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Fix HIC CWA test parameters to also work for testcase with bound protein
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ronald.jaepel committed Mar 24, 2023
1 parent 048b724 commit 54c00ef
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions test/BindingModels.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -1403,7 +1403,7 @@ CADET_BINDINGTEST_SINGLE("HIC_WATER_ON_HYDROPHOBIC_SURFACES", (0,1,1), (0,1,1,0)
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_UNUSED, CADET_COMPARE_BINDING_VS_NONBINDING)


CADET_BINDINGTEST("HIC_CONSTANT_WATER_ACTIVITY", "EXT_HIC_CONSTANT_WATER_ACTIVITY", (0,1,1), (0,1,1,0), (1.0, 2.0, 3.0, 0.0, 0.0), (1.0, 2.0, 3.0, 4.0, 0.0, 0.0), \
CADET_BINDINGTEST("HIC_CONSTANT_WATER_ACTIVITY", "EXT_HIC_CONSTANT_WATER_ACTIVITY", (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), \
R"json( "HICCWA_KA": [0.0, 0.474361388031419, 0.948722776062837],
"HICCWA_KD": [0.0, 2045.88163309217, 4091.763266184343],
"HICCWA_BETA0": 0.326934960685602,
Expand All @@ -1412,7 +1412,7 @@ CADET_BINDINGTEST("HIC_CONSTANT_WATER_ACTIVITY", "EXT_HIC_CONSTANT_WATER_ACTIVIT
"HICCWA_QMAX": [0.0, 10, 20]
)json", \
R"json( "HICCWA_KA": [0.0, 0.474361388031419, 0.948722776062837, 1.42308416409426],
"HICCWA_KD": [0.0, 2045.88163309217, 4091.7632661843, 6137.64489927651],
"HICCWA_KD": [0.0, 2045.88163309217, 4091.763266184343, 6137.64489927651],
"HICCWA_BETA0": 0.326934960685602,
"HICCWA_BETA1": 0.000221461823367185,
"HICCWA_NU": [0.0, 10, 20, 30],
Expand Down Expand Up @@ -1468,5 +1468,5 @@ CADET_BINDINGTEST("HIC_CONSTANT_WATER_ACTIVITY", "EXT_HIC_CONSTANT_WATER_ACTIVIT
"EXT_HICCWA_QMAX_TT": [0.0, 0.0, 0.0, 0.0],
"EXT_HICCWA_QMAX_TTT": [0.0, 0.0, 0.0, 0.0]
)json", \
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_UNUSED, CADET_COMPARE_BINDING_VS_NONBINDING)
1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_USED, CADET_COMPARE_BINDING_VS_NONBINDING)

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