from pymol import cmd,stored
from chempy.champ import Champ
import re
import string
amber_elec_radius_list = [
["ALA","N",1.8240],
["ALA","H",0.6000],
["ALA","CA",1.9080],
["ALA","HA",1.3870],
["ALA","CB",1.9080],
["ALA","HB1",1.4870],
["ALA","HB2",1.4870],
["ALA","HB3",1.4870],
["ALA","C",1.9080],
["ALA","O",1.6612],
["ARG","N",1.8240],
["ARG","H",0.6000],
["ARG","CA",1.9080],
["ARG","HA",1.3870],
["ARG","CB",1.9080],
["ARG","HB2",1.4870],
["ARG","HB3",1.4870],
["ARG","CG",1.9080],
["ARG","HG2",1.4870],
["ARG","HG3",1.4870],
["ARG","CD",1.9080],
["ARG","HD2",1.3870],
["ARG","HD3",1.3870],
["ARG","NE",1.8240],
["ARG","HE",0.6000],
["ARG","CZ",1.9080],
["ARG","NH1",1.8240],
["ARG","HH11",0.6000],
["ARG","HH12",0.6000],
["ARG","NH2",1.8240],
["ARG","HH21",0.6000],
["ARG","HH22",0.6000],
["ARG","C",1.9080],
["ARG","O",1.6612],
["ASH","N",1.8240],
["ASH","H",0.6000],
["ASH","CA",1.9080],
["ASH","HA",1.3870],
["ASH","CB",1.9080],
["ASH","HB2",1.4870],
["ASH","HB3",1.4870],
["ASH","CG",1.9080],
["ASH","OD1",1.6612],
["ASH","OD2",1.7210],
["ASH","HD2",0.0000],
["ASH","C",1.9080],
["ASH","O",1.6612],
["ASN","N",1.8240],
["ASN","H",0.6000],
["ASN","CA",1.9080],
["ASN","HA",1.3870],
["ASN","CB",1.9080],
["ASN","HB2",1.4870],
["ASN","HB3",1.4870],
["ASN","CG",1.9080],
["ASN","OD1",1.6612],
["ASN","ND2",1.8240],
["ASN","HD21",0.6000],
["ASN","HD22",0.6000],
["ASN","C",1.9080],
["ASN","O",1.6612],
["ASP","N",1.8240],
["ASP","H",0.6000],
["ASP","CA",1.9080],
["ASP","HA",1.3870],
["ASP","CB",1.9080],
["ASP","HB2",1.4870],
["ASP","HB3",1.4870],
["ASP","CG",1.9080],
["ASP","OD1",1.6612],
["ASP","OD2",1.6612],
["ASP","C",1.9080],
["ASP","O",1.6612],
["CYM","N",1.8240],
["CYM","HN",0.6000],
["CYM","CA",1.9080],
["CYM","HA",1.3870],
["CYM","CB",1.9080],
["CYM","HB3",1.3870],
["CYM","HB2",1.3870],
["CYM","SG",2.0000],
["CYM","C",1.9080],
["CYM","O",1.6612],
["CYS","N",1.8240],
["CYS","H",0.6000],
["CYS","CA",1.9080],
["CYS","HA",1.3870],
["CYS","CB",1.9080],
["CYS","HB2",1.3870],
["CYS","HB3",1.3870],
["CYS","SG",2.0000],
["CYS","HG",0.6000],
["CYS","C",1.9080],
["CYS","O",1.6612],
["CYX","N",1.8240],
["CYX","H",0.6000],
["CYX","CA",1.9080],
["CYX","HA",1.3870],
["CYX","CB",1.9080],
["CYX","HB2",1.3870],
["CYX","HB3",1.3870],
["CYX","SG",2.0000],
["CYX","C",1.9080],
["CYX","O",1.6612],
["GLH","N",1.8240],
["GLH","H",0.6000],
["GLH","CA",1.9080],
["GLH","HA",1.3870],
["GLH","CB",1.9080],
["GLH","HB2",1.4870],
["GLH","HB3",1.4870],
["GLH","CG",1.9080],
