dump2rotorang.pyをargpase対応にした

dump2rotorang.py

@@ -1,4 +1,5 @@
 #!/usr/bin/env python
+import argparse
 import numpy as np
 import io
 import re
@@ -86,13 +87,17 @@ def run(trjfile):
     dset[temp]["orientation"] = df
 
 
-for k in ["D3d-o", "D3d-p"]:
-    dset = {}
-    files = sorted(glob.glob(f"{k}_*K.lammpstrj"))
-    for f in files:
-        print(f)
-        run(f)
-    outfile = f"{k}.pkl"
-    with open(outfile, "wb") as f:
-        pickle.dump(dset, f)
-    print(f"{outfile} was created.")
+par = argparse.ArgumentParser(description="test")
+par.add_argument('-f', '--files')
+args = par.parse_args()
+
+# for k in ["D3d-o", "D3d-p"]:
+#     dset = {}
+#     files = sorted(glob.glob(f"{k}_*K.lammpstrj"))
+#     for f in files:
+#         print(f)
+#         run(f)
+#     outfile = f"{k}.pkl"
+#     with open(outfile, "wb") as f:
+#         pickle.dump(dset, f)
+#     print(f"{outfile} was created.")