import {z} from 'zod'

export type Atom = {atomic_number: number, position: Array<unknown>, mass?: (number | null) | undefined};

export type PeriodicCellInput = {lattice_vectors: Array<unknown>, is_periodic?: Array<unknown> | undefined};

export type VibrationalMode = {frequency: number, reduced_mass: number, force_constant: number, displacements: Array<Array<unknown>>, ir_intensity?: (number | null) | undefined, symmetry_label?: (string | null) | undefined};

export type Solvent = 'water' | 'nitromethane' | 'nitrobenzene' | 'toluene' | 'benzene' | 'chlorobenzene' | 'carbontetrachloride' | 'dichloroethane' | 'dichloromethane' | 'chloroform' | 'diethylether' | 'diisopropylether' | 'dimethylsulfoxide' | 'tetrahydrofuran' | 'cyclohexane' | 'aceticacid' | 'hexane' | 'octane' | 'decane' | 'ethylacetate' | 'acetone' | 'acetonitrile' | 'methanol' | 'ethanol' | 'isopropanol' | 'octanol' | 'dimethylacetamide' | 'dimethylformamide' | 'n_methylpyrrolidone' | 'ethylene_glycol';

export type COSMORSParameterization = 'opencosmo_rs_24a' | 'rowan_cosmors_2026';

export type COSMORSDataInput = {solvent: Solvent, temperature: number, parameterization: COSMORSParameterization, e_diel: number, mu_res: number, mu_comb: number, g_disp: number, ring_correction: number, standard_state: number, eta: number, n_rings: number, gas_phase_energy?: (number | null) | undefined};

export type BandStructure = {kpoint_distances: Array<number>, eigenvalues: Array<Array<number>>, high_symmetry_points: Array<Array<unknown>>, total_density_of_states: Array<Array<unknown>>, band_gap: number, valence_band_maximum: number, conduction_band_minimum: number};

export type MoleculeInput = {charge: number, multiplicity: number, atoms: Array<Atom>, cell?: (PeriodicCellInput | null) | undefined, energy?: (number | null) | undefined, scf_iterations?: (number | null) | undefined, scf_completed?: (boolean | null) | undefined, elapsed?: (number | null) | undefined, homo_lumo_gap?: (number | null) | undefined, gradient?: (Array<Array<unknown>> | null) | undefined, stress?: (Array<unknown> | null) | undefined, velocities?: (Array<Array<unknown>> | null) | undefined, mulliken_charges?: (Array<number> | null) | undefined, mulliken_spin_densities?: (Array<number> | null) | undefined, dipole?: (Array<unknown> | null) | undefined, vibrational_modes?: (Array<VibrationalMode> | null) | undefined, zero_point_energy?: (number | null) | undefined, thermal_energy_corr?: (number | null) | undefined, thermal_enthalpy_corr?: (number | null) | undefined, thermal_free_energy_corr?: (number | null) | undefined, excited_state_energies?: (Array<number> | null) | undefined, oscillator_strengths?: (Array<number> | null) | undefined, rotatory_strengths?: (Array<number> | null) | undefined, cosmo_rs_data?: (COSMORSDataInput | null) | undefined, symmetry?: (string | number | null) | undefined, x_ray_diffraction_peaks?: (Array<Array<unknown>> | null) | undefined, band_structure?: (BandStructure | null) | undefined, elastic_tensor?: (Array<unknown> | null) | undefined, smiles?: (string | null) | undefined, calculation_index?: (number | null) | undefined, name?: (string | null) | undefined, metadata?: ({[key: string]: boolean | number | number | string} | null) | undefined};

export type Task = 'energy' | 'gradient' | 'optimize' | 'optimize_ts' | 'charge' | 'spin_density' | 'dipole' | 'hessian' | 'frequencies' | 'stress' | 'band_structure' | 'elastic_tensor';

export type Mode = 'auto' | 'reckless' | 'rapid' | 'careful' | 'meticulous' | 'debug' | 'manual';

