def test_sum_modifier():
cp = ConfigParser(io.StringIO())
pfr = Potential_Form_Registry(cp, register_standard=True)
pfb = Potential_Form_Builder(pfr, Modifier_Registry())
expression = "sum(as.constant 1.0 >=1.0 as.constant 2.0, >1.5 as.constant 3.0)"
potdef = cp._parse_multi_range("A", expression).potential_form_instance
potential_func = pfb.create_potential_function(potdef)
assert pytest.approx(1.0) == potential_func(0.1)
assert pytest.approx(1.0) == potential_func(0.5)
assert pytest.approx(2.0) == potential_func(1.1)
assert pytest.approx(5.0) == potential_func(1.6)
# Try another expression
expression = ">=0 as.constant 2.0 >=1.0 sum(as.constant 1.0 >= 2.0 as.constant 0.5, >=1.5 as.constant 10.0) >= 3.0 as.zero"
potdef = cp._parse_multi_range("A", expression).potential_form_instance
potential_func = pfb.create_potential_function(potdef)
assert pytest.approx(2.0) == potential_func(0)
assert pytest.approx(1.0) == potential_func(1)
assert pytest.approx(11.0) == potential_func(1.6)
assert pytest.approx(10.5) == potential_func(2.1)
assert pytest.approx(0.0) == potential_func(3.1)
def test_modifier_parse_exceptions():
"""Check that a ConfigException is raised when parse errors are encountered"""
parser = ConfigParser(io.StringIO())
with pytest.raises(ConfigParserException):
parser._parse_multi_range(u"A",
u"potential1 1.0 2.0 3.0 potential2 2.0")
def test_sum_modifier():
"""Test instantiation of potential forms that use the sum() modifier and multiple ranges"""
k = u"A"
v = u"sum( as.constant 1.0 >=1.0 as.constant 2.0, >1.5 as.constant 3.0)"
parser = ConfigParser(io.StringIO())
potential_forms = [
PotentialFormInstanceTuple(
potential_form=u'as.constant',
parameters=[1.0],
start=MultiRangeDefinitionTuple(range_type=u">", start=0.0),
next=PotentialFormInstanceTuple(potential_form=u'as.constant',
parameters=[2.0],
start=MultiRangeDefinitionTuple(
range_type=u">=", start=1.0),
next=None)),
PotentialFormInstanceTuple(potential_form=u'as.constant',
parameters=[3.0],
start=MultiRangeDefinitionTuple(
range_type=u">", start=1.5),
next=None)
]
expect = PotentialModifierTuple(modifier=u"sum",
potential_forms=potential_forms,
start=MultiRangeDefinitionTuple(
range_type=u">", start=0.0),
next=None)
expect = PairPotentialTuple(species=k, potential_form_instance=expect)
actual = parser._parse_multi_range(k, v)
assert DeepDiff(expect, actual) == {}
def test_sum_modifier_fs_start():
k = u"Al->Al"
v = u">=0 sum(dens4 0.00019850823042883 2.5 >2.5 as.zero)"
parser = ConfigParser(io.StringIO())
actual = parser._parse_multi_range(k, v)
assert DeepDiff(MultiRangeDefinitionTuple(u">=", 0),
actual.potential_form_instance.start) == {}
def test_modifier_with_nested_modifier():
"""Test instantiation of potential forms that has a modifier that has a nested modifier in its argument list"""
k = u"A"
v = u"zero >=1.0 sum(nested(constant 1.0 >2 zero), buck 10.0 0.1 32.0)"
parser = ConfigParser(io.StringIO())
potential_forms = [
PMT(u'nested', [
PFI(u'constant', [1.0], MRD(u'>', 0.0),
PFI(u'zero', [], MRD(u'>', 2), None))
], MRD(u'>', 0.0), None),
PFI(u'buck', [10.0, 0.1, 32.0], MRD(u'>', 0.0), None)
]
expect = PFI(u'zero', [], MRD(u'>', 0.0),
PMT(u'sum', potential_forms, MRD(u'>=', 1.0), None))
expect = PairPotentialTuple(species=k, potential_form_instance=expect)
actual = parser._parse_multi_range(k, v)
assert DeepDiff(expect, actual) == {}
def test_sum_modifier_as_part_of_multi_range():
