from __future__ import annotations import json from typing import Any import numpy as np from .distributions import DeltaDistribution, LogGaussianDistribution from .motions import RandomJump, TetrahedralJump from .parameter import * def parse(config_file: str) -> Parameter: with open(config_file, 'r') as f: parameter: dict = json.load(f) ste = _parse_ste(parameter.get('stimulated_echo')) spec = _parse_spectrum(parameter.get('spectrum')) if ste is None and spec is None: raise ValueError("No parameter for STE or spectra given") t_max = 0 if spec is not None: t_max = max(spec.t_max, t_max) if ste is not None: t_max = max(ste.t_max, t_max) parameter['simulation'].update({'t_max': t_max}) sim = _parse_sim(parameter['simulation']) dist = _parse_dist(parameter['correlation_times']) motion = _parse_motion(parameter['motion']) mol = _parse_molecule(parameter['molecule']) p = Parameter(sim=sim, ste=ste, spec=spec, dist=dist, motion=motion, molecule=mol) return p def _parse_sim(params: dict[str, Any]) -> SimParameter: sim = SimParameter( num_walker=params['num_walker'], seed=params['seed'], t_max=params['t_max'] ) return sim def _parse_ste(params: dict[str, Any] | None) -> StimEchoParameter | None: if params is None: return ste = StimEchoParameter( t_mix=_make_times(params['t_mix']), t_evo=_make_times(params['t_evo']), t_echo=params['t_echo'] ) return ste def _parse_spectrum(params: dict[str, Any] | None) -> SpectrumParameter | None: if params is None: return spec = SpectrumParameter( num_points=params['num_points'], dwell_time=params['dwell_time'], t_echo=_make_times(params['t_echo']), lb=params.get('line_broadening', 0), t_pulse=params.get('t_pulse', 0) ) return spec def _parse_dist(params: dict[str, Any]) -> DistParameter: mapping: dict = { 'DeltaDistribution': DeltaDistribution, 'LogGaussian': LogGaussianDistribution } p = DistParameter( dist_type=mapping[params['distribution']], variables={k: _make_times(v) for k, v in params.items() if k != 'distribution'}, ) return p def _parse_motion(params: dict[str, Any]) -> MotionParameter: mapping = { 'RandomJump': RandomJump, 'TetrahedralJump': TetrahedralJump, } p = MotionParameter( model=mapping[params['model']], variables={k: _make_times(v) for k, v in params.items() if k != 'model'} ) return p def _parse_molecule(params: dict[str, Any]) -> MoleculeParameter: return MoleculeParameter( delta=params['delta'], eta=params['eta'] ) def _make_times(params: float | int | dict[str, Any]) -> np.ndarray: times = None if isinstance(params, (int, float, complex)): times = np.array([params]) else: if all(k in params for k in ('start', 'stop', 'steps')): space_func = np.linspace if 'is_log' in params and params['is_log']: space_func = np.geomspace times = space_func(start=params['start'], stop=params['stop'], num=params['steps']) if 'list' in params: if times is not None: raise ValueError('list and range is given') times = np.array(params['list']) if times is None: raise ValueError('No times are given') return times