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import sys
import xml.etree.ElementTree as etree
gbvalues = {'CT':(0.19,0.72),
'CX':(0.19,0.72),
'CI':(0.19,0.72),
'C':(0.1875,0.72),
'CA':(0.1875,0.72),
'CM':(0.1875,0.72),
'CS':(0.1875,0.72),
'C4':(0.1875,0.72),
'CC':(0.1875,0.72),
'CV':(0.1875,0.72),
'CW':(0.1875,0.72),
'CR':(0.1875,0.72),
'CB':(0.1875,0.72),
'C*':(0.1875,0.72),
'CN':(0.1875,0.72),
'CK':(0.1875,0.72),
'CP':(0.1875,0.72),
'C5':(0.1875,0.72),
'CQ':(0.1875,0.72),
'N':(0.1706,0.79),
'NA':(0.1706,0.79),
'NB':(0.1706,0.79),
'NC':(0.1706,0.79),
'N*':(0.1706,0.79),
'N2':(0.1706,0.79),
'N3':(0.1625,0.79),
'OW':(0.1535,0.85),
'OH':(0.1535,0.85),
'OS':(0.1535,0.85),
'O':(0.148,0.85),
'O2':(0.148,0.85),
'S':(0.1775,0.96),
'SH':(0.1775,0.96),
'H':(0.115,0.85),
'HW':(0.105,0.85),
'HO':(0.105,0.85),
'HS':(0.125,0.85),
'HA':(0.125,0.85),
'HC':(0.125,0.85),
'H0':(0.125,0.85),
'H1':(0.125,0.85),
'H2':(0.125,0.85),
'H3':(0.125,0.85),
'HP':(0.125,0.85),
'H4':(0.125,0.85),
'H5':(0.125,0.85)}
tree = etree.parse(sys.argv[1])
typeMap = {}
for type in tree.getroot().find('AtomTypes').findall('Type'):
typeMap[type.attrib['name']] = type.attrib['class']
print("<ForceField>")
print(" <GBSAOBCForce>")
for atom in tree.getroot().find('NonbondedForce').findall('Atom'):
type = atom.attrib['type']
if type in typeMap:
atomClass = typeMap[type]
if atomClass in gbvalues:
values = gbvalues[atomClass]
print(""" <Atom type="%s" charge="%s" radius="%g" scale="%g"/>""" % (type, atom.attrib['charge'], values[0], values[1]))
print(" </GBSAOBCForce>")
print("</ForceField>")
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