r23133 - /trunk/lib/software/opendx/files.py -- May 09, 2014 - 17:33

Author: tlinnet
Date: Fri May  9 17:33:08 2014
New Revision: 23133

URL: http://svn.gna.org/viewcvs/relax?rev=23133&view=rev
Log:
Made the parsing of the min,max and median chi2 value to be used to define 
the chi2 hypersurfaces when writing the dx .net program.

task #7792: (https://gna.org/task/?7792) Make the dx.map write suggest chi 
surface values.

Modified:
    trunk/lib/software/opendx/files.py

Modified: trunk/lib/software/opendx/files.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/software/opendx/files.py?rev=23133&r1=23132&r2=23133&view=diff
==============================================================================
--- trunk/lib/software/opendx/files.py  (original)
+++ trunk/lib/software/opendx/files.py  Fri May  9 17:33:08 2014
@@ -21,6 +21,10 @@
 
 # Module docstring.
 """Module for generating OpenDX files."""
+
+
+# Python module imports.
+from numpy import ceil, median
 
 # relax module imports.
 from lib.io import open_write_file
@@ -180,7 +184,7 @@
     point_file_general.close()
 
 
-def write_program(file_prefix=None, point_file=None, dir=None, inc=None, 
N=None, num_points=None, labels=None, tick_locations=None, tick_values=None, 
date=None):
+def write_program(file_prefix=None, point_file=None, dir=None, inc=None, 
N=None, num_points=None, labels=None, tick_locations=None, tick_values=None, 
date=None, min_chi2=7.0, max_chi2=500.0, median_chi2=100.0):
     """Create the OpenDX .net program file.
 
     @keyword file_prefix:       The base part of the file name without 
extension.
@@ -203,6 +207,12 @@
     @type tick_values:          str
     @keyword date:              The date string to include in the 
configuration.
     @type date:                 str
+    @keyword min_chi2:          The minimum Chi-squared value found when 
creating the map. This will set the Innermost Isosurface value.
+    @type float:                float
+    @keyword max_chi2:          The maxium Chi-squared value found when 
creating the map. This will set the Outer Isosurface value.
+    @type float:                float
+    @keyword median_chi2:       The median Chi-squared value found when 
creating the map. This will set the Middle Isosurface value.
+    @type float:                float
     """
 
     # Print out.
@@ -228,6 +238,19 @@
     image_array2 = "[%s %s %s]" % (0.6 * (inc + 1.0), 0.3 * (inc + 1.0), 6.0 
* (inc + 1.0))
     image_val = repr(3.0 * (inc + 1.0))
 
+    # Setting the default values for the 4 isosurfaces.
+    # For Innermost Isosurface, let it be the min chi2 value.
+    innermost_isosurface_value = min_chi2
+
+    # For Outer Isosurface, let it be max chi2 value, round to ceiling of 
first 3 digits.
+    nr_digits = len((str(max_chi2).split(".")[0])) - 3
+    outer_isosurface_value = ceil(max_chi2/(10**nr_digits) )*(10**nr_digits)
+
+    # For the Middle Isosurface, let it be the median value of chi2.
+    middle_isosurface_value = median_chi2
+
+    # For the Inner Isosurface, let it be the median value between Innermost 
Isosurface and Middle Isosurface.
+    inner_isosurface_value = median([innermost_isosurface_value, 
middle_isosurface_value])
 
     # Generate the text of the program.
     ###################################
@@ -350,7 +373,7 @@
     file.write("    ) [instance: 3, cache: 1];\n")
     file.write("    // \n")
     file.write("    // node Isosurface[5]: x = 102, y = 191, inputs = 6, 
label = Outer Isosurface\n")
-    file.write("    // input[2]: defaulting = 0, visible = 1, type = 5, 
value = 500.0\n")
+    file.write("    // input[2]: defaulting = 0, visible = 1, type = 5, 
value = %.1f\n"%(outer_isosurface_value))
     file.write("    // page group: Isosurfaces\n")
     file.write("    //\n")
     file.write("main_Isosurface_5_out_1 = \n")
@@ -388,7 +411,7 @@
     file.write("    ) [instance: 6, cache: 1];\n")
     file.write("    // \n")
     file.write("    // node Isosurface[6]: x = 200, y = 191, inputs = 6, 
label = Middle Isosurface\n")
-    file.write("    // input[2]: defaulting = 0, visible = 1, type = 5, 
value = 100.0\n")
+    file.write("    // input[2]: defaulting = 0, visible = 1, type = 5, 
value = %.1f\n"%(middle_isosurface_value))
     file.write("    // page group: Isosurfaces\n")
     file.write("    //\n")
     file.write("main_Isosurface_6_out_1 = \n")
@@ -435,7 +458,7 @@
     file.write("    ) [instance: 5, cache: 1];\n")
     file.write("    // \n")
     file.write("    // node Isosurface[7]: x = 298, y = 191, inputs = 6, 
label = Inner Isosurface\n")
-    file.write("    // input[2]: defaulting = 0, visible = 1, type = 5, 
value = 20.0\n")
+    file.write("    // input[2]: defaulting = 0, visible = 1, type = 5, 
value = %.1f\n"%(inner_isosurface_value))
     file.write("    // page group: Isosurfaces\n")
     file.write("    //\n")
     file.write("main_Isosurface_7_out_1 = \n")
@@ -473,7 +496,7 @@
     file.write("    ) [instance: 8, cache: 1];\n")
     file.write("    // \n")
     file.write("    // node Isosurface[8]: x = 396, y = 191, inputs = 6, 
label = Innermost Isosurface\n")
-    file.write("    // input[2]: defaulting = 0, visible = 1, type = 5, 
value = 7.0\n")
+    file.write("    // input[2]: defaulting = 0, visible = 1, type = 5, 
value = %.1f\n"%(innermost_isosurface_value))
     file.write("    // page group: Isosurfaces\n")
     file.write("    //\n")
     file.write("main_Isosurface_8_out_1 = \n")