sort particles when writing pdb

polysimtools · Apr 17, 2017 · 05d95a1 · 05d95a1
1 parent e6aec90
commit 05d95a1
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pysimm/system.py b/pysimm/system.py
@@ -2775,7 +2775,7 @@ def write_pdb(self, outfile='data.pdb', type_names=True):
         out.write('{:<10}pdb written using pySIMM system module\n'
                   .format('HEADER'))
         for m in self.molecules:
-            for p in m.particles:
+            for p in sorted(m.particles, key=lambda x: x.tag):
                 if p.type:
                     out.write('{:<6}{:>5} {:>4} RES  {:4}   '
                               '{: 8.3f}{: 8.3f}{: 8.3f}{:>22}{:>2}\n'