r28113 - /trunk/pipe_control/structure/main.py -- November 25, 2015 - 18:38

Author: bugman
Date: Wed Nov 25 18:38:25 2015
New Revision: 28113

URL: http://svn.gna.org/viewcvs/relax?rev=28113&view=rev
Log:
Improved the graphs in the backend of the structure.pca user function.

The graphs are now clustered so that different models of the same structure 
in the same data pipe
are within one graph set.  The graph header has also been improved.

Modified:
    trunk/pipe_control/structure/main.py

Modified: trunk/pipe_control/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=28113&r1=28112&r2=28113&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py        (original)
+++ trunk/pipe_control/structure/main.py        Wed Nov 25 18:38:25 2015
@@ -1045,18 +1045,34 @@
     cdp.structure.pca_proj = proj
 
     # Generate the graphs.
-    M = len(proj[0])
-    for i in range(num_modes - 1):
+    M = len(coord)
+    for mode in range(num_modes - 1):
+        # Assemble the data.
+        data = [[[]]]
+        current = None
+        for struct in range(M):
+            # Create a unique ID for pipe and molecule name.
+            id = "%s - %s" % (object_id_list[struct], molecule_list[struct])
+            if current == None:
+                current = id
+
+            # Start a new set.
+            if current != id:
+                data[-1].append([])
+
+            # Add the projection.
+            data[-1][-1].append([proj[mode, struct], proj[mode+1, struct]])
+
+        # The number of graph sets.
+        sets = len(data[0][0])
+
         # Open the file for writing.
-        file = open_write_file("graph_pc%s_pc%s.agr" % (i+1, i+2), dir=dir, 
force=True)
+        file = open_write_file("graph_pc%s_pc%s.agr" % (mode+1, mode+2), 
dir=dir, force=True)
 
         # The header.
-        write_xy_header(format=format, file=file, title="Principle mode 
projections", sets=[M], axis_labels=[['PC mode %i' % (i+1), 'PC mode %i' % 
(i+2)]])
+        write_xy_header(format=format, file=file, title="Principle component 
projections", sets=[sets], axis_labels=[['PC mode %i (\cE\C)' % (mode+1), 'PC 
mode %i (\cE\C)' % (mode+2)]], linestyle=[[0]*sets])
 
         # The data.
-        data = [[]]
-        for j in range(M):
-            data[0].append([[proj[i, j], proj[i+1, j]]])
         write_xy_data(format=format, data=data, file=file, graph_type='xy')
 
         # Close the file.