diff --git a/lib/coordreaders.py b/lib/coordreaders.py index ae968b4e39b92d41783be4b709748d5a81c82fb2..5ef61e2847e0592044b78230826bd05e44a7aff9 100644 --- a/lib/coordreaders.py +++ b/lib/coordreaders.py @@ -9,7 +9,7 @@ class CoordReader: def __init__(self): self.atoms = [] self.molecules = [] - self.cell = [] + self.cell = [0, 0, 0] @property def natoms(self): diff --git a/pdb2lmp.py b/pdb2lmp.py index 76a748cd1e05a3838bd7f15c1c1bc0d051092db2..a2b38445c0f766afc4f3b0ad11e4fbe378abe455 100755 --- a/pdb2lmp.py +++ b/pdb2lmp.py @@ -167,6 +167,9 @@ class PDB2LMP: print("{0:8d} improper types".format(self.nimpropers.types), file=data) print(file=data) cell = [val / 2 for val in self.coords.cell] + if cell == [0, 0, 0]: + print("WARNING: The simulation box/unit cell size is zero.") + print(" If this is not intentional, please check your input files.") print("{0:8.3f} {1:8.3f} xlo xhi".format(-cell[0], cell[0]), file=data) print("{0:8.3f} {1:8.3f} ylo yhi".format(-cell[1], cell[1]), file=data) print("{0:8.3f} {1:8.3f} zlo zhi".format(-cell[2], cell[2]), file=data)