def test_assigned(): screen = tt.screen(row='PEG', col='protein', maxwell='H6') tray = tt.tray(screen, rows=[1,2,3,4,5,7,7,8], cols=[10,11,12,14,14,15]) assert tray['F'] == 7 assert tray['4'] == 14
def test_gradients(): screen = tt.screen(row='PEG', col='protein', maxwell='H6') tray = tt.tray(screen, rows=[1,8], cols=[10,15]) assert tray['C'] == 3 assert tray['3'] == 12
def main():
FFscreen = tt.screen(
row="protein",
col="PEG",
maxwell="H6",
construct="wt DHFR",
PEGtype=400,
buffer="imidazole 20 mM",
salt="MnCl2 125 mM",
)
DB191 = tt.tray(
FFscreen,
rows=(3, 17),
cols=(18, 33),
ss="1.8",
pH=5.6,
date="2022-03-18",
ligand="10-methyl folate",
)
# filename = 'DB191.csv'
path = "../../crystalrecords"
data = read_rockmaker(DB191, path=path)
print(data.quality)
def test_screen_well(): screen = tt.screen(row='PEG', col='protein', maxwell='H6') assert len(screen) == 4 tray = tt.tray(screen, rows=5, cols=6) assert tray['C'] == 5 assert tray['3'] == 6 assert len(tray) == 18
def tray():
screen = tt.screen(row='PEG', col='protein', maxwell='H6')
tray = tt.tray(screen, rows=5, cols=6)
return tray
def test_bad_assigned(): screen = tt.screen(row='PEG', col='protein', maxwell='H6') with pytest.raises(ValueError): tt.tray(screen, rows=[1,2,3,4,5,7,7], cols=[10,11,12,14,14,15])
def test_bad_maxwell(): with pytest.raises(ValueError): tt.screen(row='PEG', col='protein', maxwell='H3H')