def test_dist_nb_set_weight(self):
dnbset_weight = DistanceNbSetWeight()
dnbset_weight2 = DistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 1.2,
'upper': 1.3}})
fake_nb_set1 = FakeNbSet(cn=1)
fake_nb_set1.site_voronoi_indices = {0}
fake_nb_set2 = FakeNbSet(cn=2)
fake_nb_set2.site_voronoi_indices = {0, 1}
fake_nb_set3 = FakeNbSet(cn=3)
fake_nb_set3.site_voronoi_indices = {0, 1, 2}
fake_nb_set4 = FakeNbSet(cn=4)
fake_nb_set4.site_voronoi_indices = {0, 1, 2, 3}
fake_nb_set5 = FakeNbSet(cn=5)
fake_nb_set5.site_voronoi_indices = {0, 1, 2, 3, 4}
fake_nb_set5_m2 = FakeNbSet(cn=4)
fake_nb_set5_m2.site_voronoi_indices = {0, 1, 3, 4}
fake_nb_set6 = FakeNbSet(cn=6)
fake_nb_set6.site_voronoi_indices = {0, 1, 2, 3, 4, 5}
fake_nb_set7 = FakeNbSet(cn=7)
fake_nb_set7.site_voronoi_indices = {0, 1, 2, 3, 4, 5, 6}
fake_nb_set1.isite = 0
fake_nb_set2.isite = 0
fake_nb_set3.isite = 0
fake_nb_set4.isite = 0
fake_nb_set5.isite = 0
fake_nb_set5_m2.isite = 0
fake_nb_set6.isite = 0
fake_nb_set7.isite = 0
dummy_se = DummyStructureEnvironments()
dummy_se.neighbors_sets = []
dummy_se.neighbors_sets.append({})
dummy_se.neighbors_sets[0][1] = [fake_nb_set1]
dummy_se.neighbors_sets[0][2] = [fake_nb_set2]
dummy_se.neighbors_sets[0][3] = [fake_nb_set3]
dummy_se.neighbors_sets[0][4] = [fake_nb_set4, fake_nb_set5_m2]
dummy_se.neighbors_sets[0][5] = [fake_nb_set5]
dummy_se.neighbors_sets[0][6] = [fake_nb_set6]
dummy_se.neighbors_sets[0][7] = [fake_nb_set7]
dummy_voronoi = DummyVoronoiContainer()
dummy_voronoi.voronoi_list2 = []
dummy_voronoi.voronoi_list2.append([])
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.0}) # 0
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.2}) # 1
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.225}) # 2
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.25}) # 3
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.275}) # 4
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.3}) # 5
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.8}) # 6
# Following fake neighbor dict is not in the neighbors sets
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.55}) # 7
for fake_nb_set in [fake_nb_set1, fake_nb_set2, fake_nb_set3, fake_nb_set4, fake_nb_set5, fake_nb_set5_m2,
fake_nb_set6, fake_nb_set7]:
fake_nb_set.normalized_distances = [dummy_voronoi.voronoi_list2[0][ivoro_nb]['normalized_distance']
for ivoro_nb in fake_nb_set.site_voronoi_indices]
dummy_se.voronoi = dummy_voronoi
cn_map1 = (1, 0)
cn_map2 = (2, 0)
cn_map3 = (3, 0)
cn_map4 = (4, 0)
cn_map5 = (5, 0)
cn_map5_m2 = (4, 1)
cn_map6 = (6, 0)
cn_map7 = (7, 0)
myweight1 = dnbset_weight.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweight1, 0.0, delta=1e-8)
myweight2 = dnbset_weight.weight(fake_nb_set2, dummy_se, cn_map=cn_map2, additional_info=None)
self.assertAlmostEqual(myweight2, 0.103515625, delta=1e-8)
myweight3 = dnbset_weight.weight(fake_nb_set3, dummy_se, cn_map=cn_map3, additional_info=None)
self.assertAlmostEqual(myweight3, 0.5, delta=1e-8)
myweight4 = dnbset_weight.weight(fake_nb_set4, dummy_se, cn_map=cn_map4, additional_info=None)
self.assertAlmostEqual(myweight4, 0.896484375, delta=1e-8)
myweight5 = dnbset_weight.weight(fake_nb_set5, dummy_se, cn_map=cn_map5, additional_info=None)
self.assertAlmostEqual(myweight5, 1.0, delta=1e-8)
