r27199 - /trunk/pipe_control/rdc.py -- January 16, 2015 - 18:38

Author: bugman
Date: Fri Jan 16 18:38:19 2015
New Revision: 27199

URL: http://svn.gna.org/viewcvs/relax?rev=27199&view=rev
Log:
Improvements for the rdc.corr_plot user function - the plot range is now 
determined by the data.


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=27199&r1=27198&r2=27199&view=diff
==============================================================================
--- trunk/pipe_control/rdc.py   (original)
+++ trunk/pipe_control/rdc.py   Fri Jan 16 18:38:19 2015
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2003-2014 Edward d'Auvergne                                  
 #
+# Copyright (C) 2003-2015 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax (http://www.nmr-relax.com).         
 #
 #                                                                            
 #
@@ -24,7 +24,7 @@
 
 # Python module imports.
 from copy import deepcopy
-from math import pi, sqrt
+from math import ceil, floor, pi, sqrt
 from numpy import array, int32, float64, ones, transpose, zeros
 from numpy.linalg import norm
 import sys
@@ -416,6 +416,8 @@
     data.append([[-100, -100, 0], [100, 100, 0]])
 
     # Loop over the RDC data.
+    min_rdc = 1e100
+    max_rdc = -1e100
     for align_id in cdp.rdc_ids:
         # Append a new list for this alignment.
         data.append([])
@@ -433,6 +435,8 @@
             # Skip if data is missing.
             if not hasattr(interatom, 'rdc') or not hasattr(interatom, 
'rdc_bc') or not align_id in interatom.rdc or not align_id in 
interatom.rdc_bc:
                 continue
+            if interatom.rdc[align_id] == None or interatom.rdc_bc[align_id] 
== None:
+                continue
 
             # Convert between the 2D and D notation.
             rdc_bc = convert(interatom.rdc_bc[align_id], 
interatom.rdc_data_types[align_id], align_id)
@@ -454,6 +458,18 @@
             # Append the data.
             data[-1].append([rdc_bc, rdc])
 
+            # The minimum of all data sets.
+            if rdc < min_rdc:
+                min_rdc = rdc
+            if rdc_bc < min_rdc:
+                min_rdc = rdc_bc
+
+            # The maximum of all data sets.
+            if rdc > max_rdc:
+                max_rdc = rdc
+            if rdc_bc > max_rdc:
+                max_rdc = rdc_bc
+
             # Errors.
             if err_flag:
                 if hasattr(interatom, 'rdc_err') and align_id in 
interatom.rdc_err:
@@ -467,6 +483,10 @@
     # The data size.
     size = len(data)
 
+    # Round the data limits.
+    max_rdc = ceil(max_rdc)
+    min_rdc = floor(min_rdc)
+
     # Only one data set.
     data = [data]
 
@@ -479,7 +499,7 @@
     # Grace file.
     if format == 'grace':
         # The header.
-        grace.write_xy_header(file=file, title=title, subtitle=subtitle, 
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]])
+        grace.write_xy_header(file=file, title=title, subtitle=subtitle, 
world=[[min_rdc, min_rdc, max_rdc, max_rdc]], 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, 
autoscale=False)