r24746 - /branches/r1rho_plotting/specific_analyses/relax_disp/data.py -- July 25, 2014 - 13:59

Author: tlinnet
Date: Fri Jul 25 13:59:26 2014
New Revision: 24746

URL: http://svn.gna.org/viewcvs/relax?rev=24746&view=rev
Log:
Split out the writing of dispersion graph files in 
specific_analyses.relax_disp.data.plot_disp_curves().

This is to prepare for a stand-alone function to plot R1rho graphs, 
interpolating theta through spin-lock offset rather than spin-lock field 
strength.

sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho 
analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through 
spin-lock offset [Omega], rather than spin-lock field strength [w1].

Modified:
    branches/r1rho_plotting/specific_analyses/relax_disp/data.py

Modified: branches/r1rho_plotting/specific_analyses/relax_disp/data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/r1rho_plotting/specific_analyses/relax_disp/data.py?rev=24746&r1=24745&r2=24746&view=diff
==============================================================================
--- branches/r1rho_plotting/specific_analyses/relax_disp/data.py        
(original)
+++ branches/r1rho_plotting/specific_analyses/relax_disp/data.py        Fri 
Jul 25 13:59:26 2014
@@ -1561,6 +1561,46 @@
     # Default hardcoded colours (one colour for each magnetic field 
strength).
     colour_order = [4, 15, 2, 13, 11, 1, 3, 5, 6, 7, 8, 9, 10, 12, 14] * 1000
 
+    # Plot dispersion curves, extending over number of dispersion points.
+    plot_disp_curves_disp(dir=dir, num_points=num_points, extend=extend, 
force=force, proton_mmq_flag=proton_mmq_flag, colour_order=colour_order)
+
+    # Write a python "grace to PNG/EPS/SVG..." conversion script.
+    # Open the file for writing.
+    file_name = "grace2images.py"
+    file = open_write_file(file_name, dir, force)
+
+    # Write the file.
+    script_grace2images(file=file)
+
+    # Close the batch script, then make it executable (expanding any ~ 
characters).
+    file.close()
+    if dir:
+        dir = expanduser(dir)
+        chmod(dir + sep + file_name, S_IRWXU|S_IRGRP|S_IROTH)
+    else:
+        file_name = expanduser(file_name)
+        chmod(file_name, S_IRWXU|S_IRGRP|S_IROTH)
+
+
+def plot_disp_curves_disp(dir=None, num_points=1000, extend=500.0, 
force=False, proton_mmq_flag=None, colour_order=None):
+    """Custom 2D Grace plotting function for the dispersion curves, looping 
over dispersion points.
+
+    One file will be created per spin system.
+
+    @keyword dir:               The optional directory to place the file 
into.
+    @type dir:                  str
+    @keyword num_points:        The number of points to generate the 
interpolated fitted curves with.
+    @type num_points:           int
+    @keyword extend:            How far to extend the interpolated fitted 
curves to (in Hz).
+    @type extend:               float
+    @param force:               Boolean argument which if True causes the 
files to be overwritten if it already exists.
+    @type force:                bool
+    @keyword proton_mmq_flag:   The flag specifying if proton SQ or MQ CPMG 
data exists for the spin.
+    @type proton_mmq_flag:      bool
+    @keyword colour_order:      List of colours for xmgrace.
+    @type colour_order:         list of int.
+    """
+
     # Loop over each spin.
     for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
         # Skip protons for MMQ data.
@@ -1586,6 +1626,13 @@
             # Interpolate through disp points.
             file_name, interpolated_flag, back_calc, cpmg_frqs_new, 
spin_lock_nu1_new = plot_disp_curves_interpolate_disp(spin, spin_id, 
num_points, extend)
 
+        else:
+            # The unique file name.
+            file_name = "disp%s.agr" % spin_id.replace('#', 
'_').replace(':', '_').replace('@', '_')
+            back_calc = None
+            cpmg_frqs_new = None
+            spin_lock_nu1_new = None
+
         # Open the file for writing.
         file_path = get_file_path(file_name, dir)
         file = open_write_file(file_name, dir, force)
@@ -1649,23 +1696,6 @@
 
         # Add the file to the results file list.
         add_result_file(type='grace', label='Grace', file=file_path)
-
-    # Write a python "grace to PNG/EPS/SVG..." conversion script.
-    # Open the file for writing.
-    file_name = "grace2images.py"
-    file = open_write_file(file_name, dir, force)
-
-    # Write the file.
-    script_grace2images(file=file)
-
-    # Close the batch script, then make it executable (expanding any ~ 
characters).
-    file.close()
-    if dir:
-        dir = expanduser(dir)
-        chmod(dir + sep + file_name, S_IRWXU|S_IRGRP|S_IROTH)
-    else:
-        file_name = expanduser(file_name)
-        chmod(file_name, S_IRWXU|S_IRGRP|S_IROTH)
 
 
 def plot_disp_curves_interpolate_disp(spin, spin_id, num_points, extend):