"""Test instantiation of potential forms that use the sum() modifier as sub-range in potential definition"""
k = u"A"
v = u"as.constant 2.0 >=1.0 sum(as.constant 1.0 >= 2.0 as.constant 0.5, >=1.5 as.constant 10.0) >= 3.0 zero"
parser = ConfigParser(io.StringIO())
potential_forms = [
PFI(u'as.constant', [1.0], MRD(u'>', 0.0),
PFI(u'as.constant', [0.5], MRD(u'>=', 2.0), None)),
PFI(u'as.constant', [10.0], MRD(u'>=', 1.5), None)
]
expect = PFI(
u'as.constant', [2.0], MRD(u'>', 0.0),
PMT(u'sum', potential_forms, MRD(u'>=', 1.0),
PFI(u'zero', [], MRD(u'>=', 3.0), None)))
expect = PairPotentialTuple(species=k, potential_form_instance=expect)
actual = parser._parse_multi_range(k, v)
assert DeepDiff(expect, actual) == {}
def test_multi_range_potential_form():
"""Tests definition of multiple ranges for potential-form definitions"""
k = u"A"
v = u"potential 1.0 2.0 3.0"
parser = ConfigParser(io.StringIO())
actual = parser._parse_multi_range(k, v)
assert actual.species == k
assert actual.potential_form_instance.potential_form == u"potential"
assert actual.potential_form_instance.parameters == [1.0, 2.0, 3.0]
assert actual.potential_form_instance.next is None
assert actual.potential_form_instance.start == (u'>', 0.0)
k = u"A"
v = u">=0 potential 1.0 2.0 3.0"
actual = parser._parse_multi_range(k, v)
assert actual.species == k
assert actual.potential_form_instance.potential_form == u"potential"
assert actual.potential_form_instance.parameters == [1.0, 2.0, 3.0]
assert actual.potential_form_instance.next is None
assert actual.potential_form_instance.start == (u'>=', 0.0)
k = u"A"
v = u">=0 potential >10 potentialb 1.0 2.0 3.0"
actual = parser._parse_multi_range(k, v)
assert actual.species == k
assert actual.potential_form_instance.potential_form == u"potential"
assert actual.potential_form_instance.parameters == []
assert actual.potential_form_instance.start == (u'>=', 0.0)
assert actual.potential_form_instance.next.potential_form == u"potentialb"
assert actual.potential_form_instance.next.start == (u">", 10.0)
assert actual.potential_form_instance.next.parameters == [1.0, 2.0, 3.0]
v = u">= 0.0 potential 1.0 2.0 3.0"
actual = parser._parse_multi_range(k, v)
assert actual.potential_form_instance.start == (u'>=', 0.0)
k = u"A"
v = u"potential 1.0 2.0 3.0 >1e1 potentialb 5.0 6.0 7.0 >=2.0E1 zero"
actual = parser._parse_multi_range(k, v)
assert actual.species == k
assert actual.potential_form_instance.potential_form == u"potential"
assert actual.potential_form_instance.parameters == [1.0, 2.0, 3.0]
assert not actual.potential_form_instance.next is None
assert actual.potential_form_instance.start == (u'>', 0.0)
actual = actual.potential_form_instance.next
assert actual.potential_form == u"potentialb"
assert actual.parameters == [5.0, 6.0, 7.0]
assert not actual.next is None
assert actual.start == (u'>', 10.0)
actual = actual.next
assert actual.potential_form == u"zero"
assert actual.parameters == []
assert actual.next is None
assert actual.start == (u'>=', 20.0)
k = u"A"
v = u">0.01 potential 1.0"
actual = parser._parse_multi_range(k, v)
assert actual.potential_form_instance.start == (u'>', 0.01)
v = u">1e-2 potential 1.0"
actual = parser._parse_multi_range(k, v)
assert actual.potential_form_instance.start == (u'>', 0.01)
v = u">1.0E-2 potential 1.0"
actual = parser._parse_multi_range(k, v)
assert actual.potential_form_instance.start == (u'>', 0.01)