test_atomradiitable.py

#!/usr/bin/env python

"""Unit tests for the AtomRadiiTable class."""


import pickle
import unittest

import pytest

from diffpy.srreal.atomradiitable import AtomRadiiTable, ConstantRadiiTable, CovalentRadiiTable

# ----------------------------------------------------------------------------


class TestAtomRadiiTable(unittest.TestCase):
    def setUp(self):
        self.rtb = AtomRadiiTable()
        self.ctb = ConstantRadiiTable()
        return

    def tearDown(self):
        return

    def test_pickling(self):
        """Check pickling and unpickling of AtomRadiiTable."""
        ctb1 = pickle.loads(pickle.dumps(self.ctb))
        self.assertTrue(type(ctb1) is ConstantRadiiTable)
        self.assertEqual({}, ctb1.getAllCustom())
        self.ctb.setCustom("Na", 1.3)
        self.ctb.foobar = "foo"
        self.ctb.setDefault(3.7)
        ctb2 = pickle.loads(pickle.dumps(self.ctb))
        self.assertEqual({"Na": 1.3}, ctb2.getAllCustom())
        self.assertFalse(hasattr(ctb2, "foobar"))
        self.assertEqual(3.7, ctb2.getDefault())
        return

    def test__standardLookup(self):
        """Check AtomRadiiTable._standardLookup()"""
        self.assertRaises(RuntimeError, self.rtb._standardLookup, "anything")
        self.assertEqual(0.0, self.ctb._standardLookup("anything"))
        self.ctb.setDefault(7.3)
        self.assertEqual(7.3, self.ctb._standardLookup("anything"))
        return

    def test_fromString(self):
        """Check AtomRadiiTable.fromString()"""
        self.rtb.fromString("H:0.33, B:0.42")
        self.assertEqual({"H": 0.33, "B": 0.42}, self.rtb.getAllCustom())
        self.assertRaises(ValueError, self.rtb.fromString, "C:2.3, U:asdf")
        self.assertEqual({"H": 0.33, "B": 0.42}, self.rtb.getAllCustom())
        self.rtb.fromString("C:2.3,,,")
        self.assertEqual(3, len(self.rtb.getAllCustom()))
        self.assertEqual(2.3, self.rtb.lookup("C"))
        self.rtb.fromString("H:3.3")
        self.assertEqual(3, len(self.rtb.getAllCustom()))
        self.assertEqual(3.3, self.rtb.lookup("H"))
        return

    def test_getAllCustom(self):
        """Check AtomRadiiTable.getAllCustom()"""
        self.assertEqual({}, self.rtb.getAllCustom())
        return

    def test_lookup(self):
        """Check AtomRadiiTable.lookup()"""
        self.assertRaises(RuntimeError, self.rtb.lookup, "C")
        self.assertEqual(0.0, self.ctb.lookup("C"))
        self.rtb.setCustom("C", 1.23)
        self.assertEqual(1.23, self.rtb.lookup("C"))
        return

    def test_resetCustom(self):
        """Check AtomRadiiTable.resetCustom()"""
        self.rtb.setCustom("C", 1.23)
        self.assertTrue(self.rtb.getAllCustom())
        self.rtb.resetAll()
        self.assertFalse(self.rtb.getAllCustom())
        return

    def test_setCustom(self):
        """Check AtomRadiiTable.setCustom()"""
        self.rtb.setCustom("C", 1.23)
        self.assertEqual(1.23, self.rtb.lookup("C"))
        self.rtb.setCustom("C", 3.3)
        self.assertEqual(3.3, self.rtb.lookup("C"))
        return

    def test_toString(self):
        """Check AtomRadiiTable.toString()"""
        rtb = self.rtb
        self.assertEqual("", rtb.toString())
        self.assertEqual("", rtb.toString("; "))
        rtb.fromString("C :  1.5,  B:2.0")
        self.assertEqual("B:2,C:1.5", rtb.toString())
        self.assertEqual("B:2; C:1.5", rtb.toString("; "))
        return


# End of class TestAtomRadiiTable

# ----------------------------------------------------------------------------


class TestCovalentRadiiTable(unittest.TestCase):

    @pytest.fixture(autouse=True)
    def _check_periodictable(self, has_periodictable, _msg_noperiodictable):
        if not has_periodictable:
            pytest.skip(_msg_noperiodictable)

    def setUp(self):
        self.rtb = CovalentRadiiTable()
        return

    def tearDown(self):
        return

    def test_pickling(self):
        """Check pickling and unpickling of CovalentRadiiTable."""
        rtb1 = pickle.loads(pickle.dumps(self.rtb))
        self.assertTrue(type(rtb1) is CovalentRadiiTable)
        self.assertEqual({}, rtb1.getAllCustom())
        self.rtb.setCustom("Na", 1.3)
        self.rtb.foobar = "foo"
        rtb2 = pickle.loads(pickle.dumps(self.rtb))
        self.assertEqual({"Na": 1.3}, rtb2.getAllCustom())
        self.assertEqual("foo", rtb2.foobar)
        return

    def test__standardLookup(self):
        """Check CovalentRadiiTable._standardLookup()"""
        self.assertEqual(1.22, self.rtb._standardLookup("Ga"))
        return

    def test_create(self):
        """Check CovalentRadiiTable.create()"""
        self.rtb.setCustom("Na", 1.3)
        rtb2 = self.rtb.create()
        self.assertTrue(isinstance(rtb2, CovalentRadiiTable))
        self.assertEqual(1, len(self.rtb.getAllCustom()))
        self.assertEqual(0, len(rtb2.getAllCustom()))
        return

    def test_clone(self):
        """Check CovalentRadiiTable.clone()"""
        self.rtb.setCustom("Na", 1.3)
        rtb2 = self.rtb.clone()
        self.assertTrue(isinstance(rtb2, CovalentRadiiTable))
        self.assertEqual(1, len(rtb2.getAllCustom()))
        self.assertEqual(1.3, rtb2.lookup("Na"))
        return

    def test_fromString(self):
        """Check CovalentRadiiTable.fromString()"""
        self.rtb.fromString("Ga:2.22")
        self.assertEqual(2.22, self.rtb.lookup("Ga"))
        return

    def test_getAllCustom(self):
        """Check CovalentRadiiTable.getAllCustom()"""
        self.assertEqual({}, self.rtb.getAllCustom())
        return

    def test_lookup(self):
        """Check CovalentRadiiTable.lookup()"""
        self.assertEqual(1.22, self.rtb.lookup("Ga"))
        self.rtb.fromString("Ga:2.22")
        self.assertEqual(2.22, self.rtb.lookup("Ga"))
        return

    def test_resetCustom(self):
        """Check CovalentRadiiTable.resetCustom()"""
        self.rtb.fromString("B:2.33, Ga:2.22")
        self.rtb.resetCustom("B")
        self.rtb.resetCustom("nada")
        self.assertEqual(1, len(self.rtb.getAllCustom()))
        self.assertEqual(0.84, self.rtb.lookup("B"))
        self.assertEqual(2.22, self.rtb.lookup("Ga"))
        return

    def test_setCustom(self):
        """Check CovalentRadiiTable.setCustom()"""
        self.assertEqual(0.84, self.rtb.lookup("B"))
        self.rtb.setCustom("B", 0.9)
        self.assertEqual(0.9, self.rtb.lookup("B"))
        return

    def test_toString(self):
        """Check CovalentRadiiTable.toString()"""
        self.assertEqual("", self.rtb.toString(";---"))
        return


# End of class TestCovalentRadiiTable

# ----------------------------------------------------------------------------

if __name__ == "__main__":
    unittest.main()

# End of file