예제 #1
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파일: test_GF_KH.py 프로젝트: 2AUK/SFED 
def test_kh_ethylbenzene():
    sfed_o = sfed_gf_3drism(gcethylbenzene.grids["HO"].grid,
                            gcethylbenzene.grids["CO"].grid,
                            gcethylbenzene.grids["HH1"].grid,
                            gcethylbenzene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcethylbenzene.delta)
    np.testing.assert_almost_equal(sfe, 17.4067188, prec)
예제 #2
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파일: test_GF_KH.py 프로젝트: 2AUK/SFED 
def test_kh_n_decane():
    sfed_o = sfed_gf_3drism(gcn_decane.grids["HO"].grid,
                            gcn_decane.grids["CO"].grid,
                            gcn_decane.grids["HH1"].grid,
                            gcn_decane.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcn_decane.delta)
    np.testing.assert_almost_equal(sfe, 33.628554900000012, prec)
예제 #3
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파일: test_GF_KH.py 프로젝트: 2AUK/SFED 
def test_kh_24dimepen():
    sfed_o = sfed_gf_3drism(gc24dimepen.grids["HO"].grid,
                            gc24dimepen.grids["CO"].grid,
                            gc24dimepen.grids["HH1"].grid,
                            gc24dimepen.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc24dimepen.delta)
    np.testing.assert_almost_equal(sfe, 23.5298981, prec)
예제 #4
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파일: test_GF_KH.py 프로젝트: 2AUK/SFED 
def test_kh_ethene():
    sfed_o = sfed_gf_3drism(gcethene.grids["HO"].grid,
                            gcethene.grids["CO"].grid,
                            gcethene.grids["HH1"].grid,
                            gcethene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcethene.delta)
    np.testing.assert_almost_equal(sfe, 8.2472757000000012, prec)
예제 #5
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파일: test_GF_KH.py 프로젝트: 2AUK/SFED 
def test_kh_3methbut1e():
    sfed_o = sfed_gf_3drism(gc3methbut1e.grids["HO"].grid,
                            gc3methbut1e.grids["CO"].grid,
                            gc3methbut1e.grids["HH1"].grid,
                            gc3methbut1e.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc3methbut1e.delta)
    np.testing.assert_almost_equal(sfe, 16.992602400000003, prec)
예제 #6
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파일: test_GF_KH.py 프로젝트: 2AUK/SFED 
def test_kh_3methbut1ol():
    sfed_o = sfed_gf_3drism(gc3methbut1ol.grids["HO"].grid,
                            gc3methbut1ol.grids["CO"].grid,
                            gc3methbut1ol.grids["HH1"].grid,
                            gc3methbut1ol.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc3methbut1ol.delta)
    np.testing.assert_almost_equal(sfe, 13.032708299999999, prec)
예제 #7
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_phenol():
    sfed_o = sfed_hnc_3drism(gcphenol.grids["HO"].grid,
                             gcphenol.grids["CO"].grid,
                             gcphenol.grids["HH1"].grid,
                             gcphenol.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcphenol.delta)
    np.testing.assert_almost_equal(sfe, 10.004053400000004, prec)
예제 #8
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_nhexylbenzene():
    sfed_o = sfed_hnc_3drism(gcnhexylbenzene.grids["HO"].grid,
                             gcnhexylbenzene.grids["CO"].grid,
                             gcnhexylbenzene.grids["HH1"].grid,
                             gcnhexylbenzene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcnhexylbenzene.delta)
    np.testing.assert_almost_equal(sfe, 34.343854200000003, prec)
예제 #9
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_n_decane():
    sfed_o = sfed_hnc_3drism(gcn_decane.grids["HO"].grid,
                             gcn_decane.grids["CO"].grid,
                             gcn_decane.grids["HH1"].grid,
                             gcn_decane.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcn_decane.delta)
    np.testing.assert_almost_equal(sfe, 38.708364999999986, prec)
예제 #10
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_n_hexane():
    sfed_o = sfed_hnc_3drism(gcn_hexane.grids["HO"].grid,
                             gcn_hexane.grids["CO"].grid,
                             gcn_hexane.grids["HH1"].grid,
                             gcn_hexane.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcn_hexane.delta)
    np.testing.assert_almost_equal(sfe, 25.229383300000002, prec)
예제 #11
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_ethylbenzene():
    sfed_o = sfed_hnc_3drism(gcethylbenzene.grids["HO"].grid,