export type Method = 'hf' | 'hf_3c' | 'pbe' | 'bp86' | 'b97_3c' | 'b97_d3bj' | 'r2scan' | 'r2scan_3c' | 'tpss' | 'm06l' | 'pbe0' | 'b3lyp' | 'tpssh' | 'm06' | 'm062x' | 'camb3lyp' | 'wb97x_d3' | 'wb97x_v' | 'wb97x_3c' | 'wb97m_v' | 'wb97m_d3bj' | 'dsd_blyp_d3bj' | 'skala' | 'aimnet2_wb97md3' | 'mace_mp_0' | 'mace_mp_0b2_l' | 'omol25_conserving_s' | 'uma_s_omol' | 'uma_s_1_2_omol' | 'uma_m_omol' | 'uma_s_omat' | 'uma_s_1_2_omat' | 'uma_m_omat' | 'uma_s_omc' | 'uma_s_1_2_omc' | 'uma_m_omc' | 'orb_v3_conservative_inf_omat' | 'orb_v3_conservative_omol' | 'egret_1' | 'egret_1e' | 'egret_1t' | 'gfn_ff' | 'gfn0_xtb' | 'gfn1_xtb' | 'gfn2_xtb' | 'g_xtb' | 'pm6' | 'pm6_d3h4x' | 'pm6_org' | 'pm7' | 'off_sage_2_0_0' | 'off_sage_2_2_1' | 'off_sage_2_3_0' | 'mango_1_0_0' | 'smirnoff_2_0_0_amber_am1bcc' | 'smirnoff_2_2_1_amber_am1bcc';

export type BasisSetOverride = {name: string, atomic_numbers?: (Array<number> | null) | undefined, atoms?: (Array<number> | null) | undefined};

export type BasisSet = {name: string, overrides?: (Array<BasisSetOverride> | null) | undefined, cutoff_threshold?: number | undefined};

export type Engine = 'aimnet2' | 'egret' | 'gpu4pyscf' | 'mace' | 'mopac' | 'openff' | 'omol25' | 'orb' | 'psi4' | 'pyscf' | 'quantum_espresso' | 'tblite' | 'terachem' | 'xtb';

export type Correction = 'd3bj' | 'd3' | 'd4' | 'gcp';

export type SolventModel = 'pcm' | 'cpcm' | 'alpb' | 'cosmo' | 'cosmo2' | 'cosmors' | 'gbsa' | 'cpcmx' | 'smd' | 'anysolv';

export type SolventSettings = {solvent: Solvent, model: SolventModel};

export type OmegaTuning = 'koopmans' | 'generalized_koopmans' | 'half';

export type TDDFTSettings = {tda?: boolean | undefined, num_excitations?: number | undefined, target_root?: (number | null) | undefined, settings_type?: 'tddft_settings' | undefined};

export type PBCDFTSmearing = 'marzari_vanderbilt' | 'methfessel_paxton' | 'fermi_dirac' | 'gaussian';

export type PBCDFTSettings = {plane_wave_cutoff?: (number | null) | undefined, charge_density_cutoff?: (number | null) | undefined, kpoints?: (Array<unknown> | null) | undefined, smearing_type?: (PBCDFTSmearing | null) | undefined, smearing_width?: number | undefined, hubbard_u?: ({[key: string]: number} | 'auto' | null) | undefined};

export type UseSOSCF = 'always' | 'upon_failure' | 'never';

export type SCFSettings = {max_iters?: number | undefined, soscf?: UseSOSCF | undefined};

export type ConstraintType = 'bond' | 'angle' | 'dihedral' | 'freeze_atoms';

export type Constraint = {constraint_type: ConstraintType, atoms: Array<number>, value?: (number | null) | undefined};

export type OptimizationSettingsInput = {max_steps?: number | undefined, transition_state?: boolean | undefined, recalc_hess_every?: number | undefined, max_gradient_threshold?: number | undefined, rms_gradient_threshold?: number | undefined, max_displacement_threshold?: number | undefined, rms_displacement_threshold?: number | undefined, energy_threshold?: number | undefined, optimize_cell?: boolean | undefined, constraints?: Array<Constraint> | undefined, save_intermediate_steps?: boolean | undefined};

export type ThermochemistrySettings = {cutoff_frequency?: number | undefined, temperature?: number | undefined, scaling_factor?: number | undefined, concentration?: number | undefined};

export type ComputeType = 'cpu' | 'gpu' | 'auto';

export type ComputeSettings = {requested_compute_type?: ComputeType | undefined, compute_type_used?: (ComputeType | null) | undefined};

