def test_two_stage_resp(self) -> None:
respin2 = Respin(
title="File generated for unit tests only (can been removed).",
cntrl=Respin.Cntrl(
iqopt=2,
qwt=0.001,
),
subtitle="Resp charges for organic molecule",
charge=0,
molecule=Molecule([Atom(atomic_number) for atomic_number in [6, 1, 1, 1, 1]]),
ivary=Respin.Ivary([0, 0, 2, 2, 2])
)
charges = run_two_stage_resp(
self.esp_data,
self.respin,
respin2
)
self.assertListsAlmostEqual(
charges,
# Expected values from resp calculations done a while back
[-0.317454, 0.079364, 0.079364, 0.079364, 0.079364]
)
def test_getting_equivalence_from_two_stage_resp_ivary(self) -> None:
# MeSO4 [S O O (bridging) O C H H H]
ivary1 = Respin.Ivary([0, 0, 0, 2, 2, 0, 0, 0, 0])
ivary2 = Respin.Ivary([-1, -1, -1, -1, -1, 0, 0, 7, 7])
equivalence = get_equivalence_from_two_stage_resp_ivary(ivary1, ivary2)
expected = Equivalence([None, None, None, 1, 1, None, None, 6, 6])
self.assertListEqual(equivalence.values, expected.values)
def test_ivary_init_validates_values(self) -> None:
Respin.Ivary([0, 0, 1, -1, 2])
with self.assertRaises(ValueError):
Respin.Ivary([0, 0, 2, -99, 2])
with self.assertRaises(ValueError):
Respin.Ivary([6, 0, 2, 2, 2])
def setUp(self) -> None:
self.respin = Respin(
title="RESP input of type '2' generated by the repESP program",
cntrl=Respin.Cntrl(ihfree=1, ioutopt=1, qwt=0.001, iqopt=2),
subtitle="Resp charges for organic molecule",
charge=0,
molecule=Molecule(
[Atom(atomic_number) for atomic_number in [6, 1, 1, 1, 1]]),
ivary=Respin.Ivary([0, 0, 2, 2, 2]))
def test_getting_equivalence_from_ivary(self) -> None:
equivalence = _get_equivalence_from_ivary(Respin.Ivary([0, 0, 2, 2,
2]))
self.assertListEqual(equivalence.values, [None, None, 1, 1, 1])
with self.assertRaises(ValueError):
_get_equivalence_from_ivary(Respin.Ivary([0, 0, 2, -1, 2]))
with self.assertRaises(ValueError):
_get_equivalence_from_ivary(Respin.Ivary([6, 0, 2, 2, 2]))
def setUp(self) -> None:
# First stage RESP
self.expected_respin = Respin(
title="Respin file prepared by `repESP` to perform RESP stage 1.",
cntrl=Respin.Cntrl(qwt=0.0005),
subtitle="Resp charges for organic molecule",
charge=0,
molecule=Molecule(
[Atom(atomic_number) for atomic_number in [6, 1, 1, 1, 1]]),
ivary=Respin.Ivary([0, 0, 0, 0, 0]))
self.ivary = self.expected_respin.ivary
self.molecule = self.expected_respin.molecule
def get_ivary(self) -> Respin.Ivary:
return Respin.Ivary([
-1 if i in self.frozen_atoms else ivary
for i, ivary in enumerate(
Respin.Ivary.from_equivalence(self.equivalence).values
)
])
def get_ivary(self) -> Respin.Ivary:
return Respin.Ivary([
-1 if atom.atomic_number != 1 else ivary
for atom, ivary in zip(
self.molecule.atoms,
Respin.Ivary.from_equivalence(self.equivalence).values
)
])
def test_fitting_with_frozen_atoms(self) -> None:
respin = Respin(
title=
"Respin file prepared by `repESP` to perform fitting with selected atom charges frozen.",
cntrl=Respin.Cntrl(iqopt=2, ihfree=0, qwt=0.0),
subtitle="Resp charges for organic molecule",
charge=0,
molecule=Molecule(
[Atom(atomic_number) for atomic_number in [6, 1, 1, 1, 1]]),
ivary=Respin.Ivary([-1, 0, 2, -1, 2]))
generated = prepare_respin(respin_generator=FrozenAtomsRespinGenerator(
Equivalence([None, None, 1, 1, 1]), frozen_atoms=[0, 3]),
total_charge=0,
molecule=respin.molecule)
self.assertAlmostEqualRecursive(respin, generated)
def test_equivalencing(self) -> None:
respin = Respin(
title=
"Respin file prepared by `repESP` to perform atom equivalencing.",
cntrl=Respin.Cntrl(ihfree=0, qwt=0.0),
subtitle="Resp charges for organic molecule",
charge=0,
molecule=Molecule(
[Atom(atomic_number) for atomic_number in [6, 1, 1, 1, 1]]),
ivary=Respin.Ivary([0, 0, 2, 2, 2]))
generated = prepare_respin(
respin_generator=EquivalenceOnlyRespinGenerator(
Equivalence([None, None, 1, 1, 1])),
total_charge=0,
molecule=respin.molecule)
self.assertAlmostEqualRecursive(respin, generated)
def test_fitting_hydrogens_only(self) -> None:
respin = Respin(
title=
"Respin file prepared by `repESP` to perform fitting of hydrogen atoms.",
cntrl=Respin.Cntrl(iqopt=2, ihfree=0, qwt=0.0),
subtitle="Resp charges for organic molecule",
