import {z} from 'zod'

export type GetApiCalculationSlugStjamesArgs = {slug: string, access_token?: (string | null) | undefined};

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

export const atom = z.object({atomic_number: z.number().int().gte(0), position: z.array(z.unknown()), mass: z.number().nullable().optional()});

export const periodicCellOutput = z.object({lattice_vectors: z.array(z.unknown()), is_periodic: z.array(z.unknown()).optional(), volume: z.number()});

export const vibrationalMode = z.object({frequency: z.number(), reduced_mass: z.number(), force_constant: z.number(), displacements: z.array(z.array(z.unknown())), ir_intensity: z.number().nullable().optional(), symmetry_label: z.string().nullable().optional()});

export const solvent = z.enum(["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 const cOSMORSParameterization = z.enum(["opencosmo_rs_24a", "rowan_cosmors_2026"]);

export const cOSMORSDataOutput = z.object({solvent: solvent, temperature: z.number().gt(0), parameterization: cOSMORSParameterization, e_diel: z.number(), mu_res: z.number(), mu_comb: z.number(), g_disp: z.number(), ring_correction: z.number(), standard_state: z.number(), eta: z.number(), n_rings: z.number().int().gte(0), gas_phase_energy: z.number().nullable().optional(), solvation_free_energy: z.number()});

export const bandStructure = z.object({kpoint_distances: z.array(z.number()), eigenvalues: z.array(z.array(z.number())), high_symmetry_points: z.array(z.array(z.unknown())), total_density_of_states: z.array(z.array(z.unknown())), band_gap: z.number(), valence_band_maximum: z.number(), conduction_band_minimum: z.number()});

export const moleculeOutput = z.object({charge: z.number().int(), multiplicity: z.number().int().gt(0), atoms: z.array(atom), cell: periodicCellOutput.nullable().optional(), energy: z.number().nullable().optional(), scf_iterations: z.number().int().gte(0).nullable().optional(), scf_completed: z.boolean().nullable().optional(), elapsed: z.number().nullable().optional(), homo_lumo_gap: z.number().nullable().optional(), gradient: z.array(z.array(z.unknown())).nullable().optional(), stress: z.array(z.unknown()).nullable().optional(), velocities: z.array(z.array(z.unknown())).nullable().optional(), mulliken_charges: z.array(z.number()).nullable().optional(), mulliken_spin_densities: z.array(z.number()).nullable().optional(), dipole: z.array(z.unknown()).nullable().optional(), vibrational_modes: z.array(vibrationalMode).nullable().optional(), zero_point_energy: z.number().nullable().optional(), thermal_energy_corr: z.number().nullable().optional(), thermal_enthalpy_corr: z.number().nullable().optional(), thermal_free_energy_corr: z.number().nullable().optional(), excited_state_energies: z.array(z.number()).nullable().optional(), oscillator_strengths: z.array(z.number()).nullable().optional(), rotatory_strengths: z.array(z.number()).nullable().optional(), cosmo_rs_data: cOSMORSDataOutput.nullable().optional(), symmetry: z.union([z.string(), z.number().int()]).nullable().optional(), x_ray_diffraction_peaks: z.array(z.array(z.unknown())).nullable().optional(), band_structure: bandStructure.nullable().optional(), elastic_tensor: z.array(z.unknown()).nullable().optional(), smiles: z.string().nullable().optional(), calculation_index: z.number().int().nullable().optional(), name: z.string().nullable().optional(), metadata: z.record(z.string(), z.union([z.boolean(), z.number(), z.number().int(), z.string()])).nullable().optional(), pressure_gpa: z.number().nullable()});

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

export const mode = z.enum(["auto", "reckless", "rapid", "careful", "meticulous", "debug", "manual"]);

export const method = z.enum(["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 const basisSetOverride = z.object({name: z.string(), atomic_numbers: z.array(z.number().int().gt(0)).nullable().optional(), atoms: z.array(z.number().int().gt(0)).nullable().optional()});

export const basisSet = z.object({name: z.string(), overrides: z.array(basisSetOverride).nullable().optional(), cutoff_threshold: z.number().gt(0).optional()});

export const engine = z.enum(["aimnet2", "egret", "gpu4pyscf", "mace", "mopac", "openff", "omol25", "orb", "psi4", "pyscf", "quantum_espresso", "tblite", "terachem", "xtb"]);

export const correction = z.enum(["d3bj", "d3", "d4", "gcp"]);

export const solventModel = z.enum(["pcm", "cpcm", "alpb", "cosmo", "cosmo2", "cosmors", "gbsa", "cpcmx", "smd", "anysolv"]);

export const solventSettings = z.object({solvent: solvent, model: solventModel});

export const omegaTuning = z.enum(["koopmans", "generalized_koopmans", "half"]);