                             gcethylbenzene.grids["CO"].grid,
                             gcethylbenzene.grids["HH1"].grid,
                             gcethylbenzene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcethylbenzene.delta)
    np.testing.assert_almost_equal(sfe, 20.870769200000005, prec)
예제 #12
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_ethene():
    sfed_o = sfed_hnc_3drism(gcethene.grids["HO"].grid,
                             gcethene.grids["CO"].grid,
                             gcethene.grids["HH1"].grid,
                             gcethene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcethene.delta)
    np.testing.assert_almost_equal(sfe, 10.31170904, prec)
예제 #13
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_24dimepen():
    sfed_o = sfed_hnc_3drism(gc24dimepen.grids["HO"].grid,
                             gc24dimepen.grids["CO"].grid,
                             gc24dimepen.grids["HH1"].grid,
                             gc24dimepen.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc24dimepen.delta)
    np.testing.assert_almost_equal(sfe, 27.0335991, prec)
예제 #14
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_3methbut1ol():
    sfed_o = sfed_hnc_3drism(gc3methbut1ol.grids["HO"].grid,
                             gc3methbut1ol.grids["CO"].grid,
                             gc3methbut1ol.grids["HH1"].grid,
                             gc3methbut1ol.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc3methbut1ol.delta)
    np.testing.assert_almost_equal(sfe, 16.134206600000002, prec)
예제 #15
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파일: test_GF_KH.py 프로젝트: 2AUK/SFED 
def test_kh_nhexylbenzene():
    sfed_o = sfed_gf_3drism(gcnhexylbenzene.grids["HO"].grid,
                            gcnhexylbenzene.grids["CO"].grid,
                            gcnhexylbenzene.grids["HH1"].grid,
                            gcnhexylbenzene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcnhexylbenzene.delta)
    np.testing.assert_almost_equal(sfe, 29.3887, prec)
예제 #16
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_nhexylbenzene():
    sfed_o = sfed_kh_3drism(gcnhexylbenzene.grids["HO"].grid,
                            gcnhexylbenzene.grids["CO"].grid,
                            gcnhexylbenzene.grids["HH1"].grid,
                            gcnhexylbenzene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcnhexylbenzene.delta)
    np.testing.assert_almost_equal(sfe, 42.573009200000008, prec)
예제 #17
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파일: test_HNC.py 프로젝트: 2AUK/SFED 
def test_3methbut1e():
    sfed_o = sfed_hnc_3drism(gc3methbut1e.grids["HO"].grid,
                             gc3methbut1e.grids["CO"].grid,
                             gc3methbut1e.grids["HH1"].grid,
                             gc3methbut1e.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc3methbut1e.delta)
    np.testing.assert_almost_equal(sfe, 20.097975400000003, prec)
예제 #18
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_n_hexane():
    sfed_o = sfed_kh_3drism(gcn_hexane.grids["HO"].grid,
                            gcn_hexane.grids["CO"].grid,
                            gcn_hexane.grids["HH1"].grid,
                            gcn_hexane.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcn_hexane.delta)
    np.testing.assert_almost_equal(sfe, 30.277262180000001, prec)
예제 #19
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_phenol():
    sfed_o = sfed_kh_3drism(gcphenol.grids["HO"].grid,
                            gcphenol.grids["CO"].grid,
                            gcphenol.grids["HH1"].grid,
                            gcphenol.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcphenol.delta)
    np.testing.assert_almost_equal(sfe, 13.918498, prec)
예제 #20
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_ethylbenzene():
    sfed_o = sfed_kh_3drism(gcethylbenzene.grids["HO"].grid,
                            gcethylbenzene.grids["CO"].grid,
                            gcethylbenzene.grids["HH1"].grid,
                            gcethylbenzene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcethylbenzene.delta)
    np.testing.assert_almost_equal(sfe, 26.079809900000001, prec)
예제 #21
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_n_decane():
    sfed_o = sfed_kh_3drism(gcn_decane.grids["HO"].grid,
                            gcn_decane.grids["CO"].grid,
                            gcn_decane.grids["HH1"].grid,
                            gcn_decane.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcn_decane.delta)
    np.testing.assert_almost_equal(sfe, 46.888158400000009, prec)
예제 #22