export type SettingsInput = {mode?: Mode | undefined, tasks?: Array<Task> | undefined, method?: Method | undefined, basis_set?: (BasisSet | null) | undefined, engine?: Engine | undefined, corrections?: Array<Correction> | undefined, solvent_settings?: (SolventSettings | null) | undefined, omega?: (OmegaTuning | number | null) | undefined, excited_state_settings?: (TDDFTSettings | null) | undefined, pbc_dft_settings?: (PBCDFTSettings | null) | undefined, scf_settings?: SCFSettings | undefined, opt_settings?: OptimizationSettingsInput | undefined, thermochem_settings?: ThermochemistrySettings | undefined, compute_settings?: ComputeSettings | undefined};

export type Status = 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7;

export type MessageType = 'error' | 'warning' | 'info';

export type Message = {type: MessageType, title: string, body: string};

export type CalculationInput = {molecules?: Array<MoleculeInput> | undefined, tasks?: Array<Task> | undefined, settings?: SettingsInput | undefined, status?: Status | undefined, name?: (string | null) | undefined, elapsed?: (number | null) | undefined, logfile?: (string | null) | undefined, messages?: Array<Message> | undefined, engine?: (string | null) | undefined, uuids?: (Array<string | null> | null) | undefined, json_format?: string | undefined};

export type CreateApiWorkerWorkflowWorkflowIdAddCalculationArgs = {workflow_id: number, body: CalculationInput};

export type CreateApiWorkerWorkflowWorkflowIdAddCalculationOptions = {baseUrl: string, APIKeyHeader?: string | undefined, fetch?: typeof fetch | undefined};

export const task = z.enum(["energy", "gradient", "optimize", "optimize_ts", "charge", "spin_density", "dipole", "hessian", "frequencies", "stress", "band_structure", "elastic_tensor"]);

export const appSchemasCalculationCalculation = z.object({name: z.string().nullable().optional(), workflow_uuid: z.string().nullable().optional(), created_at: z.string(), updated_at: z.string().nullable().optional(), started_at: z.string().nullable().optional(), uuid: z.string(), status: z.number().int(), elapsed: z.number().nullable().optional(), completed_at: z.string().nullable().optional(), settings: z.object({}), tasks: z.array(task).nullable().optional(), engine: z.string().nullable().optional()});

export const validateResponse = async <Output>(
  schema: {
    readonly '~standard': {
      readonly validate: (value: unknown) => ({ readonly value: Output; readonly issues?: undefined } | { readonly issues: ReadonlyArray<{ readonly message: string; readonly path?: ReadonlyArray<PropertyKey | { readonly key: PropertyKey }> | undefined }> }) | Promise<{ readonly value: Output; readonly issues?: undefined } | { readonly issues: ReadonlyArray<{ readonly message: string; readonly path?: ReadonlyArray<PropertyKey | { readonly key: PropertyKey }> | undefined }> }>
    }
  },
  value: unknown
): Promise<Output> => {
  const result = await schema['~standard'].validate(value)

  if (result.issues !== undefined) {
    const detail = result.issues
      .map(({ message, path }) =>
        path?.length
          ? `${path.map((segment) => String(typeof segment === 'object' ? segment.key : segment)).join('.')}: ${message}`
          : message
      )
      .join('; ')

    throw new Error(`Response does not match the schema: ${detail}`, { cause: { issues: result.issues } })
  }

  return result.value
};

/**
 * Add Calculation To Workflow
 * 
 * POST /worker/workflow/{workflow_id}/add_calculation
 */
export const createApiWorkerWorkflowWorkflowIdAddCalculation = async (args: CreateApiWorkerWorkflowWorkflowIdAddCalculationArgs, options: CreateApiWorkerWorkflowWorkflowIdAddCalculationOptions) => {
const {baseUrl, fetch: fetchFn = fetch, APIKeyHeader} = options ?? {}

const query = new URLSearchParams()
const headers = new Headers()
headers.set('content-type', "application/json")
headers.set('accept', "application/json")

if (APIKeyHeader !== undefined) headers.set("X-API-Key", APIKeyHeader)

const url = `${baseUrl.replace(/\/+$/, '')}/worker/workflow/${encodeURIComponent(String(args.workflow_id))}/add_calculation${query.size > 0 ? `?${query}` : ''}`

const res = await fetchFn(url, {method: "POST", headers, body: JSON.stringify(args.body)})

if (!res.ok) throw new Error(`Request failed with status ${res.status}`, {cause: {status: res.status, body: await res.text()}})

return validateResponse(appSchemasCalculationCalculation, await res.json())
};