Author: bugman
Date: Thu Nov 27 15:23:05 2014
New Revision: 26783
URL: http://svn.gna.org/viewcvs/relax?rev=26783&view=rev
Log:
Merged revisions 26782 via svnmerge from
svn+ssh://[email protected]/svn/relax/trunk
........
r26782 | bugman | 2014-11-27 15:16:48 +0100 (Thu, 27 Nov 2014) | 8 lines
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:
branches/frame_order_cleanup/ (props changed)
branches/frame_order_cleanup/lib/structure/internal/object.py
Propchange: branches/frame_order_cleanup/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Thu Nov 27 15:23:05 2014
@@ -1 +1 @@
-/trunk:1-26771
+/trunk:1-26782
Modified: branches/frame_order_cleanup/lib/structure/internal/object.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/structure/internal/object.py?rev=26783&r1=26782&r2=26783&view=diff
==============================================================================
--- branches/frame_order_cleanup/lib/structure/internal/object.py
(original)
+++ branches/frame_order_cleanup/lib/structure/internal/object.py Thu Nov
27 15:23:05 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
@@ -2802,6 +2803,10 @@
# 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.
@@ -2814,8 +2819,8 @@
####################################
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)
@@ -2828,8 +2833,9 @@
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
@@ -2892,7 +2898,8 @@
########################################
if model_records:
- print("ENDMDL")
+ if not model_records:
+ print("ENDMDL")
pdb_write.endmdl(file)
@@ -2900,6 +2907,8 @@
############################
# Print out.
+ if model_records:
+ sys.stdout.write('\n')
print("CONECT")
# Initialise record counts.
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