Update rglong.py

CodeZeroNull · Sep 4, 2024 · 731777d · 731777d
1 parent b62140b
commit 731777d
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/rglong.py b/rglong.py
@@ -38,16 +38,20 @@ def RgLong(filename):
  mass.append(12.0107)
  elif line[-1] == 'O':
  mass.append(15.9994)
+ elif line[-1] == 'O1-':
+ mass.append(15.9994)
  elif line[-1] == 'N':
  mass.append(14.0067)
+ elif line[-1] == 'N1+':
+ mass.append(14.0067)
  elif line[-1] == 'S':
  mass.append(32.065)
  elif line[-1] == 'H':
  mass.append(1.00794)
  except:
-
  pass
 
+
  # Determine Center of Mass Coordinates and Total Mass
  cmx,cmy,cmz,tmass=(0.0,0.0,0.0,0.0)
  for (i, j, k), m in zip(coord, mass):