r22059 - /branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py -- January 28, 2014 - 11:30

Author: bugman
Date: Tue Jan 28 11:30:02 2014
New Revision: 22059

URL: http://svn.gna.org/viewcvs/relax?rev=22059&view=rev
Log:
Introduced the ROT_FILE flag to the frame order test data generation base 
script.

This allows the 'rotations.bz2' file creation to be skipped, if set to False. 
 This file takes time
to create and is of limited use.


Modified:
    
branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py

Modified: 
branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py?rev=22059&r1=22058&r2=22059&view=diff
==============================================================================
--- 
branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py 
(original)
+++ 
branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py 
Tue Jan 28 11:30:02 2014
@@ -61,6 +61,9 @@
     # The PDB distribution flag.
     DIST_PDB = False
 
+    # The rotations file.
+    ROT_FILE = True
+
     def run(self, save_path=None):
         """Generate the distribution and alignment data.
         
@@ -186,7 +189,8 @@
         self.daeg = zeros((9, 9), float64)
 
         # Open the output files.
-        rot_file = open_write_file('rotations', dir=self.save_path, 
compress_type=1, force=True)
+        if self.ROT_FILE:
+            rot_file = open_write_file('rotations', dir=self.save_path, 
compress_type=1, force=True)
 
         # Printout.
         sys.stdout.write("\n\nRotating %s states:\n\n" % self.N)
@@ -222,8 +226,9 @@
                         interatom.vector[global_index] = dot(self.R, 
interatom.orig_vect)
 
                 # Decompose the rotation into Euler angles and store them.
-                a, b, g = R_to_euler_zyz(self.R)
-                rot_file.write('%10.7f %10.7f %10.7f\n' % (a, b, g))
+                if self.ROT_FILE:
+                    a, b, g = R_to_euler_zyz(self.R)
+                    rot_file.write('Mode %i:  %10.7f %10.7f %10.7f\n' % 
(motion_index, a, b, g))
 
                 # Rotate the structure for the PDB distribution.
                 if self.DIST_PDB: