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fixup! Add pH dependence
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‎test/BindingModels.cpp

Lines changed: 81 additions & 61 deletions
Original file line numberDiff line numberDiff line change
@@ -1732,82 +1732,53 @@ CADET_BINDINGTEST("HIC_CONSTANT_WATER_ACTIVITY", "EXT_HIC_CONSTANT_WATER_ACTIVIT
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)json", \
17331733
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_USED, CADET_COMPARE_BINDING_VS_NONBINDING)
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1735-
CADET_BINDINGTEST("HIC_UNIFIED", "EXT_HIC_UNIFIED", (0, 1, 1), (0, 1, 1, 0), (1.0, 2.0, 3.0, 1.0, 1.0), (1.0, 2.0, 3.0, 4.0, 1.0, 1.0), \
1736-
R"json( "HICUNI_KA": [0.0, 0.474361388031419, 0.948722776062837],
1737-
"HICUNI_KD": [0.0, 2045.88163309217, 4091.763266184343],
1738-
"HICUNI_KS": [0.0, 0.0, 0.0],
1739-
"HICUNI_KP": [0.0, 0.5, 0.5],
1740-
"HICUNI_EPSILON": [0.0, 0.5, 0.5],
1735+
CADET_BINDINGTEST("HIC_UNIFIED", "EXT_HIC_UNIFIED", (0, 0, 1, 1), (0, 0, 1, 1, 0), (1.0, 7.0, 2.0, 3.0, 1.0, 1.0), (1.0, 7.0, 2.0, 3.0, 4.0, 1.0, 1.0), \
1736+
R"json( "HICUNI_KA": [0.0, 0.0, 0.474361388031419, 0.948722776062837],
1737+
"HICUNI_KA_LIN": [0.0, 0.0, 0.0, 0.0],
1738+
"HICUNI_KD": [0.0, 0.0, 2045.88163309217, 4091.763266184343],
1739+
"HICUNI_KS": [0.0, 0.0, 0.0, 0.0],
1740+
"HICUNI_KP": [0.0, 0.0, 0.5, 0.5],
1741+
"HICUNI_EPSILON": [0.0, 0.0, 0.5, 0.5],
17411742
"HICUNI_BETA0": 0.326934960685602,
17421743
"HICUNI_BETA1": 0.000221461823367185,
1743-
"HICUNI_NU": [0.0, 10, 20],
1744-
"HICUNI_QMAX": [0.0, 10, 20]
1745-
)json", \
1746-
R"json( "HICUNI_KA": [0.0, 0.474361388031419, 0.948722776062837, 1.42308416409426],
1747-
"HICUNI_KD": [0.0, 2045.88163309217, 4091.763266184343, 6137.64489927651],
1748-
"HICUNI_KS": [0.0, 0.0, 0.0, 0.0],
1749-
"HICUNI_KP": [0.0, 0.5, 0.5, 0.5],
1750-
"HICUNI_EPSILON": [0.0, 0.5, 0.5, 0.5],
1744+
"HICUNI_NU": [0.0, 0.0, 10, 20],
1745+
"HICUNI_NU_LIN": [0.0, 0.0, 0.0, 0.0],
1746+
"HICUNI_QMAX": [0.0, 0.0, 10, 20]
1747+
)json", \
1748+
R"json( "HICUNI_KA": [0.0, 0.0, 0.474361388031419, 0.948722776062837, 1.42308416409426],
1749+
"HICUNI_KA_LIN": [0.0, 0.0, 0.0, 0.0, 0.0],
1750+
"HICUNI_KD": [0.0, 0.0, 2045.88163309217, 4091.763266184343, 6137.64489927651],
1751+
"HICUNI_KS": [0.0, 0.0, 0.0, 0.0, 0.0],
1752+
"HICUNI_KP": [0.0, 0.0, 0.5, 0.5, 0.5],
1753+
"HICUNI_EPSILON": [0.0, 0.0, 0.5, 0.5, 0.5],
17511754