myweight5_m2 = dnbset_weight.weight(fake_nb_set5_m2, dummy_se, cn_map=cn_map5_m2, additional_info=None)
self.assertAlmostEqual(myweight5_m2, 0.103515625, delta=1e-8)
myweight7 = dnbset_weight.weight(fake_nb_set7, dummy_se, cn_map=cn_map7, additional_info=None)
self.assertAlmostEqual(myweight7, 1.0, delta=1e-8)
myweight_2_3 = dnbset_weight2.weight(fake_nb_set3, dummy_se, cn_map=cn_map3, additional_info=None)
self.assertAlmostEqual(myweight_2_3, 0.5, delta=1e-8)
myweight_2_4 = dnbset_weight2.weight(fake_nb_set4, dummy_se, cn_map=cn_map4, additional_info=None)
self.assertAlmostEqual(myweight_2_4, 0.84375, delta=1e-8)
myweight_2_2 = dnbset_weight2.weight(fake_nb_set2, dummy_se, cn_map=cn_map2, additional_info=None)
self.assertAlmostEqual(myweight_2_2, 0.15625, delta=1e-8)
dnbset_weight3 = DistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 1.5,
'upper': 1.7}},
nbs_source='nb_sets')
dnbset_weight4 = DistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 1.5,
'upper': 1.7}},
nbs_source='voronoi')
myweight_3_6 = dnbset_weight3.weight(fake_nb_set6, dummy_se, cn_map=cn_map6, additional_info=None)
self.assertAlmostEqual(myweight_3_6, 1.0, delta=1e-8)
myweight_4_6 = dnbset_weight4.weight(fake_nb_set6, dummy_se, cn_map=cn_map6, additional_info=None)
self.assertAlmostEqual(myweight_4_6, 0.15625, delta=1e-8)
deltadnbset_weight = DeltaDistanceNbSetWeight(weight_function={'function': 'smootherstep',
'options': {'lower': 0.05,
'upper': 0.15}})
myweightdelta1 = deltadnbset_weight.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweightdelta1, 1.0, delta=1e-8)
myweightdelta2 = deltadnbset_weight.weight(fake_nb_set2, dummy_se, cn_map=cn_map2, additional_info=None)
self.assertAlmostEqual(myweightdelta2, 0.0, delta=1e-8)
myweightdelta3 = deltadnbset_weight.weight(fake_nb_set3, dummy_se, cn_map=cn_map3, additional_info=None)
self.assertAlmostEqual(myweightdelta3, 0.0, delta=1e-8)
deltadnbset_weight2 = DeltaDistanceNbSetWeight(weight_function={'function': 'smootherstep',
'options': {'lower': 0.1,
'upper': 0.3}})
myweightdelta1 = deltadnbset_weight2.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweightdelta1, 0.5, delta=1e-8)
myweightdelta2 = deltadnbset_weight2.weight(fake_nb_set2, dummy_se, cn_map=cn_map2, additional_info=None)
self.assertAlmostEqual(myweightdelta2, 0.0, delta=1e-8)
myweightdelta3 = deltadnbset_weight2.weight(fake_nb_set3, dummy_se, cn_map=cn_map3, additional_info=None)
self.assertAlmostEqual(myweightdelta3, 0.0, delta=1e-8)
deltadnbset_weight3 = DeltaDistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 0.1,
'upper': 0.5}})
myweightdelta1 = deltadnbset_weight3.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweightdelta1, 0.15625, delta=1e-8)
myweightdelta6 = deltadnbset_weight3.weight(fake_nb_set6, dummy_se, cn_map=cn_map6, additional_info=None)
self.assertAlmostEqual(myweightdelta6, 0.31640625, delta=1e-8)
deltadnbset_weight4 = DeltaDistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 0.1,
'upper': 0.5}},
nbs_source='nb_sets')
myweightdelta1 = deltadnbset_weight4.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweightdelta1, 0.15625, delta=1e-8)
myweightdelta6 = deltadnbset_weight4.weight(fake_nb_set6, dummy_se, cn_map=cn_map6, additional_info=None)
self.assertAlmostEqual(myweightdelta6, 1.0, delta=1e-8)
def test_dist_nb_set_weight(self):