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_24dimepen():
    sfed_o = sfed_kh_3drism(gc24dimepen.grids["HO"].grid,
                            gc24dimepen.grids["CO"].grid,
                            gc24dimepen.grids["HH1"].grid,
                            gc24dimepen.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc24dimepen.delta)
    np.testing.assert_almost_equal(sfe, 32.7440566, prec)
예제 #23
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_ethene():
    sfed_o = sfed_kh_3drism(gcethene.grids["HO"].grid,
                            gcethene.grids["CO"].grid,
                            gcethene.grids["HH1"].grid,
                            gcethene.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gcethene.delta)
    np.testing.assert_almost_equal(sfe, 11.829603599999999, prec)
예제 #24
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_3methbut1e():
    sfed_o = sfed_kh_3drism(gc3methbut1e.grids["HO"].grid,
                            gc3methbut1e.grids["CO"].grid,
                            gc3methbut1e.grids["HH1"].grid,
                            gc3methbut1e.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc3methbut1e.delta)
    np.testing.assert_almost_equal(sfe, 24.038633400000002, prec)
예제 #25
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파일: test_KH.py 프로젝트: 2AUK/SFED 
def test_3methbut1ol():
    sfed_o = sfed_kh_3drism(gc3methbut1ol.grids["HO"].grid,
                            gc3methbut1ol.grids["CO"].grid,
                            gc3methbut1ol.grids["HH1"].grid,
                            gc3methbut1ol.grids["CH1"].grid)
    sfe = integrate_sfed(sfed_o, gc3methbut1ol.delta)
    np.testing.assert_almost_equal(sfe, 20.825608500000001, prec)
예제 #26
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파일: test_PSE3.py 프로젝트: 2AUK/SFED 
def test_n_hexane():
    sfed_o = sfed_psen_3drism(gcn_hexane.grids["HO"].grid,
                              gcn_hexane.grids["CO"].grid,
                              gcn_hexane.grids["HH1"].grid,
                              gcn_hexane.grids["CH1"].grid,
                              gcn_hexane.grids["UO"].grid,
                              gcn_hexane.grids["UH1"].grid, 3.0)
    sfe = integrate_sfed(sfed_o, gcn_hexane.delta)
    np.testing.assert_almost_equal(sfe, 25.406808100000003, prec)
예제 #27
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파일: test_PSE3.py 프로젝트: 2AUK/SFED 
def test_n_decane():
    sfed_o = sfed_psen_3drism(gcn_decane.grids["HO"].grid,
                              gcn_decane.grids["CO"].grid,
                              gcn_decane.grids["HH1"].grid,
                              gcn_decane.grids["CH1"].grid,
                              gcn_decane.grids["UO"].grid,
                              gcn_decane.grids["UH1"].grid, 3.0)
    sfe = integrate_sfed(sfed_o, gcn_decane.delta)
    np.testing.assert_almost_equal(sfe, 38.993986400000011, prec)
예제 #28
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파일: test_PSE3.py 프로젝트: 2AUK/SFED 
def test_ethylbenzene():
    sfed_o = sfed_psen_3drism(gcethylbenzene.grids["HO"].grid,
                              gcethylbenzene.grids["CO"].grid,
                              gcethylbenzene.grids["HH1"].grid,
                              gcethylbenzene.grids["CH1"].grid,
                              gcethylbenzene.grids["UO"].grid,
                              gcethylbenzene.grids["UH1"].grid, 3.0)
    sfe = integrate_sfed(sfed_o, gcethylbenzene.delta)
    np.testing.assert_almost_equal(sfe, 21.079240599999991, prec)
예제 #29
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파일: test_PSE3.py 프로젝트: 2AUK/SFED 
def test_ethene():
    sfed_o = sfed_psen_3drism(gcethene.grids["HO"].grid,
                              gcethene.grids["CO"].grid,
                              gcethene.grids["HH1"].grid,
                              gcethene.grids["CH1"].grid,
                              gcethene.grids["UO"].grid,
                              gcethene.grids["UH1"].grid, 3.0)
    sfe = integrate_sfed(sfed_o, gcethene.delta)
    np.testing.assert_almost_equal(sfe, 10.36310351, prec)
예제 #30
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파일: test_PSE3.py 프로젝트: 2AUK/SFED 
def test_24dimepen():
    sfed_o = sfed_psen_3drism(gc24dimepen.grids["HO"].grid,
                              gc24dimepen.grids["CO"].grid,
                              gc24dimepen.grids["HH1"].grid,
                              gc24dimepen.grids["CH1"].grid,
                              gc24dimepen.grids["UO"].grid,
                              gc24dimepen.grids["UH1"].grid, 3.0)
    sfe = integrate_sfed(sfed_o, gc24dimepen.delta)
    np.testing.assert_almost_equal(sfe, 27.231051200000003, prec)