"HICUNI_BETA0": 0.326934960685602,
17521755
"HICUNI_BETA1": 0.000221461823367185,
1753-
"HICUNI_NU": [0.0, 10, 20, 30],
1754-
"HICUNI_QMAX": [0.0, 10, 20, 30]
1755-
)json", \
1756-
R"json( "EXT_HICUNI_KA": [0.0, 0.0, 0.0],
1757-
"EXT_HICUNI_KA_T": [0.0, 0.474361388031419, 0.948722776062837],
1758-
"EXT_HICUNI_KA_TT": [0.0, 0.0, 0.0],
1759-
"EXT_HICUNI_KA_TTT": [0.0, 0.0, 0.0],
1760-
"EXT_HICUNI_KD": [0.0, 0.0, 0.0],
1761-
"EXT_HICUNI_KD_T": [0.0, 2045.88163309217, 4091.7632661843],
1762-
"EXT_HICUNI_KD_TT": [0.0, 0.0, 0.0],
1763-
"EXT_HICUNI_KD_TTT": [0.0, 0.0, 0.0],
1764-
"EXT_HICUNI_KP": [0.0, 0.0, 0.0],
1765-
"EXT_HICUNI_KP_T": [0.0, 0.5, 0.5],
1766-
"EXT_HICUNI_KP_TT": [0.0, 0.0, 0.0],
1767-
"EXT_HICUNI_KP_TTT": [0.0, 0.0, 0.0],
1768-
"EXT_HICUNI_KS": [0.0, 0.0, 0.0],
1769-
"EXT_HICUNI_KS_T": [0.0, 0.0, 0.0],
1770-
"EXT_HICUNI_KS_TT": [0.0, 0.0, 0.0],
1771-
"EXT_HICUNI_KS_TTT": [0.0, 0.0, 0.0],
1772-
"EXT_HICUNI_EPSILON": [0.0, 0.0, 0.0],
1773-
"EXT_HICUNI_EPSILON_T": [0.0, 0.5, 0.5],
1774-
"EXT_HICUNI_EPSILON_TT": [0.0, 0.0, 0.0],
1775-
"EXT_HICUNI_EPSILON_TTT": [0.0, 0.0, 0.0],
1776-
"EXT_HICUNI_BETA0": 0.0,
1777-
"EXT_HICUNI_BETA0_T": 0.326934960685602,
1778-
"EXT_HICUNI_BETA0_TT": 0.0,
1779-
"EXT_HICUNI_BETA0_TTT": 0.0,
1780-
"EXT_HICUNI_BETA1": 0.0,
1781-
"EXT_HICUNI_BETA1_T": 0.000221461823367185,
1782-
"EXT_HICUNI_BETA1_TT": 0.0,
1783-
"EXT_HICUNI_BETA1_TTT": 0.0,
1784-
"EXT_HICUNI_NU": [0.0, 0.0, 0.0],
1785-
"EXT_HICUNI_NU_T": [0.0, 10, 20],
1786-
"EXT_HICUNI_NU_TT": [0.0, 0.0, 0.0],
1787-
"EXT_HICUNI_NU_TTT": [0.0, 0.0, 0.0],
1788-
"EXT_HICUNI_QMAX": [0.0, 0.0, 0.0],
1789-
"EXT_HICUNI_QMAX_T": [0.0, 10, 20],
1790-
"EXT_HICUNI_QMAX_TT": [0.0, 0.0, 0.0],
1791-
"EXT_HICUNI_QMAX_TTT": [0.0, 0.0, 0.0]
1792-
)json", \
1793-
R"json( "EXT_HICUNI_KA": [0.0, 0.0, 0.0, 0.0],
1794-
"EXT_HICUNI_KA_T": [0.0, 0.474361388031419, 0.948722776062837, 1.42308416409426],
1756+
"HICUNI_NU": [0.0, 0.0, 10, 20, 30],
1757+
"HICUNI_NU_LIN": [0.0, 0.0, 0.0, 0.0, 0.0],
1758+
"HICUNI_QMAX": [0.0, 0.0, 10, 20, 30]
1759+
)json", \
1760+
R"json( "EXT_HICUNI_KA": [0.0, 0.0, 0.0, 0.0],
1761+
"EXT_HICUNI_KA_T": [0.0,0.0, 0.474361388031419, 0.948722776062837],
17951762
"EXT_HICUNI_KA_TT": [0.0, 0.0, 0.0, 0.0],
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"EXT_HICUNI_KA_TTT": [0.0, 0.0, 0.0, 0.0],
1764+
"EXT_HICUNI_KA_LIN": [0.0, 0.0, 0.0, 0.0],
1765+
"EXT_HICUNI_KA_LIN_T": [0.0,0.0, 0.0, 0.0],
1766+
"EXT_HICUNI_KA_LIN_TT": [0.0, 0.0, 0.0, 0.0],
1767+
"EXT_HICUNI_KA_LIN_TTT": [0.0, 0.0, 0.0, 0.0],
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"EXT_HICUNI_KD": [0.0, 0.0, 0.0, 0.0],
1798-
"EXT_HICUNI_KD_T": [0.0, 2045.88163309217, 4091.7632661843, 6137.64489927651],
1769+
"EXT_HICUNI_KD_T": [0.0, 0.0, 2045.88163309217, 4091.7632661843],
17991770
"EXT_HICUNI_KD_TT": [0.0, 0.0, 0.0, 0.0],
18001771
"EXT_HICUNI_KD_TTT": [0.0, 0.0, 0.0, 0.0],
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"EXT_HICUNI_KP": [0.0, 0.0, 0.0, 0.0],
1802-
"EXT_HICUNI_KP_T": [0.0, 0.5, 0.5, 0.5],
1773+
"EXT_HICUNI_KP_T": [0.0, 0.0, 0.5, 0.5],
18031774
"EXT_HICUNI_KP_TT": [0.0, 0.0, 0.0, 0.0],
18041775
"EXT_HICUNI_KP_TTT": [0.0, 0.0, 0.0, 0.0],
18051776
"EXT_HICUNI_KS": [0.0, 0.0, 0.0, 0.0],
18061777
"EXT_HICUNI_KS_T": [0.0, 0.0, 0.0, 0.0],
18071778
"EXT_HICUNI_KS_TT": [0.0, 0.0, 0.0, 0.0],
18081779
"EXT_HICUNI_KS_TTT": [0.0, 0.0, 0.0, 0.0],
18091780
"EXT_HICUNI_EPSILON": [0.0, 0.0, 0.0, 0.0],
1810-
"EXT_HICUNI_EPSILON_T": [0.0, 0.5, 0.5, 0.5],
1781+
"EXT_HICUNI_EPSILON_T": [0.0, 0.0, 0.5, 0.5],
18111782
"EXT_HICUNI_EPSILON_TT": [0.0, 0.0, 0.0, 0.0],
18121783
"EXT_HICUNI_EPSILON_TTT": [0.0, 0.0, 0.0, 0.0],
18131784
"EXT_HICUNI_BETA0": 0.0,
@@ -1819,12 +1790,61 @@ CADET_BINDINGTEST("HIC_CONSTANT_WATER_ACTIVITY", "EXT_HIC_CONSTANT_WATER_ACTIVIT
18191790
"EXT_HICUNI_BETA1_TT": 0.0,
18201791
"EXT_HICUNI_BETA1_TTT": 0.0,
18211792
"EXT_HICUNI_NU": [0.0, 0.0, 0.0, 0.0],
1822-
"EXT_HICUNI_NU_T": [0.0, 10, 20, 30],
1793+
"EXT_HICUNI_NU_T": [0.0, 0.0, 10, 20],
18231794
"EXT_HICUNI_NU_TT": [0.0, 0.0, 0.0, 0.0],
18241795
"EXT_HICUNI_NU_TTT": [0.0, 0.0, 0.0, 0.0],
1796+
"EXT_HICUNI_NU_LIN": [0.0, 0.0, 0.0, 0.0],
1797+
"EXT_HICUNI_NU_LIN_T": [0.0,0.0, 0.0, 0.0],
1798+
"EXT_HICUNI_NU_LIN_TT": [0.0, 0.0, 0.0, 0.0],
1799+
"EXT_HICUNI_NU_LIN_TTT": [0.0, 0.0, 0.0, 0.0],
18251800
"EXT_HICUNI_QMAX": [0.0, 0.0, 0.0, 0.0],
1826-
"EXT_HICUNI_QMAX_T": [0.0, 10, 20, 30],
1801+
"EXT_HICUNI_QMAX_T": [0.0, 0.0, 10, 20],
18271802
"EXT_HICUNI_QMAX_TT": [0.0, 0.0, 0.0, 0.0],
18281803
"EXT_HICUNI_QMAX_TTT": [0.0, 0.0, 0.0, 0.0]
1804+
)json", \
1805+
R"json( "EXT_HICUNI_KA": [0.0, 0.0, 0.0, 0.0, 0.0],
1806+
"EXT_HICUNI_KA_T": [0.0, 0.0, 0.474361388031419, 0.948722776062837, 1.42308416409426],
1807+
"EXT_HICUNI_KA_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1808+
"EXT_HICUNI_KA_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
1809+
"EXT_HICUNI_KA_LIN": [0.0, 0.0, 0.0, 0.0, 0.0],