["GLH","HG2",1.4870],
["GLH","HG3",1.4870],
["GLH","CD",1.9080],
["GLH","OE1",1.6612],
["GLH","OE2",1.7210],
["GLH","HE2",0.0000],
["GLH","C",1.9080],
["GLH","O",1.6612],
["GLN","N",1.8240],
["GLN","H",0.6000],
["GLN","CA",1.9080],
["GLN","HA",1.3870],
["GLN","CB",1.9080],
["GLN","HB2",1.4870],
["GLN","HB3",1.4870],
["GLN","CG",1.9080],
["GLN","HG2",1.4870],
["GLN","HG3",1.4870],
["GLN","CD",1.9080],
["GLN","OE1",1.6612],
["GLN","NE2",1.8240],
["GLN","HE21",0.6000],
["GLN","HE22",0.6000],
["GLN","C",1.9080],
["GLN","O",1.6612],
["GLU","N",1.8240],
["GLU","H",0.6000],
["GLU","CA",1.9080],
["GLU","HA",1.3870],
["GLU","CB",1.9080],
["GLU","HB2",1.4870],
["GLU","HB3",1.4870],
["GLU","CG",1.9080],
["GLU","HG2",1.4870],
["GLU","HG3",1.4870],
["GLU","CD",1.9080],
["GLU","OE1",1.6612],
["GLU","OE2",1.6612],
["GLU","C",1.9080],
["GLU","O",1.6612],
["GLY","N",1.8240],
["GLY","H",0.6000],
["GLY","CA",1.9080],
["GLY","HA",1.3870],
["GLY","HA3",1.3870],
["GLY","C",1.9080],
["GLY","O",1.6612],
["HID","N",1.8240],
["HID","H",0.6000],
["HID","CA",1.9080],
["HID","HA",1.3870],
["HID","CB",1.9080],
["HID","HB2",1.4870],
["HID","HB3",1.4870],
["HID","CG",1.9080],
["HID","ND1",1.8240],
["HID","HD1",0.6000],
["HID","CE1",1.9080],
["HID","HE1",1.3590],
["HID","NE2",1.8240],
["HID","CD2",1.9080],
["HID","HD2",1.4090],
["HID","C",1.9080],
["HID","O",1.6612],
["HIE","N",1.8240],
["HIE","H",0.6000],
["HIE","CA",1.9080],
["HIE","HA",1.3870],
["HIE","CB",1.9080],
["HIE","HB2",1.4870],
["HIE","HB3",1.4870],
["HIE","CG",1.9080],
["HIE","ND1",1.8240],
["HIE","CE1",1.9080],
["HIE","HE1",1.3590],
["HIE","NE2",1.8240],
["HIE","HE2",0.6000],
["HIE","CD2",1.9080],
["HIE","HD2",1.4090],
["HIE","C",1.9080],
["HIE","O",1.6612],
["HIP","N",1.8240],
["HIP","H",0.6000],
["HIP","CA",1.9080],
["HIP","HA",1.3870],
["HIP","CB",1.9080],
["HIP","HB2",1.4870],
["HIP","HB3",1.4870],
["HIP","CG",1.9080],
["HIP","ND1",1.8240],
["HIP","HD1",0.6000],
["HIP","CE1",1.9080],
["HIP","HE1",1.3590],
["HIP","NE2",1.8240],
["HIP","HE2",0.6000],
["HIP","CD2",1.9080],
["HIP","HD2",1.4090],
["HIP","C",1.9080],
["HIP","O",1.6612],
["ILE","N",1.8240],
["ILE","H",0.6000],
["ILE","CA",1.9080],
["ILE","HA",1.3870],
["ILE","CB",1.9080],
["ILE","HB",1.4870],
["ILE","CG2",1.9080],
["ILE","HG21",1.4870],
["ILE","HG22",1.4870],
["ILE","HG23",1.4870],
["ILE","CG1",1.9080],
["ILE","HG12",1.4870],
["ILE","HG13",1.4870],
["ILE","CD1",1.9080],
["ILE","HD11",1.4870],
["ILE","HD12",1.4870],
