatomic data.
-            interatoms = return_interatom(spin_id)
+            interatoms = return_interatom(data_store.spin_id)
             for i in range(len(interatoms)):
                 # No relaxation mechanism.
                 if not interatoms[i].dipole_pair:
                     continue
 
                 # The surrounding spins.
-                if spin_id != interatoms[i].spin_id1:
+                if data_store.spin_id != interatoms[i].spin_id1:
                     spin_id2 = interatoms[i].spin_id1
                 else:
                     spin_id2 = interatoms[i].spin_id2
@@ -1725,7 +1723,7 @@
                 opt_params.A, opt_params.b = None, None
 
             # Get the data for minimisation.
-            self._minimise_data_setup(data_store, min_algor, num_data_sets, 
opt_params.min_options, spin=spin, spin_id=data_store.spin_id, 
sim_index=sim_index)
+            self._minimise_data_setup(data_store, min_algor, num_data_sets, 
opt_params.min_options, spin=spin, sim_index=sim_index)
 
             # Setup the minimisation algorithm when constraints are present.
             if constraints and not match('^[Gg]rid', min_algor):