1810+
"EXT_HICUNI_KA_LIN_T": [0.0,0.0, 0.0, 0.0, 0.0],
1811+
"EXT_HICUNI_KA_LIN_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1812+
"EXT_HICUNI_KA_LIN_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
1813+
"EXT_HICUNI_KD": [0.0, 0.0, 0.0, 0.0, 0.0],
1814+
"EXT_HICUNI_KD_T": [0.0, 0.0, 2045.88163309217, 4091.7632661843, 6137.64489927651],
1815+
"EXT_HICUNI_KD_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1816+
"EXT_HICUNI_KD_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
1817+
"EXT_HICUNI_KP": [0.0, 0.0, 0.0, 0.0, 0.0],
1818+
"EXT_HICUNI_KP_T": [0.0, 0.0, 0.5, 0.5, 0.5],
1819+
"EXT_HICUNI_KP_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1820+
"EXT_HICUNI_KP_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
1821+
"EXT_HICUNI_KS": [0.0, 0.0, 0.0, 0.0, 0.0],
1822+
"EXT_HICUNI_KS_T": [0.0, 0.0, 0.0, 0.0, 0.0],
1823+
"EXT_HICUNI_KS_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1824+
"EXT_HICUNI_KS_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
1825+
"EXT_HICUNI_EPSILON": [0.0, 0.0, 0.0, 0.0, 0.0],
1826+
"EXT_HICUNI_EPSILON_T": [0.0, 0.0, 0.5, 0.5, 0.5],
1827+
"EXT_HICUNI_EPSILON_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1828+
"EXT_HICUNI_EPSILON_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
1829+
"EXT_HICUNI_BETA0": 0.0,
1830+
"EXT_HICUNI_BETA0_T": 0.326934960685602,
1831+
"EXT_HICUNI_BETA0_TT": 0.0,
1832+
"EXT_HICUNI_BETA0_TTT": 0.0,
1833+
"EXT_HICUNI_BETA1": 0.0,
1834+
"EXT_HICUNI_BETA1_T": 0.000221461823367185,
1835+
"EXT_HICUNI_BETA1_TT": 0.0,
1836+
"EXT_HICUNI_BETA1_TTT": 0.0,
1837+
"EXT_HICUNI_NU": [0.0, 0.0, 0.0, 0.0, 0.0],
1838+
"EXT_HICUNI_NU_T": [0.0, 0.0, 10, 20, 30],
1839+
"EXT_HICUNI_NU_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1840+
"EXT_HICUNI_NU_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
1841+
"EXT_HICUNI_NU_LIN": [0.0, 0.0, 0.0, 0.0, 0.0],
1842+
"EXT_HICUNI_NU_LIN_T": [0.0,0.0, 0.0, 0.0, 0.0],
1843+
"EXT_HICUNI_NU_LIN_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1844+
"EXT_HICUNI_NU_LIN_TTT": [0.0, 0.0, 0.0, 0.0, 0.0],
1845+
"EXT_HICUNI_QMAX": [0.0, 0.0, 0.0, 0.0, 0.0],
1846+
"EXT_HICUNI_QMAX_T": [0.0, 0.0, 10, 20, 30],
1847+
"EXT_HICUNI_QMAX_TT": [0.0, 0.0, 0.0, 0.0, 0.0],
1848+
"EXT_HICUNI_QMAX_TTT": [0.0, 0.0, 0.0, 0.0, 0.0]
18291849
)json", \
18301850
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_USED, CADET_COMPARE_BINDING_VS_NONBINDING)

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