dnbset_weight = DistanceNbSetWeight()
dnbset_weight2 = DistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 1.2,
'upper': 1.3}})
fake_nb_set1 = FakeNbSet(cn=1)
fake_nb_set1.site_voronoi_indices = {0}
fake_nb_set2 = FakeNbSet(cn=2)
fake_nb_set2.site_voronoi_indices = {0, 1}
fake_nb_set3 = FakeNbSet(cn=3)
fake_nb_set3.site_voronoi_indices = {0, 1, 2}
fake_nb_set4 = FakeNbSet(cn=4)
fake_nb_set4.site_voronoi_indices = {0, 1, 2, 3}
fake_nb_set5 = FakeNbSet(cn=5)
fake_nb_set5.site_voronoi_indices = {0, 1, 2, 3, 4}
fake_nb_set5_m2 = FakeNbSet(cn=4)
fake_nb_set5_m2.site_voronoi_indices = {0, 1, 3, 4}
fake_nb_set6 = FakeNbSet(cn=6)
fake_nb_set6.site_voronoi_indices = {0, 1, 2, 3, 4, 5}
fake_nb_set7 = FakeNbSet(cn=7)
fake_nb_set7.site_voronoi_indices = {0, 1, 2, 3, 4, 5, 6}
fake_nb_set1.isite = 0
fake_nb_set2.isite = 0
fake_nb_set3.isite = 0
fake_nb_set4.isite = 0
fake_nb_set5.isite = 0
fake_nb_set5_m2.isite = 0
fake_nb_set6.isite = 0
fake_nb_set7.isite = 0
dummy_se = DummyStructureEnvironments()
dummy_se.neighbors_sets = []
dummy_se.neighbors_sets.append({})
dummy_se.neighbors_sets[0][1] = [fake_nb_set1]
dummy_se.neighbors_sets[0][2] = [fake_nb_set2]
dummy_se.neighbors_sets[0][3] = [fake_nb_set3]
dummy_se.neighbors_sets[0][4] = [fake_nb_set4, fake_nb_set5_m2]
dummy_se.neighbors_sets[0][5] = [fake_nb_set5]
dummy_se.neighbors_sets[0][6] = [fake_nb_set6]
dummy_se.neighbors_sets[0][7] = [fake_nb_set7]
dummy_voronoi = DummyVoronoiContainer()
dummy_voronoi.voronoi_list2 = []
dummy_voronoi.voronoi_list2.append([])
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.0}) # 0
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.2}) # 1
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.225}) # 2
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.25}) # 3
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.275}) # 4
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.3}) # 5
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.8}) # 6
# Following fake neighbor dict is not in the neighbors sets
dummy_voronoi.voronoi_list2[0].append({'normalized_distance': 1.55}) # 7
for fake_nb_set in [fake_nb_set1, fake_nb_set2, fake_nb_set3, fake_nb_set4, fake_nb_set5, fake_nb_set5_m2,
fake_nb_set6, fake_nb_set7]:
fake_nb_set.normalized_distances = [dummy_voronoi.voronoi_list2[0][ivoro_nb]['normalized_distance']
for ivoro_nb in fake_nb_set.site_voronoi_indices]
dummy_se.voronoi = dummy_voronoi
cn_map1 = (1, 0)
cn_map2 = (2, 0)
cn_map3 = (3, 0)
cn_map4 = (4, 0)
cn_map5 = (5, 0)
cn_map5_m2 = (4, 1)
cn_map6 = (6, 0)
cn_map7 = (7, 0)
myweight1 = dnbset_weight.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweight1, 0.0, delta=1e-8)
myweight2 = dnbset_weight.weight(fake_nb_set2, dummy_se, cn_map=cn_map2, additional_info=None)
self.assertAlmostEqual(myweight2, 0.103515625, delta=1e-8)
myweight3 = dnbset_weight.weight(fake_nb_set3, dummy_se, cn_map=cn_map3, additional_info=None)
self.assertAlmostEqual(myweight3, 0.5, delta=1e-8)
myweight4 = dnbset_weight.weight(fake_nb_set4, dummy_se, cn_map=cn_map4, additional_info=None)
self.assertAlmostEqual(myweight4, 0.896484375, delta=1e-8)
myweight5 = dnbset_weight.weight(fake_nb_set5, dummy_se, cn_map=cn_map5, additional_info=None)
self.assertAlmostEqual(myweight5, 1.0, delta=1e-8)
