def test_bondtype_to_dict_custom_output_units(self):
"""
Test BondType to_dict with custom output units.
"""
from simtk import unit
p1 = BondHandler.BondType(smirks='[*:1]-[*:2]',
length=1.02 * unit.angstrom,
k=5 * unit.kilocalorie_per_mole /
unit.angstrom**2)
param_dict = p1.to_dict()
param_dict_unitless, attached_units = detach_units(
param_dict, output_units={'length_unit': unit.nanometer})
assert attached_units['length_unit'] == unit.nanometer
assert abs(param_dict_unitless['length'] - 0.102) < 1e-10
def test_bondtype_to_dict_invalid_output_units(self):
"""
Test ParameterType to_dict with invalid output units.
"""
from simtk import unit
p1 = BondHandler.BondType(smirks='[*:1]-[*:2]',
length=1.02*unit.angstrom,
k=5 * unit.kilocalorie_per_mole / unit.angstrom ** 2
)
param_dict = p1.to_dict()
with pytest.raises(ValueError,
match='Requested output unit calorie is not compatible with quantity unit angstrom .'
) as context:
param_dict_unitless, attached_units = detach_units(param_dict, output_units = {'length_unit':
unit.calorie})
def test_bondtype_to_dict(self):
"""
Test BondType to_dict.
"""
from simtk import unit
p1 = BondHandler.BondType(smirks='[*:1]-[*:2]',
length=1.02 * unit.angstrom,
k=5 * unit.kilocalorie_per_mole / unit.angstrom ** 2
)
param_dict = p1.to_dict()
param_dict_unitless, attached_units = detach_units(param_dict)
assert param_dict_unitless == {'smirks': '[*:1]-[*:2]',
'length': 1.02,
'k': 5,}
assert attached_units == {'length_unit': unit.angstrom,
'k_unit': (unit.angstrom ** -2) * (unit.mole ** -1) * (unit.kilocalorie ** 1)
}