export const tDDFTSettings = z.object({tda: z.boolean().optional(), num_excitations: z.number().int().gt(0).optional(), target_root: z.number().int().gt(0).nullable().optional(), settings_type: z.literal("tddft_settings").optional()});

export const pBCDFTSmearing = z.enum(["marzari_vanderbilt", "methfessel_paxton", "fermi_dirac", "gaussian"]);

export const pBCDFTSettings = z.object({plane_wave_cutoff: z.number().gt(0).nullable().optional(), charge_density_cutoff: z.number().gt(0).nullable().optional(), kpoints: z.array(z.unknown()).nullable().optional(), smearing_type: pBCDFTSmearing.nullable().optional(), smearing_width: z.number().gt(0).optional(), hubbard_u: z.union([z.record(z.string(), z.number().gt(0)), z.literal("auto")]).nullable().optional()});

export const useSOSCF = z.enum(["always", "upon_failure", "never"]);

export const sCFSettings = z.object({max_iters: z.number().int().optional(), soscf: useSOSCF.optional()});

export const constraintType = z.enum(["bond", "angle", "dihedral", "freeze_atoms"]);

export const constraint = z.object({constraint_type: constraintType, atoms: z.array(z.number().int().gt(0)), value: z.number().nullable().optional()});

export const optimizationSettingsOutput = z.object({max_steps: z.number().int().gt(0).optional(), transition_state: z.boolean().optional(), recalc_hess_every: z.number().int().optional(), max_gradient_threshold: z.number().gt(0).optional(), rms_gradient_threshold: z.number().gt(0).optional(), max_displacement_threshold: z.number().gt(0).optional(), rms_displacement_threshold: z.number().gt(0).optional(), energy_threshold: z.number().gt(0).optional(), optimize_cell: z.boolean().optional(), constraints: z.array(constraint).optional(), save_intermediate_steps: z.boolean().optional()});

export const thermochemistrySettings = z.object({cutoff_frequency: z.number().gte(0).optional(), temperature: z.number().gte(0).optional(), scaling_factor: z.number().gte(0).optional(), concentration: z.number().gte(0).optional()});

export const computeType = z.enum(["cpu", "gpu", "auto"]);

export const computeSettings = z.object({requested_compute_type: computeType.optional(), compute_type_used: computeType.nullable().optional()});

export const settingsOutput = z.object({mode: mode.optional(), tasks: z.array(task).optional(), method: method.optional(), basis_set: basisSet.nullable().optional(), engine: engine.optional(), corrections: z.array(correction).optional(), solvent_settings: solventSettings.nullable().optional(), omega: z.union([omegaTuning, z.number().gt(0)]).nullable().optional(), excited_state_settings: tDDFTSettings.nullable().optional(), pbc_dft_settings: pBCDFTSettings.nullable().optional(), scf_settings: sCFSettings.optional(), opt_settings: optimizationSettingsOutput.optional(), thermochem_settings: thermochemistrySettings.optional(), compute_settings: computeSettings.optional(), level_of_theory: z.string()});

export const status = z.union([z.literal(0), z.literal(1), z.literal(2), z.literal(3), z.literal(4), z.literal(5), z.literal(6), z.literal(7)]);

export const messageType = z.enum(["error", "warning", "info"]);

export const message = z.object({type: messageType, title: z.string(), body: z.string()});

export const stjamesCalculationCalculationOutput = z.object({molecules: z.array(moleculeOutput).optional(), tasks: z.array(task).optional(), settings: settingsOutput.optional(), status: status.optional(), name: z.string().nullable().optional(), elapsed: z.number().nullable().optional(), logfile: z.string().nullable().optional(), messages: z.array(message).optional(), engine: z.string().nullable().optional(), uuids: z.array(z.string().nullable()).nullable().optional(), json_format: z.string().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
};

/**
 * Read Calculation To Stjames
 * 
 * GET /calculation/{slug}/stjames
 */
export const getApiCalculationSlugStjames = async (args: GetApiCalculationSlugStjamesArgs, options: GetApiCalculationSlugStjamesOptions) => {
const {baseUrl, fetch: fetchFn = fetch, APIKeyHeader} = options ?? {}

const query = new URLSearchParams()
const headers = new Headers()
const cookies: string[] = []
headers.set('accept', "application/json")

if (args.access_token != null) cookies.push("access_token=" + encodeURIComponent(String(args.access_token)))
if (APIKeyHeader !== undefined) headers.set("X-API-Key", APIKeyHeader)
if (cookies.length > 0) headers.set('cookie', cookies.join('; '))

const url = `${baseUrl.replace(/\/+$/, '')}/calculation/${encodeURIComponent(String(args.slug))}/stjames${query.size > 0 ? `?${query}` : ''}`

const res = await fetchFn(url, {method: "GET", headers})

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

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