def gen_fp_str(self, use_tri = True, atg_as_receptor = True, use_cache = True):
#antigen side
if use_tri:
if use_cache:
C.set_signature("atg_tri_%s_plane" %self.plane_type)
fps1 = C.load(self.c_id, self, complex_fp_cls = PaddedComplexFingerPrint)
else:
fps1 = self.gen_fp_by_splitting_cylinder(bases=self.atg.residues,
targets=[(0,self.get_triangles())],
fps = PaddedComplexFingerPrint())
else:
if use_cache:
C.set_signature("atg_res_%s_plane" %self.plane_type)
fps1 = C.load(self.c_id, self, complex_fp_cls = PaddedComplexFingerPrint)
else:
fps1 = self.gen_fp_by_splitting_cylinder(bases=self.atg.residues,
targets=[(0,self.atg.residues)],
fps = PaddedComplexFingerPrint())
#padded fp str
_, atg_res_dist = self.get_atg_res_spat_dist()
str1 = fps1.fp_str(overall_atg_dist, atg_res_dist, number_type=int)
#antibody side
if use_cache:
C.set_signature("atb_res_%s_plane" %self.plane_type)
fps2 = C.load(self.c_id, self, complex_fp_cls = PaddedComplexFingerPrint)
else:
fps2 = self.gen_fp_by_splitting_cylinder(bases=self.atb.residues,
targets=[(0,self.atb.residues)],
fps = PaddedComplexFingerPrint())
#padded fp str
_, atb_res_dist = self.get_atb_res_spat_dist()
str2 = fps2.fp_str(overall_atb_dist, atb_res_dist, number_type=int)
#interactive force
if atg_as_receptor:
#atg as receptor
if use_cache:
C.set_signature("interactive_force_atG_as_rec")
fps3 = C.load(self.c_id, self, complex_fp_cls = PaddedComplexFingerPrint)
else:
fps3 = get_15bits(receptor = self.atg, binder = self.atb,
fp = PaddedComplexFingerPrint())
str3 = fps3.fp_str(overall_atg_dist, atg_res_dist, number_type = int)
else:
#atb as receptor
if use_cache:
C.set_signature("interactive_force_atB_as_rec")
fps3 = C.load(self.c_id, self, complex_fp_cls = PaddedComplexFingerPrint)
else:
fps3 = get_15bits(binder = self.atg, receptor = self.atb,
fp = PaddedComplexFingerPrint())
str3 = fps3.fp_str(overall_atb_dist, atb_res_dist, number_type = int)
return ",".join([str1, str2, str3])
def gen_if_residue_fp_atb(self, fp = None):
"""
interactive force finger print, antibody as the receptor
for each residue
"""
logger.info("interactive force finger print, antibody as the receptor")
return get_15bits(receptor= self.atb, binder= self.atg, fp = fp)