fix a bug

deepmodeling · Jun 24, 2018 · 26348e5 · 26348e5
1 parent 9b9844c
commit 26348e5
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/ReacNetGenerator/__init__.py b/ReacNetGenerator/__init__.py
@@ -3,8 +3,8 @@
 ###################################
 ## Reaction Network Generator(ReacNetGenerator)
 ## An automatic generator of reaction network for reactive molecular dynamics simulation.
-## version 1.1.8
-## updated at 2018/6/24 14:00
+## version 1.1.9
+## updated at 2018/6/25 1:00
 #########     Features    #########
 ## * Processing of MD trajectory containing atomic coordinates or bond orders
 ## * Hidden Markov Model (HMM) based noise filtering
@@ -413,7 +413,7 @@ def printmoleculeSMILESname(moleculefilename,moleculetempfilename,atomname,atomt
         for result in results:
             name,atoms,bonds=result
             mname.append(name)
-            print(name,atoms,bonds,file=fm)
+            print(name,",".join([str(x) for x in atoms]),";".join([",".join([str(y) for y in x]) for x in bonds]),file=fm)
             semaphore.release()
     return mname
 
@@ -654,4 +654,4 @@ def runanddraw(inputfiletype="lammpsbondfile",inputfilename="bonds.reaxc",atomna
     return pos
 ##### main #####
 if __name__ == '__main__':
-    runanddraw()
+    runanddraw()
diff --git a/setup.py b/setup.py
@@ -1,6 +1,6 @@
 from setuptools import setup
 setup(name='ReacNetGenerator',
-      version='1.1.8',
+      version='1.1.9',
       description='Reaction Network Generator',
       keywords="reaction network",
       url='https://github.com/njzjz/ReacNetGenerator',