ligand = hf.getLines(argv[1])
name = os.path.basename(argv[1])
name = os.path.splitext(name)[0]
try:
if argv[2] =='-d':
DEBUG=True
except:
pass
lig_atoms = hf.getAtoms(ligand)
ligand_rings = searchPiGroupsLig(lig_atoms)
if not ligand_rings:
print "No rings in the ligand"
exit()
else:
outname = name+"_vector.pdb"
print "Writing out centroid and normals [ %s ]" % outname
out = open(outname, 'w')
for i in ligand_rings:
print "RING", i
res = ligand_rings[i]
for n in res['normal']:
v = hf.vecSum( res['centroid'], n )
out.write( hf.makePdb(coord=v)+'\n' )
out.write( hf.makePdb(coord=res['centroid'])+'\n' )
out.close()
