def test_setters(self, charge, mass):
new_type = AtomType()
new_type.name = "SettingName"
new_type.charge = -1.0 * charge
new_type.mass = 1 * mass
new_type.independent_variables = 'r'
new_type.parameters = {'sigma': 1 * u.nm,
'epsilon': 10 * u.Unit('kcal / mol')}
new_type.expression = 'r * sigma * epsilon'
assert new_type.name == "SettingName"
assert_allclose_units(new_type.charge, -1.0 * charge, rtol=1e-5, atol=1e-8)
assert_allclose_units(new_type.mass, 1 * mass, rtol=1e-5, atol=1e-8)
assert new_type.independent_variables == {sympy.symbols('r')}
assert new_type.parameters == {'sigma': 1 * u.nm,
'epsilon': 10 * u.Unit('kcal / mol')}
assert new_type.expression == sympy.sympify('r * sigma * epsilon')
def test_setters(self, charge, mass):
new_type = AtomType()
new_type.name = "SettingName"
new_type.charge = -1.0 * charge
new_type.mass = 1 * mass
new_type.independent_variables = "r"
new_type.parameters = {
"sigma": 1 * u.nm,
"epsilon": 10 * u.Unit("kcal / mol"),
}
new_type.expression = "r * sigma * epsilon"
assert new_type.name == "SettingName"
assert_allclose_units(
new_type.charge, -1.0 * charge, rtol=1e-5, atol=1e-8
)
assert_allclose_units(new_type.mass, 1 * mass, rtol=1e-5, atol=1e-8)
assert new_type.independent_variables == {sympy.symbols("r")}
assert new_type.parameters == {
"sigma": 1 * u.nm,
"epsilon": 10 * u.Unit("kcal / mol"),
}
assert new_type.expression == sympy.sympify("r * sigma * epsilon")
