temp files in packing

sallai · Apr 22, 2015 · 9bbbb88 · 9bbbb88
1 parent 1d75364
commit 9bbbb88
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Showing 2 changed files with 3 additions and 5 deletions.
diff --git a/mbuild/packing.py b/mbuild/packing.py
@@ -55,8 +55,7 @@ def fill_box(compound, n_compounds, box, overlap=0.2):
 
     compound_pdb = tempfile.mkstemp(suffix='.pdb')[1]
     compound.save(compound_pdb)
-    #filled_pdb = tempfile.mkstemp(suffix='.pdb')[1]
-    filled_pdb = 'filled.pdb'
+    filled_pdb = tempfile.mkstemp(suffix='.pdb')[1]
 
     # In angstroms for packmol.
     box_lengths = box.lengths * 10
@@ -105,8 +104,7 @@ def solvate(solute, solvent, n_solvent, box, overlap=0.2):
     solute.save(solute_pdb)
     solvent_pdb = tempfile.mkstemp(suffix='.pdb')[1]
     solvent.save(solvent_pdb)
-    #solvated_pdb = tempfile.mkstemp(suffix='.pdb')[1]
-    solvated_pdb = 'solvated.pdb'
+    solvated_pdb = tempfile.mkstemp(suffix='.pdb')[1]
 
     # In angstroms for packmol.
     box_lengths = box.lengths * 10
@@ -131,6 +129,7 @@ def solvate(solute, solvent, n_solvent, box, overlap=0.2):
     solvated.update_coordinates(solvated_pdb)
     return solvated
 
+
 def _packmol_error(out, err):
     with open('log.txt', 'w') as log_file, open('err.txt', 'w') as err_file:
         log_file.write(out)

diff --git a/mbuild/tests/__init__.py b/mbuild/tests/__init__.py
@@ -1 +0,0 @@
-__author__ = 'CTK'