# Copyright 2017 by Bernhard Thiel.  All rights reserved.
# This file is part of the Biopython distribution and governed by your
# choice of the "Biopython License Agreement" or the "BSD 3-Clause License".
# Please see the LICENSE file that should have been included as part of this
# package.

"""Unit tests for PARTS of the parse_pdb_header module of Bio.PDB."""


import unittest

try:
    import numpy  # noqa F401
except ImportError:
    from Bio import MissingPythonDependencyError

    raise MissingPythonDependencyError("Install NumPy if you want to use Bio.PDB.") from None

from Bio.PDB.parse_pdb_header import parse_pdb_header, _parse_remark_465


class ParseReal(unittest.TestCase):
    """Testing with real PDB file(s)."""

    def test_parse_pdb_with_remark_465(self):
        """Tests that parse_pdb_header now can identify some REMARK 465 entries."""
        header = parse_pdb_header("PDB/2XHE.pdb")
        self.assertEqual(header["idcode"], "2XHE")
        self.assertTrue(header["has_missing_residues"])
        self.assertEqual(len(header["missing_residues"]), 142)
        self.assertIn(
            {
                "model": None,
                "res_name": "GLN",
                "chain": "B",
                "ssseq": 267,
                "insertion": None,
            },
            header["missing_residues"],
        )
        header = parse_pdb_header("PDB/1A8O.pdb")
        self.assertFalse(header["has_missing_residues"])
        self.assertEqual(header["missing_residues"], [])

    def test_parse_remark_465(self):
        """A UNIT-test for the private function _parse_remark_465."""
        info = _parse_remark_465("GLU B   276")
        self.assertEqual(
            info,
            {
                "model": None,
                "res_name": "GLU",
                "chain": "B",
                "ssseq": 276,
                "insertion": None,
            },
        )

        info = _parse_remark_465("2 GLU B   276B")
        self.assertEqual(
            info,
            {
                "model": 2,
                "res_name": "GLU",
                "chain": "B",
                "ssseq": 276,
                "insertion": "B",
            },
        )

        info = _parse_remark_465("A 2    11")
        self.assertEqual(
            info,
            {
                "model": None,
                "res_name": "A",
                "chain": "2",
                "ssseq": 11,
                "insertion": None,
            },
        )

        info = _parse_remark_465("1  DG B     9")
        self.assertEqual(
            info,
            {
                "model": 1,
                "res_name": "DG",
                "chain": "B",
                "ssseq": 9,
                "insertion": None,
            },
        )

    def test_parse_header_line(self):
        """Unit test for parsing and converting fields in HEADER record."""
        header = parse_pdb_header("PDB/header.pdb")
        self.assertEqual(header["head"], "structural genomics, unknown function")
        self.assertEqual(header["idcode"], "3EFG")
        self.assertEqual(header["deposition_date"], "2008-09-08")

    def test_parse_title_line(self):
        """Unit test for correct parsing of multiline title records."""
        header = parse_pdb_header("PDB/1LCD.pdb")
        self.assertEqual(
            header["name"],
            "structure of the complex of lac repressor headpiece and an 11 "
            "base-pair half-operator determined by nuclear magnetic resonance "
            "spectroscopy and restrained molecular dynamics",
        )

    def test_parse_no_title(self):
        """Unit test for sensible result with no TITLE line."""
        header = parse_pdb_header("PDB/occupancy.pdb")
        self.assertEqual(header["name"], "")

    def test_parse_pdb_with_remark_99(self):
        """Tests that parse_pdb_header can identify REMARK 99 ASTRAL entries."""
        header = parse_pdb_header("PDB/d256ba_.ent")
        self.assertIn("astral", header)
        self.assertEqual(header["astral"]["SCOP-sccs"], "a.24.3.1")
        self.assertEqual(header["astral"]["Source-PDB"], "256b")
        self.assertEqual(header["astral"]["Region"], "a:")
        self.assertEqual(header["astral"]["ASTRAL-SPACI"], "0.72")


if __name__ == "__main__":
    runner = unittest.TextTestRunner(verbosity=2)
    unittest.main(testRunner=runner)