Source code for schrodinger.application.phase.packages.mmp_compare_utils

"""
Provides comparison functionality for mmp unit tests.
"""

import pytest

from schrodinger.application.phase.compare_utils import FLOAT_TOL
from schrodinger.application.phase.packages import mmp2d


def assert_approx(item1, item2, tolerance):
    """
    This is exactly like assert item1 == pytest.approx(item2)
    except also allows for item1 or item2 to be None.
    """
    if item1 is None:
        assert item1 == item2
    else:
        assert item1 == pytest.approx(item2, abs=tolerance)


def compare_mmp_transformations(trans1, trans2, tol=FLOAT_TOL):
    """
    Compares two lists of MMP transformation dictionaries.
    """

    assert len(trans1) == len(trans2)
    for dict1, dict2 in zip(trans1, trans2):
        assert len(dict1) == len(dict2)
        assert dict1[mmp2d.TRANS_KEYS.FROM_SMILES] == dict2[
            mmp2d.TRANS_KEYS.FROM_SMILES]
        assert dict1[mmp2d.TRANS_KEYS.TO_SMILES] == dict2[
            mmp2d.TRANS_KEYS.TO_SMILES]
        assert_approx(dict1[mmp2d.TRANS_KEYS.MIN],
                      dict2[mmp2d.TRANS_KEYS.MIN],
                      tolerance=tol)
        assert_approx(dict1[mmp2d.TRANS_KEYS.MAX],
                      dict2[mmp2d.TRANS_KEYS.MAX],
                      tolerance=tol)
        assert_approx(dict1[mmp2d.TRANS_KEYS.AVG],
                      dict2[mmp2d.TRANS_KEYS.AVG],
                      tolerance=tol)
        assert_approx(dict1[mmp2d.TRANS_KEYS.STD],
                      dict2[mmp2d.TRANS_KEYS.STD],
                      tolerance=tol)
        assert dict1[mmp2d.TRANS_KEYS.COUNT] == dict2[mmp2d.TRANS_KEYS.COUNT]