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update: fix kgrid metric #158

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update: fix kgrid metric #158

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17 changes: 4 additions & 13 deletions src/py/mat3ra/wode/context/providers/points_grid_data_provider.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,8 @@

DEFAULT_KPPRA = -1

SCHEMA_FIELD_NAMES = set(PointsGridDataProviderSchema.model_fields)


# TODO: GlobalSetting for default KPPRA value
class PointsGridDataProvider(PointsGridDataProviderSchema, ContextProvider):
Expand All @@ -25,26 +27,15 @@ class PointsGridDataProvider(PointsGridDataProviderSchema, ContextProvider):
shifts: List[float] = Field(default_factory=lambda: [0.0, 0.0, 0.0])
gridMetricType: GridMetricType = Field(default=GridMetricType.KPPRA)
gridMetricValue: float = Field(default=DEFAULT_KPPRA)
preferGridMetric: bool = Field(default=False)

@property
def is_edited_key(self) -> str:
return "isKgridEdited"

@property
def default_data(self) -> Dict[str, Any]:
data = {
"dimensions": self.dimensions,
"shifts": self.shifts,
"gridMetricType": self.grid_metric_type,
"divisor": self.divisor,
}
if self.grid_metric_value is not None:
data["gridMetricValue"] = self.grid_metric_value
if self.prefer_grid_metric is not None:
data["preferGridMetric"] = self.prefer_grid_metric
if self.reciprocal_vector_ratios is not None:
data["reciprocalVectorRatios"] = self.reciprocal_vector_ratios
return data
return self.model_dump(by_alias=True, exclude_none=True, include=SCHEMA_FIELD_NAMES)

def get_reciprocal_vector_ratios(self, context: Optional[Dict[str, Any]] = None) -> Optional[List[float]]:
effective_data = self._get_effective_data(context)
Expand Down
17 changes: 14 additions & 3 deletions tests/py/context/test_points_grid_data_provider.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,8 @@
import pytest
from mat3ra.esse.models.context_providers_directory.points_grid_data_provider import GridMetricType
from mat3ra.esse.models.context_providers_directory.points_grid_data_provider import (
GridMetricType,
PointsGridDataProviderSchema,
)
from mat3ra.wode.context.providers import PointsGridDataProvider
from mat3ra.wode.context.providers.points_grid_data_provider import DEFAULT_KPPRA
# Test data constants
Expand All @@ -16,8 +19,8 @@
"kgrid": {
"dimensions": DIMENSIONS_CUSTOM,
"shifts": SHIFTS_DEFAULT,
"divisor": DIVISOR_DEFAULT,
"gridMetricType": GRID_METRIC_TYPE_DEFAULT,
"preferGridMetric": False,
"gridMetricValue": DEFAULT_KPPRA,
},
"isKgridEdited": True,
Expand All @@ -27,8 +30,8 @@
"kgrid": {
"dimensions": ["{{N_k}}", "{{N_k}}", "{{N_k}}"],
"shifts": SHIFTS_DEFAULT,
"divisor": DIVISOR_DEFAULT,
"gridMetricType": GRID_METRIC_TYPE_DEFAULT,
"preferGridMetric": False,
"gridMetricValue": DEFAULT_KPPRA,
"reciprocalVectorRatios": [1.0, 0.667, 0.5],
},
Expand Down Expand Up @@ -87,6 +90,14 @@ def test_points_grid_data_provider_yield_data(init_params, expected_data):
assert actual_data == expected_data


def test_default_data_conforms_to_esse_schema():
"""Emitted data must validate against ESSE and carry no extra keys -- guards field drift."""
data = PointsGridDataProvider(dimensions=DIMENSIONS_CUSTOM).get_data()

PointsGridDataProviderSchema.model_validate(data) # raises on missing/wrong required fields
assert set(data).issubset(set(PointsGridDataProviderSchema.model_fields)) # no subclass-only keys


def test_points_grid_data_provider_get_reciprocal_vector_ratios_from_provider_data():
provider = PointsGridDataProvider(reciprocal_vector_ratios=[1.0, 0.667, 0.5])

Expand Down
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