class ComplexPlaneBasedComplexTestCase(unittest.TestCase):
"""using cache and without cache cases altogether"""
def setUp(self):
c_id = "2NLJ_C"
#c_id = "1SLG_D"
from ve.fp.fp_80 import Residue
atg = load_pdb_struct(os.path.join(data237_complex_root, c_id, "antigen.pdb"), Residue)
atb = load_pdb_struct(os.path.join(data237_complex_root, c_id, "antibody.pdb"), Residue)
self.c = ComplexPlaneBasedComplex(complex_id = c_id, antigen = atg, antibody = atb)
def test_fp_length_use_tri_atg_as_rec(self):
"""
test the fp length
in case:
1, antigen is set as the receptor
2, iterate through antigen residue triangles
"""
fp_str = self.c.gen_fp_str(use_tri = True, atg_as_receptor = True, use_cache = False)
actual = len(fp_str.split(","))
fp_str_using_cache = self.c.gen_fp_str(use_tri = True, atg_as_receptor = True, use_cache = True)
actual_using_cache = len(fp_str.split(","))
expected = sum(overall_atg_dist.values()) * (80+15) + sum(overall_atb_dist.values()) * 80
self.assertEqual(actual, expected)
self.assertEqual(actual_using_cache, expected)
def test_fp_length_use_res_atg_as_rec(self):
"""
test the fp length
in case:
1, antigen is set as the receptor
2, iterate through antigen residues
"""
overall_atg_dist,overall_atb_dist = OverallSpatialDistribution.from_cache()
fp_str = self.c.gen_fp_str(use_tri = False, atg_as_receptor = True, use_cache = False)
actual = len(fp_str.split(","))
fp_str_using_cache = self.c.gen_fp_str(use_tri = False, atg_as_receptor = True, use_cache = True)
actual_using_cache = len(fp_str.split(","))
expected = sum(overall_atg_dist.values()) * (80+15) + sum(overall_atb_dist.values()) * 80
self.assertEqual(actual, expected)
self.assertEqual(actual_using_cache, expected)
def test_fp_length_use_res_atb_as_rec(self):
"""
test the fp length
in case:
1, antibody is set as the receptor
2, iterate through antigen residues
"""
overall_atg_dist,overall_atb_dist = OverallSpatialDistribution.from_cache()
fp_str = self.c.gen_fp_str(use_tri = False, atg_as_receptor = False, use_cache = False)
actual = len(fp_str.split(","))
fp_str_using_cache = self.c.gen_fp_str(use_tri = False, atg_as_receptor = False, use_cache = True)
actual_using_cache = len(fp_str.split(","))
expected = sum(overall_atg_dist.values()) * 80 + sum(overall_atb_dist.values()) * (80 + 15)
self.assertEqual(actual, expected)
self.assertEqual(actual_using_cache, expected)
def test_fp_length_use_tri_atb_as_rec(self):
"""
test the fp length
in case:
1, antibody is set as the receptor
2, iterate through antigen residue triangles
"""
overall_atg_dist,overall_atb_dist = OverallSpatialDistribution.from_cache()
fp_str = self.c.gen_fp_str(use_tri = True, atg_as_receptor = False, use_cache = False)
actual = len(fp_str.split(","))
fp_str_using_cache = self.c.gen_fp_str(use_tri = True, atg_as_receptor = False, use_cache = True)
actual_using_cache = len(fp_str.split(","))
expected = sum(overall_atg_dist.values()) * 80 + sum(overall_atb_dist.values()) * (80 + 15)
self.assertEqual(actual, expected)
self.assertEqual(actual_using_cache, expected)
