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Description
def computeAPBS(vertices, pdb_file, tmp_file_base, mol2_file=None):
"""
Calls APBS, pdb2pqr, and multivalue and returns the charges per vertex
"""
fields = tmp_file_base.split("/")[0:-1]
directory = "/".join(fields) + "/"
filename_base = tmp_file_base.split("/")[-1]
pdbname = pdb_file.split("/")[-1]
args = [
pdb2pqr_bin,
"--ff=PARSE",
"--whitespace",
"--noopt",
"--apbs-input",
pdbname,
filename_base,
]Simply different call convention
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