# python
import pymol
from chempy import io
from chempy import protein
from chempy import protein_amber99

from inspect import getsourcefile
current_file_dir = os.path.dirname(os.path.abspath(getsourcefile(lambda:0)))
model= io.pdb.fromFile(os.path.join(current_file_dir, "../../test/dat/pept.pdb"))

model= protein.generate(model,forcefield=protein_amber99)

sm = 0
for a in model.atom:
   sm = sm + a.partial_charge

print(" prot: net partial charge on protein is %8.4f" % sm)
print(" prot: (this should be integral)!")

io.pkl.toFile(model,"generate_amber.pkl")