def test_setters(self):
new_potential = ParametricPotential()
new_potential.name = "SettingName"
new_potential.set_expression(
independent_variables=sympy.symbols({'r'}),
expression='r*sigma*epsilon',
parameters={
'sigma': 1 * u.nm,
'epsilon': 10 * u.Unit('kcal / mol')
}
)
assert new_potential.name == "SettingName"
assert new_potential.independent_variables == {sympy.symbols('r')}
assert new_potential.parameters == {
'sigma': 1 * u.nm,
'epsilon': 10 * u.Unit('kcal / mol')
}
assert new_potential.expression == sympy.sympify('r * sigma * epsilon')
def test_setters(self):
new_potential = ParametricPotential()
new_potential.name = "SettingName"
new_potential.set_expression(
independent_variables=sympy.symbols({"r"}),
expression="r*sigma*epsilon",
parameters={
"sigma": 1 * u.nm,
"epsilon": 10 * u.Unit("kcal / mol"),
},
)
assert new_potential.name == "SettingName"
assert new_potential.independent_variables == {sympy.symbols("r")}
assert new_potential.parameters == {
"sigma": 1 * u.nm,
"epsilon": 10 * u.Unit("kcal / mol"),
}
assert new_potential.expression == sympy.sympify("r * sigma * epsilon")