Source code for qcportal.torsiondrive.dataset_models

from typing import Dict, Any, Union, Optional, List, Iterable

try:
    from pydantic.v1 import BaseModel, Extra
except ImportError:
    from pydantic import BaseModel, Extra
from typing_extensions import Literal

from qcportal.dataset_models import BaseDataset
from qcportal.metadata_models import InsertMetadata
from qcportal.molecules import Molecule
from qcportal.torsiondrive.record_models import TorsiondriveRecord, TorsiondriveSpecification




class TorsiondriveDatasetNewEntry(BaseModel):
    class Config:
        extra = Extra.forbid

    name: str
    initial_molecules: List[Union[Molecule, int]]
    additional_keywords: Dict[str, Any] = {}
    additional_optimization_keywords: Dict[str, Any] = {}
    attributes: Dict[str, Any] = {}
    comment: Optional[str] = None





class TorsiondriveDatasetEntry(TorsiondriveDatasetNewEntry):
    initial_molecules: List[Molecule]



# Torsiondrive dataset specifications are just optimization specifications
# The torsiondrive keywords are stored in the entries ^^


class TorsiondriveDatasetSpecification(BaseModel):
    class Config:
        extra = Extra.forbid

    name: str
    specification: TorsiondriveSpecification
    description: Optional[str] = None





class TorsiondriveDatasetRecordItem(BaseModel):
    class Config:
        extra = Extra.forbid

    entry_name: str
    specification_name: str
    record_id: int
    record: Optional[TorsiondriveRecord]





class TorsiondriveDataset(BaseDataset):
    dataset_type: Literal["torsiondrive"] = "torsiondrive"

    # Needed by the base class
    _entry_type = TorsiondriveDatasetEntry
    _new_entry_type = TorsiondriveDatasetNewEntry
    _specification_type = TorsiondriveDatasetSpecification
    _record_item_type = TorsiondriveDatasetRecordItem
    _record_type = TorsiondriveRecord



    def add_specification(
        self, name: str, specification: TorsiondriveSpecification, description: Optional[str] = None
    ) -> InsertMetadata:
        spec = TorsiondriveDatasetSpecification(name=name, specification=specification, description=description)
        return self._add_specifications(spec)




    def add_entries(
        self, entries: Union[TorsiondriveDatasetNewEntry, Iterable[TorsiondriveDatasetNewEntry]]
    ) -> InsertMetadata:
        return self._add_entries(entries)




    def add_entry(
        self,
        name: str,
        initial_molecules: List[Union[Molecule, int]],
        additional_keywords: Optional[Dict[str, Any]] = None,
        additional_optimization_keywords: Optional[Dict[str, Any]] = None,
        attributes: Optional[Dict[str, Any]] = None,
        comment: Optional[str] = None,
    ):
        if additional_keywords is None:
            additional_keywords = {}
        if additional_optimization_keywords is None:
            additional_optimization_keywords = {}
        if attributes is None:
            attributes = {}

        ent = TorsiondriveDatasetNewEntry(
            name=name,
            initial_molecules=initial_molecules,
            additional_keywords=additional_keywords,
            additional_optimization_keywords=additional_optimization_keywords,
            attributes=attributes,
            comment=comment,
        )

        return self.add_entries(ent)