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Merge pull request #926 from espottesmith/query_restructure
[WIP] Large structural changes to MPcules
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emmet-api/emmet/api/routes/molecules/electric/query_operators.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,110 @@ | ||
| from typing import Any, Literal, Optional, Dict | ||
| from fastapi import Query | ||
| from maggma.api.query_operator import QueryOperator | ||
| from maggma.api.utils import STORE_PARAMS | ||
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| allowed_components = { | ||
| "dipole": {"X", "Y", "Z"}, | ||
| "resp_dipole": {"X", "Y", "Z"}, | ||
| "quadrupole": {"XX", "XY", "YY", "XZ", "YZ", "ZZ"}, | ||
| "octopole": {"XXX", "XXY", "XYY", "YYY", "XXZ", "XYZ", "YYZ", "XZZ", "YZZ", "ZZZ"}, | ||
| "hexadecapole": { | ||
| "XXXX", | ||
| "XXXY", | ||
| "XXYY", | ||
| "XYYY", | ||
| "YYYY", | ||
| "XXXZ", | ||
| "XXYZ", | ||
| "XYYZ", | ||
| "YYYZ", | ||
| "XXZZ", | ||
| "XYZZ", | ||
| "YYZZ", | ||
| "XZZZ", | ||
| "YZZZ", | ||
| "ZZZZ", | ||
| }, | ||
| } | ||
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| class MultipoleMomentComponentQuery(QueryOperator): | ||
| """ | ||
| Method to generate a query on components of electric multipole moments. | ||
| """ | ||
|
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| def query( | ||
| self, | ||
| moment_type: Optional[ | ||
| Literal["dipole", "resp_dipole", "quadrupole", "octopole", "hexadecapole"] | ||
| ] = Query( | ||
| None, | ||
| description=( | ||
| "Type of multipole moment. Allowed values: 'dipole', 'resp_dipole', 'quadrupole', 'octopole', and " | ||
| "'hexadecapole'" | ||
| ), | ||
| ), | ||
| component: Optional[str] = Query( | ||
| None, | ||
| description="Component to query on, i.e. 'X', 'Y', or 'Z' for dipole moments", | ||
| ), | ||
| component_value_min: Optional[float] = Query( | ||
| None, description="Minimum value for the multipole moment component" | ||
| ), | ||
| component_value_max: Optional[float] = Query( | ||
| None, description="Maximum value for the multipole moment component" | ||
| ), | ||
| ) -> STORE_PARAMS: | ||
| self.moment_type = moment_type | ||
| self.component = component | ||
| self.min_value = component_value_min | ||
| self.max_value = component_value_max | ||
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| if self.moment_type is None or self.component is None: | ||
| return {"criteria": dict()} | ||
|
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| allowed = allowed_components[self.moment_type] | ||
|
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| if self.component not in allowed: | ||
| raise ValueError( | ||
| f"Improper component! Allowed components for {self.moment_type} are {allowed}!" | ||
| ) | ||
|
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| key_prefix = self.moment_type + "_moment" | ||
|
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| if self.moment_type in ["dipole", "resp_dipole"]: | ||
| mapping = {"X": "0", "Y": "1", "Z": "2"} | ||
| key_suffix = mapping[self.component] | ||
| else: | ||
| key_suffix = self.component | ||
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| key = key_prefix + "." + key_suffix | ||
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| crit: Dict[str, Any] = {key: dict()} # type: ignore | ||
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| if self.min_value is not None and isinstance(self.min_value, float): | ||
| crit[key]["$gte"] = self.min_value | ||
| if self.max_value is not None and isinstance(self.max_value, float): | ||
| crit[key]["$lte"] = self.max_value | ||
|
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| if not isinstance(self.min_value, float) and not isinstance( | ||
| self.max_value, float | ||
| ): | ||
| crit[key]["$exists"] = True | ||
|
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| return {"criteria": crit} | ||
|
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| def ensure_indexes(self): | ||
| # Right now, indexing on all sub-fields of all electric multipole moments | ||
| # TODO: is this necessary? Is this the best way to do this? | ||
| indexes = list() | ||
| for dp in ["dipole_moment", "resp_dipole_moment"]: | ||
| for index in range(3): | ||
| indexes.append((f"{dp}.{index}", False)) | ||
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| for mp in ["quadrupole", "octopole", "hexadecapole"]: | ||
| for valid_key in allowed_components[mp]: | ||
| indexes.append((f"{mp}_moment.{valid_key}", False)) | ||
|
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| return indexes |
64 changes: 64 additions & 0 deletions
64
emmet-api/emmet/api/routes/molecules/electric/resources.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,64 @@ | ||
| from maggma.api.resource import ReadOnlyResource | ||
| from emmet.core.molecules.electric import ElectricMultipoleDoc | ||
|
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| from maggma.api.query_operator import ( | ||
| PaginationQuery, | ||
| SparseFieldsQuery, | ||
| NumericQuery, | ||
| ) | ||
|
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| from emmet.api.routes.molecules.electric.query_operators import ( | ||
| MultipoleMomentComponentQuery, | ||
| ) | ||
| from emmet.api.routes.molecules.molecules.query_operators import ( | ||
| MultiMPculeIDQuery, | ||
| ExactCalcMethodQuery, | ||
| FormulaQuery, | ||
| ChemsysQuery, | ||
| CompositionElementsQuery, | ||
| ChargeSpinQuery, | ||
| ) | ||
| from emmet.api.routes.molecules.utils import MultiPropertyIDQuery | ||
| from emmet.api.core.settings import MAPISettings | ||
| from emmet.api.core.global_header import GlobalHeaderProcessor | ||
|
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| def electric_multipole_resource(multipole_store): | ||
| resource = ReadOnlyResource( | ||
| multipole_store, | ||
| ElectricMultipoleDoc, | ||
| query_operators=[ | ||
| MultiMPculeIDQuery(), | ||
| ExactCalcMethodQuery(), | ||
| FormulaQuery(), | ||
| ChemsysQuery(), | ||
| CompositionElementsQuery(), | ||
| ChargeSpinQuery(), | ||
| MultiPropertyIDQuery(), | ||
| MultipoleMomentComponentQuery(), | ||
| PaginationQuery(), | ||
| NumericQuery( | ||
| model=ElectricMultipoleDoc, | ||
| fields=[ | ||
| "total_dipole", | ||
| "resp_total_dipole", | ||
| ], | ||
| ), | ||
| SparseFieldsQuery( | ||
| ElectricMultipoleDoc, | ||
| default_fields=[ | ||
| "molecule_id", | ||
| "property_id", | ||
| "solvent", | ||
| "last_updated", | ||
| ], | ||
| ), | ||
| ], | ||
| header_processor=GlobalHeaderProcessor(), | ||
| tags=["Molecules Electric Dipoles and Multipoles"], | ||
| sub_path="/multipoles/", | ||
| disable_validation=True, | ||
| timeout=MAPISettings().TIMEOUT, | ||
| ) | ||
|
|
||
| return resource |
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