["ILE","HD13",1.4870],
["ILE","C",1.9080],
["ILE","O",1.6612],
["LEU","N",1.8240],
["LEU","H",0.6000],
["LEU","CA",1.9080],
["LEU","HA",1.3870],
["LEU","CB",1.9080],
["LEU","HB2",1.4870],
["LEU","HB3",1.4870],
["LEU","CG",1.9080],
["LEU","HG",1.4870],
["LEU","CD1",1.9080],
["LEU","HD11",1.4870],
["LEU","HD12",1.4870],
["LEU","HD13",1.4870],
["LEU","CD2",1.9080],
["LEU","HD21",1.4870],
["LEU","HD22",1.4870],
["LEU","HD23",1.4870],
["LEU","C",1.9080],
["LEU","O",1.6612],
["LYN","N",1.8240],
["LYN","H",0.6000],
["LYN","CA",1.9080],
["LYN","HA",1.3870],
["LYN","CB",1.9080],
["LYN","HB2",1.4870],
["LYN","HB3",1.4870],
["LYN","CG",1.9080],
["LYN","HG2",1.4870],
["LYN","HG3",1.4870],
["LYN","CD",1.9080],
["LYN","HD2",1.4870],
["LYN","HD3",1.4870],
["LYN","CE",1.9080],
["LYN","HE2",1.1000],
["LYN","HE3",1.1000],
["LYN","NZ",1.8240],
["LYN","HZ2",0.6000],
["LYN","HZ3",0.6000],
["LYN","C",1.9080],
["LYN","O",1.6612],
["LYS","N",1.8240],
["LYS","H",0.6000],
["LYS","CA",1.9080],
["LYS","HA",1.3870],
["LYS","CB",1.9080],
["LYS","HB2",1.4870],
["LYS","HB3",1.4870],
["LYS","CG",1.9080],
["LYS","HG2",1.4870],
["LYS","HG3",1.4870],
["LYS","CD",1.9080],
["LYS","HD2",1.4870],
["LYS","HD3",1.4870],
["LYS","CE",1.9080],
["LYS","HE2",1.1000],
["LYS","HE3",1.1000],
["LYS","NZ",1.8240],
["LYS","HZ1",0.6000],
["LYS","HZ2",0.6000],
["LYS","HZ3",0.6000],
["LYS","C",1.9080],
["LYS","O",1.6612],
["MET","N",1.8240],
["MET","H",0.6000],
["MET","CA",1.9080],
["MET","HA",1.3870],
["MET","CB",1.9080],
["MET","HB2",1.4870],
["MET","HB3",1.4870],
["MET","CG",1.9080],
["MET","HG2",1.3870],
["MET","HG3",1.3870],
["MET","SD",2.0000],
["MET","CE",1.9080],
["MET","HE1",1.3870],
["MET","HE2",1.3870],
["MET","HE3",1.3870],
["MET","C",1.9080],
["MET","O",1.6612],
["PHE","N",1.8240],
["PHE","H",0.6000],
["PHE","CA",1.9080],
["PHE","HA",1.3870],
["PHE","CB",1.9080],
["PHE","HB2",1.4870],
["PHE","HB3",1.4870],
["PHE","CG",1.9080],
["PHE","CD1",1.9080],
["PHE","HD1",1.4590],
["PHE","CE1",1.9080],
["PHE","HE1",1.4590],
["PHE","CZ",1.9080],
["PHE","HZ",1.4590],
["PHE","CE2",1.9080],
["PHE","HE2",1.4590],
["PHE","CD2",1.9080],
["PHE","HD2",1.4590],
["PHE","C",1.9080],
["PHE","O",1.6612],
["PRO","N",1.8240],
["PRO","CD",1.9080],
["PRO","HD2",1.3870],
["PRO","HD3",1.3870],
["PRO","CG",1.9080],
["PRO","HG2",1.4870],
["PRO","HG3",1.4870],
["PRO","CB",1.9080],
["PRO","HB2",1.4870],
["PRO","HB3",1.4870],
["PRO","CA",1.9080],
["PRO","HA",1.3870],
["PRO","C",1.9080],
["PRO","O",1.6612],
