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.
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
