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# Copyright (c) 2024, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
"""Test NMR logfiles in cclib."""
import numpy
import pytest
class GenericNMRTest:
"""Generic NMR unittest"""
def testkeys(self, data) -> None:
"""Check dictionary keys are ints."""
key_types = set([type(key) for key in data.nmrtensors.keys()])
assert len(key_types) == 1 and int in key_types
def testsize(self, data) -> None:
"""Check to make sure there are the correct number of tensors parsed"""
assert len(data.nmrtensors) == data.natom
assert len(data.nmrtensors[0]) == 4
assert data.nmrtensors[0]["total"].shape == (3, 3)
def testisotropic(self, data) -> None:
"""Check the total isotropic value matches the computed value."""
tensor = data.nmrtensors[0]
total = 0.0
for t_type in ("diamagnetic", "paramagnetic"):
total += sum(numpy.linalg.eigvals(tensor[t_type])) / len(
numpy.linalg.eigvals(tensor[t_type])
)
assert total == pytest.approx(tensor["isotropic"], abs=3)
class GenericNMRCouplingTest:
"""Generic NMR spin-spin coupling unittest"""
def testkeys(self, data) -> None:
"""Check dictionary keys are ints."""
assert all(
set(
[
all((type(key[0]) == int, type(key[1]) == int))
for key in data.nmrcouplingtensors.keys()
]
)
)
assert all(
[
all((type(isotopekey[0]) == int, type(isotopekey[1]) == int))
for isotopes in data.nmrcouplingtensors.values()
for isotopekey in isotopes.keys()
]
)
def testsize(self, data) -> None:
"""Check to make sure there are the correct number of tensors parsed"""
assert len(data.nmrcouplingtensors) == 139
tensor = list(list(data.nmrcouplingtensors.values())[0].values())[0]
assert len(tensor) == 7
assert tensor["total"].shape == (3, 3)
def testisotropic(self, data) -> None:
"""Check the total isotropic value matches the computed value."""
tensor = list(list(data.nmrcouplingtensors.values())[0].values())[0]
# Check the total isotropic value matches the computed value.
total = 0.0
for t_type in (
"diamagnetic",
"paramagnetic",
"fermi",
"spin-dipolar",
"spin-dipolar-fermi",
):
total += sum(numpy.linalg.eigvals(tensor[t_type])) / len(
numpy.linalg.eigvals(tensor[t_type])
)
assert total == pytest.approx(tensor["isotropic"], abs=3)
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