diff --git a/tests/data/sa_idt.yaml b/tests/data/sa_idt_1.yaml similarity index 100% rename from tests/data/sa_idt.yaml rename to tests/data/sa_idt_1.yaml diff --git a/tests/data/sa_idt_2.yaml b/tests/data/sa_idt_2.yaml new file mode 100644 index 00000000..70dd5349 --- /dev/null +++ b/tests/data/sa_idt_2.yaml @@ -0,0 +1,642 @@ +kinetics: + IDT: + 0: + 1.0: + 10.0: + 1200.0: + 0: -0.1753106434982762 + 1: -0.0011419103716593176 + 2: -7.318986991341767e-07 + 3: 0.020702550292359043 + 4: 0.00042214577901727963 + 5: 0.00024996447613417693 + 6: 0.03676934712603962 + 7: -0.019784720401930436 + 8: -0.00022628276665102702 + 9: -6.190104149049279e-06 + 10: 4.941724038372842e-06 + 11: -1.0886412239793183e-06 + 12: -2.585541207429145e-07 + 13: -5.011241500983893e-06 + 14: 0.0017443727286690794 + 15: 0.12127708624343236 + 16: 1.427589760167372e-05 + 17: 5.076852735641538e-05 + 18: -0.0027389940471980977 + 19: 0.014514480854698732 + 20: 2.032399745863296e-05 + 21: 1.763222720462427e-05 + 22: 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--git a/tests/test_simulate_adapters/test_cantera_IDT.py b/tests/test_simulate_adapters/test_cantera_IDT.py index 80da8d59..320f4082 100644 --- a/tests/test_simulate_adapters/test_cantera_IDT.py +++ b/tests/test_simulate_adapters/test_cantera_IDT.py @@ -527,7 +527,7 @@ def test_calculate_chebyshev_rate_coefficient(): def test_get_top_sa_coefficients(): """Test the get_top_sa_coefficients() function""" - data_path = os.path.join(TEST_DATA_BASE_PATH, 'sa_idt.yaml') + data_path = os.path.join(TEST_DATA_BASE_PATH, 'sa_idt_1.yaml') top_sa_dict = get_top_sa_coefficients(idt_sa_dict=read_yaml_file(data_path), top_species=10, top_reactions=10) @@ -572,6 +572,30 @@ def test_get_top_sa_coefficients(): 24: -0.001310798627769729, 27: -0.0008972909873407294} + data_path = os.path.join(TEST_DATA_BASE_PATH, 'sa_idt_2.yaml') + top_sa_dict = get_top_sa_coefficients(idt_sa_dict=read_yaml_file(data_path), + top_species=10, + top_reactions=10) + assert top_sa_dict['kinetics']['IDT'][0][1.0][10.0][1200.0] == {0: -0.1753106434982762, + 15: 0.12127708624343236, + 62: -0.1253435501225756, + 65: -0.1845257082104551, + 66: -0.1334340281883038, + 85: -0.10664923956319464, + 90: 0.12718281741288295, + 108: -0.15507533285747638, + 165: -0.11471694565718685, + 245: -0.11446478011585266} + assert top_sa_dict['thermo']['IDT'][0][1.0][10.0][1200.0] == {2: -0.005988036940960675, + 3: -0.09572951383236826, + 4: 0.0210129385535655, + 5: -0.04500208755278678, + 9: 0.08203778520740615, + 10: 0.005072337466243485, + 12: -0.01147549061238161, + 24: 0.011809516976394461, + 34: 0.005113408917627866, + 35: 0.005070908258511206} def teardown_module(): """