["SER","N",1.8240],
["SER","H",0.6000],
["SER","CA",1.9080],
["SER","HA",1.3870],
["SER","CB",1.9080],
["SER","HB2",1.3870],
["SER","HB3",1.3870],
["SER","OG",1.7210],
["SER","HG",0.0000],
["SER","C",1.9080],
["SER","O",1.6612],
["THR","N",1.8240],
["THR","H",0.6000],
["THR","CA",1.9080],
["THR","HA",1.3870],
["THR","CB",1.9080],
["THR","HB",1.3870],
["THR","CG2",1.9080],
["THR","HG21",1.4870],
["THR","HG22",1.4870],
["THR","HG23",1.4870],
["THR","OG1",1.7210],
["THR","HG1",0.0000],
["THR","C",1.9080],
["THR","O",1.6612],
["TRP","N",1.8240],
["TRP","H",0.6000],
["TRP","CA",1.9080],
["TRP","HA",1.3870],
["TRP","CB",1.9080],
["TRP","HB2",1.4870],
["TRP","HB3",1.4870],
["TRP","CG",1.9080],
["TRP","CD1",1.9080],
["TRP","HD1",1.4090],
["TRP","NE1",1.8240],
["TRP","HE1",0.6000],
["TRP","CE2",1.9080],
["TRP","CZ2",1.9080],
["TRP","HZ2",1.4590],
["TRP","CH2",1.9080],
["TRP","HH2",1.4590],
["TRP","CZ3",1.9080],
["TRP","HZ3",1.4590],
["TRP","CE3",1.9080],
["TRP","HE3",1.4590],
["TRP","CD2",1.9080],
["TRP","C",1.9080],
["TRP","O",1.6612],
["TYR","N",1.8240],
["TYR","H",0.6000],
["TYR","CA",1.9080],
["TYR","HA",1.3870],
["TYR","CB",1.9080],
["TYR","HB2",1.4870],
["TYR","HB3",1.4870],
["TYR","CG",1.9080],
["TYR","CD1",1.9080],
["TYR","HD1",1.4590],
["TYR","CE1",1.9080],
["TYR","HE1",1.4590],
["TYR","CZ",1.9080],
["TYR","OH",1.7210],
["TYR","HH",0.0000],
["TYR","CE2",1.9080],
["TYR","HE2",1.4590],
["TYR","CD2",1.9080],
["TYR","HD2",1.4590],
["TYR","C",1.9080],
["TYR","O",1.6612],
["VAL","N",1.8240],
["VAL","H",0.6000],
["VAL","CA",1.9080],
["VAL","HA",1.3870],
["VAL","CB",1.9080],
["VAL","HB",1.4870],
["VAL","CG1",1.9080],
["VAL","HG11",1.4870],
["VAL","HG12",1.4870],
["VAL","HG13",1.4870],
["VAL","CG2",1.9080],
["VAL","HG21",1.4870],
["VAL","HG22",1.4870],
["VAL","HG23",1.4870],
["VAL","C",1.9080],
["VAL","O",1.6612],
["CALA","N",1.8240],
["CALA","H",0.6000],
["CALA","CA",1.9080],
["CALA","HA",1.3870],
["CALA","CB",1.9080],
["CALA","HB1",1.4870],
["CALA","HB2",1.4870],
["CALA","HB3",1.4870],
["CALA","C",1.9080],
["CALA","O",1.6612],
["CALA","OXT",1.6612],
["CARG","N",1.8240],
["CARG","H",0.6000],
["CARG","CA",1.9080],
["CARG","HA",1.3870],
["CARG","CB",1.9080],
["CARG","HB2",1.4870],
["CARG","HB3",1.4870],
["CARG","CG",1.9080],
["CARG","HG2",1.4870],
["CARG","HG3",1.4870],
["CARG","CD",1.9080],
["CARG","HD2",1.3870],
["CARG","HD3",1.3870],
["CARG","NE",1.8240],
["CARG","HE",0.6000],
["CARG","CZ",1.9080],
["CARG","NH1",1.8240],
["CARG","HH11",0.6000],
