r23167 - /trunk/pipe_control/rdc.py -- May 14, 2014 - 11:13

Author: bugman
Date: Wed May 14 11:13:39 2014
New Revision: 23167

URL: http://svn.gna.org/viewcvs/relax?rev=23167&view=rev
Log:
Improvements for the 2D Grace plots created by the rdc.corr_plot user 
function.

The autoscaling is now turned off, as the data set representing the diagonal 
(with points
[-100, -100] and [100, 100]) causes the world view to be set to be between 
-100 to 100 or -200 to
200.

The world view is set to be between -50 and 50 Hz, so that all RDCs should be 
visible.  The ticks in
the plot have also been set so that the minor ticks are at every Hz increment.


Modified:
    trunk/pipe_control/rdc.py

Modified: trunk/pipe_control/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/rdc.py?rev=23167&r1=23166&r2=23167&view=diff
==============================================================================
--- trunk/pipe_control/rdc.py   (original)
+++ trunk/pipe_control/rdc.py   Wed May 14 11:13:39 2014
@@ -401,6 +401,8 @@
 
     # Init.
     data = []
+    title = "RDC correlation plot"
+    axis_labels = ["Measured RDC", "Back-calculated RDC"]
 
     # The diagonal.
     data.append([[-100, -100, 0], [100, 100, 0]])
@@ -424,13 +426,23 @@
             if not hasattr(interatom, 'rdc') or not hasattr(interatom, 
'rdc_bc') or not align_id in interatom.rdc.keys() or not align_id in 
interatom.rdc_bc.keys():
                 continue
 
-            # Append the data.
+            # Convert between the 2D and D notation.
             rdc_bc = convert(interatom.rdc_bc[align_id], 
interatom.rdc_data_types[align_id], align_id)
             rdc = convert(interatom.rdc[align_id], 
interatom.rdc_data_types[align_id], align_id)
+
+            # T=J+D type data.
             if hasattr(interatom, 'rdc_data_types') and align_id in 
interatom.rdc_data_types and interatom.rdc_data_types[align_id] == 'T':
-                rdc_bc -= interatom.j_coupling
-                rdc -= interatom.j_coupling
-            data[-1].append([rdc_bc, rdc])
+                # Convert T=J+D type data to D, if not absolute.
+                if not interatom.absolute_rdc[align_id]:
+                    rdc_bc -= interatom.j_coupling
+                    rdc -= interatom.j_coupling
+
+                # A different title and axis labels.
+                title = "T = J+D correlation plot"
+                axis_labels = ["Measured T = J+D", "Back-calculated T = J+D"]
+
+            # Append the data.
+            data[-1].append([rdc, rdc_bc])
 
             # Errors.
             if err_flag:
@@ -457,10 +469,10 @@
     # Grace file.
     if format == 'grace':
         # The header.
-        grace.write_xy_header(file=file, title="RDC correlation plot", 
sets=[size], set_names=[[None]+cdp.rdc_ids], linestyle=[[2]+[0]*size], 
data_type=['rdc_bc', 'rdc'], legend_pos=[[1, 0.5]])
+        grace.write_xy_header(file=file, title=title, world=[[-50, -50, 50, 
50]], sets=[size], set_names=[[None]+cdp.rdc_ids], linestyle=[[2]+[0]*size], 
data_type=['rdc', 'rdc_bc'], axis_labels=[axis_labels], 
tick_major_spacing=[[10, 10]], tick_minor_count=[[9, 9]], legend_pos=[[1, 
0.5]])
 
         # The main data.
-        grace.write_xy_data(data=data, file=file, graph_type=graph_type)
+        grace.write_xy_data(data=data, file=file, graph_type=graph_type, 
autoscale=False)
 
 
 def delete(align_id=None):