Beispiel #1
0
def _cmp_atm(r0: Residue, r1: Residue, a0: Atom, a1: Atom, verbose: bool,
             cmpdict: Dict) -> None:
    cmpdict["aCount"] += 1
    if a0 is None:
        if verbose:
            print(r1.get_full_id(), "None !=", a1.get_full_id(),
                  a1.parent.resname)
    elif a1 is None:
        if verbose:
            print(r0.get_full_id(), a0.get_full_id(), a0.parent.resname,
                  "!= None")
    else:
        if a0.get_full_id() == a1.get_full_id():
            cmpdict["aFullIdMatchCount"] += 1
        elif verbose:
            print(
                r0.get_full_id(),
                a0.get_full_id(),
                a0.parent.resname,
                "!=",
                a1.get_full_id(),
            )
        a0c = a0.get_coord()
        a1c = a1.get_coord()
        if numpy.allclose(a0c, a1c, rtol=1e-05, atol=1e-08):
            cmpdict["aCoordMatchCount"] += 1
        elif verbose:
            print(
                "atom coords disagree:",
                r0.get_full_id(),
                a0.get_full_id(),
                a1.get_full_id(),
                a0c,
                "!=",
                a1c,
            )
Beispiel #2
0
def _cmp_atm(
    r0: Residue,
    r1: Residue,
    a0: Atom,
    a1: Atom,
    verbose: bool,
    cmpdict: Dict,
    rtol: float = None,
    atol: float = None,
) -> None:
    cmpdict["aCount"] += 1
    if a0 is None:
        if verbose:
            print(
                r1.get_full_id(),
                "None !=",
                a1.get_full_id(),
                a1.parent.resname,
            )
    elif a1 is None:
        if verbose:
            print(
                r0.get_full_id(),
                a0.get_full_id(),
                a0.parent.resname,
                "!= None",
            )
    else:
        if a0.get_full_id() == a1.get_full_id() or _atmfid_d2h(
                a0) == a1.get_full_id():
            cmpdict["aFullIdMatchCount"] += 1
        elif verbose:
            print(
                r0.get_full_id(),
                a0.get_full_id(),
                a0.parent.resname,
                "!=",
                a1.get_full_id(),
            )
        ac_rslt = False
        if rtol is None and atol is None:
            a0c = numpy.round(a0.get_coord(), 3)
            a1c = numpy.round(a1.get_coord(), 3)
            ac_rslt = numpy.array_equal(a0c, a1c)
        else:
            a0c = a0.get_coord()
            a1c = a1.get_coord()
            ac_rslt = numpy.allclose(a0c, a1c, rtol=rtol, atol=atol)

        if ac_rslt:
            cmpdict["aCoordMatchCount"] += 1
        elif verbose:
            print(
                "atom coords disagree:",
                r0.get_full_id(),
                a0.get_full_id(),
                a1.get_full_id(),
                a0c,
                "!=",
                a1c,
            )