amb_aname, amb_atype, amb_acharge = amb_atom
# The following code for mapping GMX -> AMBER atom names
# assumes that the atoms in the GMX .rtp and AMBER .off
# dictionaries come in the same order. This is a sanity check
# that checks to see if the atom type and atomic charge are
# indeed the same.
if gmx_atype != amb_atype:
print "Atom types don't match for", resname, gmx_atom, amb_atom
raise RuntimeError
if gmx_acharge != amb_acharge:
print "Atomic charges don't match for", resname, gmx_atom, amb_atom
raise RuntimeError
# Print the atoms that are renamed
# if gmx_aname != amb_aname:
# print "%s (AMBER) %s <-> %s (GMX)" % (resname, amb_aname, gmx_aname)
gmx_amb_amap.setdefault(resname, OrderedDict())[gmx_aname] = amb_aname
amb_gmx_amap.setdefault(resname, OrderedDict())[amb_aname] = gmx_aname
amber_atomnames = OrderedDict([(k, set(v.keys())) for k, v in amb_gmx_amap.items()])
max_reslen = max([len(v) for v in amber_atomnames.values()])
# Begin with an AMBER-compatible PDB file
# Please ensure by hand :)
pdb = Molecule(sys.argv[1], build_topology=False)
gmx_pdb = copy.deepcopy(pdb)
del gmx_pdb.Data['elem']
# Convert to a GROMACS-compatible PDB file
# This mainly involves renaming atoms and residues,
# notably hydrogen names.
if chrm_atype[0] == '5':
if chrm_atype[-1] == 'P':
chrm_atype = '6+'
else:
chrm_atype = str(6) + chrm_atype[1:]
if gmx_atype != chrm_atype:
if gmx_atype not in chrm_star:
print "Atom types don't match for", resname, gmx_atom, chrm_atom
# raise RuntimeError
if gmx_acharge != chrm_acharge:
print "Atomic charges don't match for", resname, gmx_atom, chrm_atom
# raise RuntimeError
# Print the atoms that are renamed
# if gmx_aname != chrm_aname:
# print "%s (AMBER) %s <-> %s (CHARMM)" % (resname, chrm_aname, gmx_aname)
gmx_chrm_amap.setdefault(resname, OrderedDict())[gmx_aname] = chrm_aname
chrm_gmx_amap.setdefault(resname, OrderedDict())[chrm_aname] = gmx_aname
chrm_atomnames = OrderedDict([(k, set(v.keys())) for k, v in chrm_gmx_amap.items()])
max_reslen = max([len(v) for v in chrm_atomnames.values()])
pdb_in = sys.argv[1]
# rewrite the gmx pdb using mdtraj
_exec('python ~/scripts/manip_proteins/mdt_rewrite_pdb.py --p0 %s --pf mdt_%s' % (pdb_in, pdb_in))
# run pdb thru/chrm charmming
_exec('python ~/local/charmming/parser_v3.py mdt_%s' % (pdb_in))
# Begin with an GMX-compatible PDB file
# Please ensure by hand :)
pdb = Molecule(pdb_in, build_topology=False)
