r26782 - /trunk/lib/structure/internal/object.py -- November 27, 2014 - 15:16

Author: bugman
Date: Thu Nov 27 15:16:48 2014
New Revision: 26782

URL: http://svn.gna.org/viewcvs/relax?rev=26782&view=rev
Log:
Modified the printouts from the structure.write_pdb user function if models 
are present.

Instead of printing out 'MODEL', 'ATOM, HETATM, TER' and 'ENDMDL' for each 
model, the header 'MODEL
records' is printed followed by a single '.' character for each model.  For 
structures with many models,
this results in a huge speed up of the user function which is strongly 
limited by how fast the
terminal can display text.


Modified:
    trunk/lib/structure/internal/object.py

Modified: trunk/lib/structure/internal/object.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/object.py?rev=26782&r1=26781&r2=26782&view=diff
==============================================================================
--- trunk/lib/structure/internal/object.py      (original)
+++ trunk/lib/structure/internal/object.py      Thu Nov 27 15:16:48 2014
@@ -29,6 +29,7 @@
 from os import F_OK, access, curdir, sep
 from os.path import abspath
 from re import search
+import sys
 from time import asctime
 from warnings import warn
 
@@ -2799,6 +2800,10 @@
         # Coordinate section #
         ######################
 
+        # Initial printout if models are present.
+        if model_records:
+            print("\nMODEL records:")
+
         # Loop over the models.
         for model in self.model_loop(model_num):
             # Initialise record counts.
@@ -2811,8 +2816,8 @@
             ####################################
 
             if model_records:
-                # Print out.
-                print("\nMODEL %s" % model.num)
+                # Printout.
+                sys.stdout.write('.')
 
                 # Write the model record.
                 pdb_write.model(file, serial=model.num)
@@ -2825,8 +2830,9 @@
             index = 0
             atom_serial = 0
             for mol in model.mol_loop():
-                # Print out.
-                print("ATOM, HETATM, TER")
+                # Printout.
+                if not model_records:
+                    print("ATOM, HETATM, TER")
 
                 # Loop over the atomic data.
                 atom_record = False
@@ -2889,7 +2895,8 @@
             ########################################
 
             if model_records:
-                print("ENDMDL")
+                if not model_records:
+                    print("ENDMDL")
                 pdb_write.endmdl(file)
 
 
@@ -2897,6 +2904,8 @@
         ############################
 
         # Print out.
+        if model_records:
+            sys.stdout.write('\n')
         print("CONECT")
 
         # Initialise record counts.