["CARG","HH12",0.6000],
["CARG","NH2",1.8240],
["CARG","HH21",0.6000],
["CARG","HH22",0.6000],
["CARG","C",1.9080],
["CARG","O",1.6612],
["CARG","OXT",1.6612],
["CASN","N",1.8240],
["CASN","H",0.6000],
["CASN","CA",1.9080],
["CASN","HA",1.3870],
["CASN","CB",1.9080],
["CASN","HB2",1.4870],
["CASN","HB3",1.4870],
["CASN","CG",1.9080],
["CASN","OD1",1.6612],
["CASN","ND2",1.8240],
["CASN","HD21",0.6000],
["CASN","HD22",0.6000],
["CASN","C",1.9080],
["CASN","O",1.6612],
["CASN","OXT",1.6612],
["CASP","N",1.8240],
["CASP","H",0.6000],
["CASP","CA",1.9080],
["CASP","HA",1.3870],
["CASP","CB",1.9080],
["CASP","HB2",1.4870],
["CASP","HB3",1.4870],
["CASP","CG",1.9080],
["CASP","OD1",1.6612],
["CASP","OD2",1.6612],
["CASP","C",1.9080],
["CASP","O",1.6612],
["CASP","OXT",1.6612],
["CCYS","N",1.8240],
["CCYS","H",0.6000],
["CCYS","CA",1.9080],
["CCYS","HA",1.3870],
["CCYS","CB",1.9080],
["CCYS","HB2",1.3870],
["CCYS","HB3",1.3870],
["CCYS","SG",2.0000],
["CCYS","HG",0.6000],
["CCYS","C",1.9080],
["CCYS","O",1.6612],
["CCYS","OXT",1.6612],
["CCYX","N",1.8240],
["CCYX","H",0.6000],
["CCYX","CA",1.9080],
["CCYX","HA",1.3870],
["CCYX","CB",1.9080],
["CCYX","HB2",1.3870],
["CCYX","HB3",1.3870],
["CCYX","SG",2.0000],
["CCYX","C",1.9080],
["CCYX","O",1.6612],
["CCYX","OXT",1.6612],
["CGLN","N",1.8240],
["CGLN","H",0.6000],
["CGLN","CA",1.9080],
["CGLN","HA",1.3870],
["CGLN","CB",1.9080],
["CGLN","HB2",1.4870],
["CGLN","HB3",1.4870],
["CGLN","CG",1.9080],
["CGLN","HG2",1.4870],
["CGLN","HG3",1.4870],
["CGLN","CD",1.9080],
["CGLN","OE1",1.6612],
["CGLN","NE2",1.8240],
["CGLN","HE21",0.6000],
["CGLN","HE22",0.6000],
["CGLN","C",1.9080],
["CGLN","O",1.6612],
["CGLN","OXT",1.6612],
["CGLU","N",1.8240],
["CGLU","H",0.6000],
["CGLU","CA",1.9080],
["CGLU","HA",1.3870],
["CGLU","CB",1.9080],
["CGLU","HB2",1.4870],
["CGLU","HB3",1.4870],
["CGLU","CG",1.9080],
["CGLU","HG2",1.4870],
["CGLU","HG3",1.4870],
["CGLU","CD",1.9080],
["CGLU","OE1",1.6612],
["CGLU","OE2",1.6612],
["CGLU","C",1.9080],
["CGLU","O",1.6612],
["CGLU","OXT",1.6612],
["CGLY","N",1.8240],
["CGLY","H",0.6000],
["CGLY","CA",1.9080],
["CGLY","HA",1.3870],
["CGLY","HA3",1.3870],
["CGLY","C",1.9080],
["CGLY","O",1.6612],
["CGLY","OXT",1.6612],
["CHID","N",1.8240],
["CHID","H",0.6000],
["CHID","CA",1.9080],
["CHID","HA",1.3870],
["CHID","CB",1.9080],
["CHID","HB2",1.4870],
["CHID","HB3",1.4870],
["CHID","CG",1.9080],
["CHID","ND1",1.8240],
["CHID","HD1",0.6000],
["CHID","CE1",1.9080],