charge=0,
molecule=Molecule(
[Atom(atomic_number) for atomic_number in [6, 1, 1, 1, 1]]),
ivary=Respin.Ivary([-1, 0, 2, 2, 2]))
generated = prepare_respin(
respin_generator=FitHydrogensOnlyRespinGenerator(
Equivalence([None, None, 1, 1, 1]), respin.molecule),
total_charge=0,
molecule=respin.molecule)
self.assertAlmostEqualRecursive(respin, generated)
def setUp(self) -> None:
with open("data/methane/methane_mk.esp", 'r') as f:
self.esp_data = EspData.from_gaussian(parse_gaussian_esp(f))
# First stage RESP
self.respin = Respin(
title="File generated for unit tests only (can been removed).",
cntrl=Respin.Cntrl(
ihfree=1,
ioutopt=1,
qwt=0.0005,
),
subtitle="Resp charges for organic molecule",
charge=0,
molecule=Molecule([Atom(atomic_number) for atomic_number in [6, 1, 1, 1, 1]]),
ivary=Respin.Ivary([0, 0, 0, 0, 0])
)
self.result_charges = run_resp(
self.esp_data,
self.respin
)
def from_methyl_and_methylene(
cls: Type[RespStage2RespinGeneratorT],
equivalence: Equivalence,
methyl_methylene_mask: List[bool]
) -> RespStage2RespinGeneratorT:
"""See documentation in base class (`RespRespinGenerator`)"""
return cls(Respin.Ivary([
ivary_from_equivalence_value if is_methyl_or_methylene else -1
for ivary_from_equivalence_value, is_methyl_or_methylene
in zip_exact(
Respin.Ivary.from_equivalence(equivalence).values,
methyl_methylene_mask
)
]))
def get_cntrl(self) -> Respin.Cntrl:
return Respin.Cntrl(
qwt=0.0005
)
def get_cntrl(self) -> Respin.Cntrl:
return Respin.Cntrl(
iqopt=2,
qwt=0.001
)
def test_ivary_from_equivalence(self) -> None:
self.assertListEqual(
Respin.Ivary([0, 0, 1, 2, 2]).values,
Respin.Ivary.from_equivalence(Equivalence([None, None, 0, 1,
1])).values)
def get_cntrl(self) -> Respin.Cntrl:
return Respin.Cntrl(
iqopt=2,
ihfree=0, # Not just hydrogens...
qwt=0.0 # ...because there are no restraints.
)
def prepare_respin(
respin_generator: RespinGenerator,
total_charge: int,
molecule: Molecule[Atom],
title: Optional[str]=None,
subtitle: Optional[str]=None,
read_charges: bool=False
) -> Respin:
"""Create ``resp`` program instructions based on input options
This function allows to create ``resp`` program instructions from higher-level
abstractions.
Parameters
----------
respin_generator : RespinGenerator
An object implementing the `RespinGenerator` interface.
This object expresses a given type of charge fitting through
instructions understood by ``resp``. Implementations of this interface
for common fitting types are provided in this module.
total_charge : int
The total charge of the molecule.
molecule : Molecule[Atom]
The molecule which charges are being fitted. Only atom identities are required.
title : Optional[str], optional
The title for the optimization. If set to None (default), a default
title will be used, referencing the `repESP` library and the type of
the fitting as given by the `respin_generator` used.
subtitle : Optional[str], optional
The subttitle for the fitted structure. If set to None (default), a
default generic subtitle will be used.
read_charges : bool, optional
If this option is set to True, ``resp`` will require initial charges
for the fitting. Defaults to False.
.. note::
It is the responsibility of the `respin_generator` to instruct
``resp`` to read initial charges when they affect the result of the
optimization. This parameter should only be used when the user
wishes to aid the optimization by supplying an initial guess.
.. It could also be used in case the ``resp`` algorithm converges to
different charges depending on the initial charges but I am not
aware of such an issue with the ``resp`` algorithm).
Returns
-------
Respin
An object representing the fitting instructions for the ``resp`` program.
"""
cntrl = respin_generator.get_cntrl()
if read_charges:
cntrl.iqopt = 2
default_title = f"Respin file prepared by `repESP` to perform {respin_generator.resp_type()}."
default_subtitle = "Resp charges for organic molecule"
return Respin(
title=title if title is not None else default_title,
cntrl=cntrl,
subtitle=subtitle if subtitle is not None else default_subtitle,
charge=total_charge,
molecule=molecule,
ivary=respin_generator.get_ivary()
)
