r12822 - /1.3/generic_fns/pcs.py -- April 14, 2011 - 17:19

Author: bugman
Date: Thu Apr 14 17:19:46 2011
New Revision: 12822

URL: http://svn.gna.org/viewcvs/relax?rev=12822&view=rev
Log:
The grace file created by pcs.corr_plot() now separates each element into its 
own graph.


Modified:
    1.3/generic_fns/pcs.py

Modified: 1.3/generic_fns/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/pcs.py?rev=12822&r1=12821&r2=12822&view=diff
==============================================================================
--- 1.3/generic_fns/pcs.py (original)
+++ 1.3/generic_fns/pcs.py Thu Apr 14 17:19:46 2011
@@ -235,45 +235,57 @@
     # The diagonal.
     data.append([[-100, -100, 0], [100, 100, 0]])
 
+    # The spin types.
+    types = []
+    for spin in spin_loop():
+        if spin.element not in types:
+            types.append(spin.element)
+
     # Loop over the PCS data.
     for align_id in cdp.pcs_ids:
-        # Append a new list for this alignment.
-        data.append([])
-
-        # Errors present?
-        err_flag = False
-        for spin in spin_loop():
-            # Skip deselected spins.
-            if not spin.select:
-                continue
-
-            # Error present.
-            if hasattr(spin, 'pcs_err') and align_id in spin.pcs_err.keys():
-                err_flag = True
-                break
-
-        # Loop over the spins.
-        for spin, spin_id in spin_loop(return_id=True):
-            # Skip deselected spins.
-            if not spin.select:
-                continue
-
-            # Skip if data is missing.
-            if not hasattr(spin, 'pcs') or not hasattr(spin, 'pcs_bc') or 
not align_id in spin.pcs.keys() or not align_id in spin.pcs_bc.keys():
-                continue
-
-            # Append the data.
-            data[-1].append([spin.pcs_bc[align_id], spin.pcs[align_id]])
-
-            # Errors.
-            if err_flag:
+        # Loop over the spin types.
+        for i in range(len(types)):
+            # Append a new list for this alignment.
+            data.append([])
+
+            # Errors present?
+            err_flag = False
+            for spin in spin_loop():
+                # Skip deselected spins.
+                if not spin.select:
+                    continue
+
+                # Error present.
                 if hasattr(spin, 'pcs_err') and align_id in 
spin.pcs_err.keys():
-                    data[-1][-1].append(spin.pcs_err[align_id])
-                else:
-                    data[-1][-1].append(None)
-
-            # Label.
-            data[-1][-1].append(spin_id)
+                    err_flag = True
+                    break
+
+            # Loop over the spins.
+            for spin, spin_id in spin_loop(return_id=True):
+                # Skip deselected spins.
+                if not spin.select:
+                    continue
+
+                # Incorrect spin type.
+                if spin.element != types[i]:
+                    continue
+
+                # Skip if data is missing.
+                if not hasattr(spin, 'pcs') or not hasattr(spin, 'pcs_bc') 
or not align_id in spin.pcs.keys() or not align_id in spin.pcs_bc.keys():
+                    continue
+
+                # Append the data.
+                data[-1].append([spin.pcs_bc[align_id], spin.pcs[align_id]])
+
+                # Errors.
+                if err_flag:
+                    if hasattr(spin, 'pcs_err') and align_id in 
spin.pcs_err.keys():
+                        data[-1][-1].append(spin.pcs_err[align_id])
+                    else:
+                        data[-1][-1].append(None)
+
+                # Label.
+                data[-1][-1].append(spin_id)
 
     # The data size.
     size = len(data)
@@ -289,8 +301,14 @@
 
     # Grace file.
     if format == 'grace':
+        # The set names.
+        set_names = [None]
+        for i in range(len(cdp.pcs_ids)):
+            for j in range(len(types)):
+                set_names.append("%s (%s)" % (cdp.pcs_ids[i], types[j]))
+
         # The header.
-        grace.write_xy_header(file=file, title="PCS correlation plot", 
sets=size, set_names=[None]+cdp.pcs_ids, linestyle=[2]+[0]*size, 
data_type=['pcs_bc', 'pcs'], axis_min=[-0.5, -0.5], axis_max=[0.5, 0.5], 
legend_pos=[1, 0.5])
+        grace.write_xy_header(file=file, title="PCS correlation plot", 
sets=size, set_names=set_names, linestyle=[2]+[0]*size, data_type=['pcs_bc', 
'pcs'], axis_min=[-0.5, -0.5], axis_max=[0.5, 0.5], legend_pos=[1, 0.5])
 
         # The main data.
         grace.write_xy_data(data=data, file=file, graph_type=graph_type)