["CHID","HE1",1.3590],
["CHID","NE2",1.8240],
["CHID","CD2",1.9080],
["CHID","HD2",1.4090],
["CHID","C",1.9080],
["CHID","O",1.6612],
["CHID","OXT",1.6612],
["CHIE","N",1.8240],
["CHIE","H",0.6000],
["CHIE","CA",1.9080],
["CHIE","HA",1.3870],
["CHIE","CB",1.9080],
["CHIE","HB2",1.4870],
["CHIE","HB3",1.4870],
["CHIE","CG",1.9080],
["CHIE","ND1",1.8240],
["CHIE","CE1",1.9080],
["CHIE","HE1",1.3590],
["CHIE","NE2",1.8240],
["CHIE","HE2",0.6000],
["CHIE","CD2",1.9080],
["CHIE","HD2",1.4090],
["CHIE","C",1.9080],
["CHIE","O",1.6612],
["CHIE","OXT",1.6612],
["CHIP","N",1.8240],
["CHIP","H",0.6000],
["CHIP","CA",1.9080],
["CHIP","HA",1.3870],
["CHIP","CB",1.9080],
["CHIP","HB2",1.4870],
["CHIP","HB3",1.4870],
["CHIP","CG",1.9080],
["CHIP","ND1",1.8240],
["CHIP","HD1",0.6000],
["CHIP","CE1",1.9080],
["CHIP","HE1",1.3590],
["CHIP","NE2",1.8240],
["CHIP","HE2",0.6000],
["CHIP","CD2",1.9080],
["CHIP","HD2",1.4090],
["CHIP","C",1.9080],
["CHIP","O",1.6612],
["CHIP","OXT",1.6612],
["CILE","N",1.8240],
["CILE","H",0.6000],
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["NTYR","HA",1.1000],
["NTYR","CB",1.9080],
["NTYR","HB2",1.4870],
["NTYR","HB3",1.4870],
["NTYR","CG",1.9080],
["NTYR","CD1",1.9080],
["NTYR","HD1",1.4590],
["NTYR","CE1",1.9080],
["NTYR","HE1",1.4590],
["NTYR","CZ",1.9080],
["NTYR","OH",1.7210],
["NTYR","HH",0.0000],
["NTYR","CE2",1.9080],
["NTYR","HE2",1.4590],
["NTYR","CD2",1.9080],
["NTYR","HD2",1.4590],
["NTYR","C",1.9080],
["NTYR","O",1.6612],
["NVAL","N",1.8240],
["NVAL","H1",0.6000],
["NVAL","H2",0.6000],
["NVAL","H3",0.6000],
["NVAL","CA",1.9080],
["NVAL","HA",1.1000],
["NVAL","CB",1.9080],
["NVAL","HB",1.4870],
["NVAL","CG1",1.9080],
["NVAL","HG11",1.4870],
["NVAL","HG12",1.4870],
["NVAL","HG13",1.4870],
["NVAL","CG2",1.9080],
["NVAL","HG21",1.4870],
["NVAL","HG22",1.4870],
["NVAL","HG23",1.4870],
["NVAL","C",1.9080],
["NVAL","O",1.6612],
["WAT","HW",0.0000],
["WAT","OW",1.6612],
]
amber_elec_radius_dict = {}
for a in amber_elec_radius_list:
res_key = string.lower(a[0])
res = a[0]
atom = a[1]
if len(res)==4:
if res[0]=="N":
res_key = "nt_"+string.lower(res[1:4])
elif res[0]=="C":
res_key = "ct_"+string.lower(res[1:4])
key = (res_key,atom)
amber_elec_radius_dict[key]=a[2]
if res_key[-3:] =='hie':
key = (res_key[:-3]+'his',atom)
amber_elec_radius_dict[key]=a[2]
print '''# NOTE: This file was autogenerated
amber99_dict = {
'''
for grp in ( 'ala','arg','asp','asn','cys','gln','glu','gly','his',
