# Path: molmod/test/common.py
# class BaseTestCase(unittest.TestCase):
#     def assertArraysEqual(self, a, b):
#         self.assertEqual(a.shape, b.shape, "The array shapes do not match.")
#         assert (a==b).all(), "The array values do not match."
# 
#     def assertArrayConstant(self, arr, const):
#         assert (arr==const).all(), "Some/All array values do not match the constant."
# 
#     def assertArraysAlmostEqual(self, a, b, threshold=1e-6, mean=False, doabs=False):
#         self.assertEqual(a.shape, b.shape, "The array shapes do not match.")
#         if a.shape == (0,):
#             return
#         if mean:
#             abserr = abs(a-b).mean()
#             oom = 0.5*(abs(a).mean()+abs(b).mean())
#         else:
#             abserr = abs(a-b).max()
#             oom = 0.5*(abs(a).max()+abs(b).max())
#         if doabs:
#             assert abserr <= threshold, "The absolute error is larger than the given threshold: %5.3e > %5.3e" % (abserr, threshold)
#         else:
#             relerr = abserr/oom
#             assert relerr <= threshold, "The relative error is larger than the given threshold: %5.3e > %5.3e" % (relerr, threshold)
# 
#     def assertArrayAlmostConstant(self, arr, const, relerr_threshold):
#         error = abs(arr-const).max()
#         oom = const
#         relerr = error/oom
#         assert relerr <= relerr_threshold, "The relative error is larger than the given threshold: %5.3e > %5.3e" % (relerr, relerr_threshold)
# 
#     def assertArrayAlmostZero(self, arr, abserr_threshold):
#         abserr = abs(arr).max()
#         assert abserr <= abserr_threshold, "The absolute error is larger than the given threshold: %5.3e > %5.3e" % (abserr, abserr_threshold)


import numpy as np
import pkg_resources
from molmod.test.common import BaseTestCase
from molmod import *
            ("number",   1, 6),
            ("distance", 1, 1.440*angstrom),

            ("number",   2, 6),
            ("distance", 2, 1.450*angstrom),
            ("angle",    2, 109.471*deg),

            ("number",   3, 6),
            ("distance", 3, 1.450*angstrom),
            ("angle",    3, 109.471*deg),
            ("dihed",    3, 180*deg),

            ("number",   4, 6),
            ("distance", 4, 1.440*angstrom),
            ("rel1",     4, 4),
            ("angle",    4, 109.471*deg),
            ("rel2",     4, 3),
            ("dihed",    4, 180*deg),
            ("rel3",     4, 2),

            ("number",   7, 6),
            ("distance", 7, 1.440*angstrom),
            ("rel1",     7, 7),
            ("angle",    7, 109.471*deg),
            ("rel2",     7, 3),
            ("dihed",    7, -120*deg),
            ("rel3",     7, 6),

            ("number",   19, 1),
            ("distance", 19, 1.090*angstrom),

# Path: molmod/test/common.py
# class BaseTestCase(unittest.TestCase):
#     def assertArraysEqual(self, a, b):
#         self.assertEqual(a.shape, b.shape, "The array shapes do not match.")
#         assert (a==b).all(), "The array values do not match."
# 
#     def assertArrayConstant(self, arr, const):
#         assert (arr==const).all(), "Some/All array values do not match the constant."
# 
#     def assertArraysAlmostEqual(self, a, b, threshold=1e-6, mean=False, doabs=False):
#         self.assertEqual(a.shape, b.shape, "The array shapes do not match.")
#         if a.shape == (0,):
#             return
#         if mean:
#             abserr = abs(a-b).mean()
#             oom = 0.5*(abs(a).mean()+abs(b).mean())
#         else:
#             abserr = abs(a-b).max()
#             oom = 0.5*(abs(a).max()+abs(b).max())
#         if doabs:
#             assert abserr <= threshold, "The absolute error is larger than the given threshold: %5.3e > %5.3e" % (abserr, threshold)
#         else:
#             relerr = abserr/oom
#             assert relerr <= threshold, "The relative error is larger than the given threshold: %5.3e > %5.3e" % (relerr, threshold)
# 
#     def assertArrayAlmostConstant(self, arr, const, relerr_threshold):
#         error = abs(arr-const).max()
#         oom = const
#         relerr = error/oom
#         assert relerr <= relerr_threshold, "The relative error is larger than the given threshold: %5.3e > %5.3e" % (relerr, relerr_threshold)
# 
#     def assertArrayAlmostZero(self, arr, abserr_threshold):
#         abserr = abs(arr).max()
#         assert abserr <= abserr_threshold, "The absolute error is larger than the given threshold: %5.3e > %5.3e" % (abserr, abserr_threshold)


# Path: molmod/test/test_zmatrix.py
import numpy as np
import pkg_resources
from molmod.test.common import BaseTestCase
from molmod import *

            ("number",   1, 6),
            ("distance", 1, 1.440*angstrom),

            ("number",   2, 6),
            ("distance", 2, 1.450*angstrom),
            ("angle",    2, 109.471*deg),

            ("number",   3, 6),
            ("distance", 3, 1.450*angstrom),
            ("angle",    3, 109.471*deg),
            ("dihed",    3, 180*deg),

            ("number",   4, 6),
            ("distance", 4, 1.440*angstrom),
            ("rel1",     4, 4),
            ("angle",    4, 109.471*deg),
            ("rel2",     4, 3),
            ("dihed",    4, 180*deg),
            ("rel3",     4, 2),

            ("number",   7, 6),
            ("distance", 7, 1.440*angstrom),
            ("rel1",     7, 7),
            ("angle",    7, 109.471*deg),
            ("rel2",     7, 3),
            ("dihed",    7, -120*deg),
            ("rel3",     7, 6),

            ("number",   19, 1),
            ("distance", 19, 1.090*angstrom),

            ("rel1",     19, 16),