def add_sift_chunk_special_case(self, rec_atom, lig_atom, lig_name, dist):
"""
the case without strength difference
"""
cur_sift = self.get_cur_sift(lig_name , rec_atom)
if structureutil.match_hbond(lig_atom,rec_atom,distance= dist):
if rec_atom.atomic_number == 1:
if 'H_DONOR' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['H_DONOR'], rec_atom.resnum, "exists")
else:
if 'H_ACCEPTOR' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['H_ACCEPTOR'], rec_atom.resnum, "exists")
def add_sift_chunk(self, rec_atom, lig_atom, lig_name, dist):
if self.sifts.has_key(lig_name):
if rec_atom.resnum in self.sifts[lig_name].sift.keys():
cur_sift = self.sifts[lig_name]
else:
self.sifts[lig_name].add_sift_chunk(rec_atom.resnum)
cur_sift = self.sifts[lig_name]
else:
new_sift = sift(lig_name)
new_sift.add_sift_chunk(rec_atom.resnum)
self.sifts[lig_name] = new_sift
cur_sift = new_sift
if 'CONTACT' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['CONTACT'], rec_atom.resnum)
if int(rec_atom) in self.backbone_set:
if 'BACKBONE' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['BACKBONE'], rec_atom.resnum)
else:
if 'SIDECHAIN' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['SIDECHAIN'], rec_atom.resnum)
if int(rec_atom) in self.polar_set:
if 'POLAR' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['POLAR'], rec_atom.resnum)
if int(rec_atom) in self.hydrophobic_set:
if 'HYDROPHOBIC' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['HYDROPHOBIC'], rec_atom.resnum)
if int(rec_atom) in self.aromatic_set:
if 'AROMATIC' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['AROMATIC'], rec_atom.resnum)
if int(rec_atom) in self.charged_set:
if 'CHARGED' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['CHARGED'], rec_atom.resnum)
if structureutil.match_hbond(lig_atom,rec_atom,distance= dist):
if rec_atom.atomic_number == 1:
if 'H_DONOR' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['H_DONOR'], rec_atom.resnum)
else:
if 'H_ACCEPTOR' in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos['H_ACCEPTOR'], rec_atom.resnum)
def add_sift_chunk_special_case(self, rec_atom, lig_atom, lig_name, dist):
"""
the case without strength difference
"""
if self.sifts.has_key(lig_name):
if rec_atom.resnum in self.sifts[lig_name].sift.keys():
cur_sift = self.sifts[lig_name]
else:
self.sifts[lig_name].add_sift_chunk(rec_atom.resnum)
cur_sift = self.sifts[lig_name]
else:
new_sift = sift(lig_name)
new_sift.add_sift_chunk(rec_atom.resnum)
self.sifts[lig_name] = new_sift
cur_sift = new_sift
if structureutil.match_hbond(lig_atom, rec_atom, distance=dist):
if rec_atom.atomic_number == 1:
if "H_DONOR" in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos["H_DONOR"], rec_atom.resnum, "exists")
else:
if "H_ACCEPTOR" in self.active_bits:
cur_sift.turn_sift_bit_on(self.bit_pos["H_ACCEPTOR"], rec_atom.resnum, "exists")