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# -*- coding: utf-8 -*-
#
# Copyright (c) 2023, 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 os
import numpy
import unittest
import pytest
from skip import skipForParser
__filedir__ = os.path.realpath(os.path.dirname(__file__))
class GenericNMRTest(unittest.TestCase):
"""Generic NMR unittest"""
def testkeys(self):
"""Check dictionary keys are ints."""
key_types = set([type(key) for key in self.data.nmrtensors.keys()])
assert len(key_types) == 1 and int in key_types
def testsize(self):
"""Check to make sure there are the correct number of tensors parsed"""
assert len(self.data.nmrtensors) == self.data.natom
assert len(self.data.nmrtensors[0]) == 4
assert self.data.nmrtensors[0]["total"].shape == (3, 3)
def testisotropic(self):
"""Check the total isotropic value matches the computed value."""
tensor = self.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(unittest.TestCase):
"""Generic NMR spin-spin coupling unittest"""
def testkeys(self):
"""Check dictionary keys are ints."""
assert all(set([all((type(key[0]) == int, type(key[1]) == int)) for key in self.data.nmrcouplingtensors.keys()]))
assert all(
[
all((type(isotopekey[0]) == int, type(isotopekey[1]) == int))
for isotopes in self.data.nmrcouplingtensors.values()
for isotopekey in isotopes.keys()
]
)
def testsize(self):
"""Check to make sure there are the correct number of tensors parsed"""
assert len(self.data.nmrcouplingtensors) == 139
tensor = list(list(self.data.nmrcouplingtensors.values())[0].values())[0]
assert len(tensor) == 7
assert tensor['total'].shape == (3, 3)
def testisotropic(self):
"""Check the total isotropic value matches the computed value."""
tensor = list(list(self.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)
if __name__ == "__main__":
import sys
sys.path.insert(1, os.path.join(__filedir__, ".."))
from test_data import DataSuite
suite = DataSuite(['NMR'])
suite.testall()
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