'hip','hie','hid','ile','leu','lys','met','phe','pro',
'ser','thr','trp','tyr','val' ):
stored.fc_dict = {}
print "'"+string.upper(grp)+"': ["
for res in ( grp,"nt_"+grp,"ct_"+grp):
ch = Champ()
print " ("
if grp=='wat' and len(res)>3:
continue
cmd.fragment(res,"tmp")
stored.pc_dict = {}
stored.at_dict = {}
cmd.iterate("tmp","stored.pc_dict[name]=partial_charge;stored.at_dict[name]=text_type",quiet=1)
if res[0:3]=="ct_":
cmd.alter("name OXT","formal_charge=-1")
elif res[0:3]=="nt_":
cmd.alter("name N","formal_charge=1")
cmd.alter("GLU/OE2|ASP/OD2","formal_charge=-1")
cmd.alter("HIP/ND1|ARG/NH1|LYS/NZ","formal_charge=1")
model = cmd.get_model("tmp")
cmd.delete("tmp")
m1 = ch.insert_model(model)
ch.pattern_detect_chirality(m1)
ch.pattern_orient_bonds(m1)
pat1 = ch.pattern_get_string_with_names(m1)
ch.pattern_detect_chirality(m1)
pat2 = ch.pattern_get_string_with_names(m1)
if pat1!=pat2:
print " Chirality Assignment Error!"
print pat1
print pat2
break
else:
pat = pat1
clean_pat = re.sub("<[^>]*>","",pat)
source = ch.insert_pattern_string(clean_pat)
if ch.match_1v1_b(source,m1)==0:
print " Error: Pattern doesn't match with self!"
pat_isomer = string.replace(pat,"@@","X")
pat_isomer = string.replace(pat_isomer,"@","@@")
pat_isomer = string.replace(pat_isomer,"X","@")
isomer = ch.insert_pattern_string(pat_isomer)
if ch.match_1v1_b(isomer,m1)==1:
if(grp!='gly'):
print " Error: Pattern matches the enatiomer"
pat_racemic = string.replace(pat,"@","")
racemic = ch.insert_pattern_string(pat_racemic)
if ch.match_1v1_b(racemic,source)!=1:
print " Error: Racemic doesn't match source isomer"
if ch.match_1v1_b(racemic,isomer)!=1:
print " Error: Racemic doesn't match enantiomer"
lst = []
for a in string.split(pat,'<'):
for b in string.split(a,'>'):
lst.append(b)
tag_count = 0
pat_list = []
tag_list = []
flag = 0
while 1:
if lst==[]:
break
pat_list.append(lst.pop(0))
if lst==[]:
break;
nam = lst.pop(0)
if nam[0] in ('0','1','2','3','4','5','6','7','8','9'):
name = nam[1:]+nam[0]
else:
name = nam
if res[0:3]=="nt_":
if name=="HT1":
name = "H1"
elif name=="HT2":
name = "H2"
elif name=="HT3":
name = "H3"
tag_list.append((tag_count,"'"+name+"'","'"+stored.at_dict[nam]+"'",
stored.pc_dict[nam],amber_elec_radius_dict[(res,name)]))
pat_list.append("<%d>"%tag_count)
tag_count = tag_count+1
new_pat = string.join(pat_list,'')
print " '"+new_pat+"',"
print " {"
for a in tag_list:
print " %2d: (%-6s, %-6s, %9.4f, %9.4f),"%a
print " },"
print " ),"
print "],"
print "}"