myweight5_m2 = dnbset_weight.weight(fake_nb_set5_m2, dummy_se, cn_map=cn_map5_m2, additional_info=None)
self.assertAlmostEqual(myweight5_m2, 0.103515625, delta=1e-8)
myweight7 = dnbset_weight.weight(fake_nb_set7, dummy_se, cn_map=cn_map7, additional_info=None)
self.assertAlmostEqual(myweight7, 1.0, delta=1e-8)
myweight_2_3 = dnbset_weight2.weight(fake_nb_set3, dummy_se, cn_map=cn_map3, additional_info=None)
self.assertAlmostEqual(myweight_2_3, 0.5, delta=1e-8)
myweight_2_4 = dnbset_weight2.weight(fake_nb_set4, dummy_se, cn_map=cn_map4, additional_info=None)
self.assertAlmostEqual(myweight_2_4, 0.84375, delta=1e-8)
myweight_2_2 = dnbset_weight2.weight(fake_nb_set2, dummy_se, cn_map=cn_map2, additional_info=None)
self.assertAlmostEqual(myweight_2_2, 0.15625, delta=1e-8)
dnbset_weight3 = DistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 1.5,
'upper': 1.7}},
nbs_source='nb_sets')
dnbset_weight4 = DistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 1.5,
'upper': 1.7}},
nbs_source='voronoi')
myweight_3_6 = dnbset_weight3.weight(fake_nb_set6, dummy_se, cn_map=cn_map6, additional_info=None)
self.assertAlmostEqual(myweight_3_6, 1.0, delta=1e-8)
myweight_4_6 = dnbset_weight4.weight(fake_nb_set6, dummy_se, cn_map=cn_map6, additional_info=None)
self.assertAlmostEqual(myweight_4_6, 0.15625, delta=1e-8)
deltadnbset_weight = DeltaDistanceNbSetWeight(weight_function={'function': 'smootherstep',
'options': {'lower': 0.05,
'upper': 0.15}})
myweightdelta1 = deltadnbset_weight.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweightdelta1, 1.0, delta=1e-8)
myweightdelta2 = deltadnbset_weight.weight(fake_nb_set2, dummy_se, cn_map=cn_map2, additional_info=None)
self.assertAlmostEqual(myweightdelta2, 0.0, delta=1e-8)
myweightdelta3 = deltadnbset_weight.weight(fake_nb_set3, dummy_se, cn_map=cn_map3, additional_info=None)
self.assertAlmostEqual(myweightdelta3, 0.0, delta=1e-8)
deltadnbset_weight2 = DeltaDistanceNbSetWeight(weight_function={'function': 'smootherstep',
'options': {'lower': 0.1,
'upper': 0.3}})
myweightdelta1 = deltadnbset_weight2.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweightdelta1, 0.5, delta=1e-8)
myweightdelta2 = deltadnbset_weight2.weight(fake_nb_set2, dummy_se, cn_map=cn_map2, additional_info=None)
self.assertAlmostEqual(myweightdelta2, 0.0, delta=1e-8)
myweightdelta3 = deltadnbset_weight2.weight(fake_nb_set3, dummy_se, cn_map=cn_map3, additional_info=None)
self.assertAlmostEqual(myweightdelta3, 0.0, delta=1e-8)
deltadnbset_weight3 = DeltaDistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 0.1,
'upper': 0.5}})
myweightdelta1 = deltadnbset_weight3.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweightdelta1, 0.15625, delta=1e-8)
myweightdelta6 = deltadnbset_weight3.weight(fake_nb_set6, dummy_se, cn_map=cn_map6, additional_info=None)
self.assertAlmostEqual(myweightdelta6, 0.31640625, delta=1e-8)
deltadnbset_weight4 = DeltaDistanceNbSetWeight(weight_function={'function': 'smoothstep',
'options': {'lower': 0.1,
'upper': 0.5}},
nbs_source='nb_sets')
myweightdelta1 = deltadnbset_weight4.weight(fake_nb_set1, dummy_se, cn_map=cn_map1, additional_info=None)
self.assertAlmostEqual(myweightdelta1, 0.15625, delta=1e-8)
myweightdelta6 = deltadnbset_weight4.weight(fake_nb_set6, dummy_se, cn_map=cn_map6, additional_info=None)
self.assertAlmostEqual(myweightdelta6, 1.0, delta=1e-8)