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path: root/schroedinger/schroedinger.py
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from pathlib import Path

import numpy as np
from numpy.polynomial import Polynomial
from numpy.typing import NDArray
from scipy.interpolate import CubicSpline

class Config:
    def __init__(self, path):
        current_line = 0

        # Ensure Path object
        if path is not Path:
            path = Path(path)

        def next_parameter(fd):
            '''Read next parameter, ignoring comments or empty lines'''
            content = None
            nonlocal current_line
            while not content:
                str = fd.readline()
                current_line += 1
                index = str.find('#')
                content = str[0:index].strip()
            return content

        with open(path, 'r') as fd:
            try:
                self.mass = float(next_parameter(fd))
                start, end, steps = next_parameter(fd).split()
                self.interval = [float(start), float(end), int(steps)]
                self.eig_interval = [int(attr) for attr in next_parameter(fd).split()]
                self.interpolation = next_parameter(fd)

                npoints = int(next_parameter(fd))
                self.points = np.zeros((npoints, 2))
                for i in range(npoints):
                    line = next_parameter(fd)
                    self.points[i] = np.array([float(comp) for comp in line.split()])
            # TODO: don't be a moron, catch only relevant exceptions
            except:
                print('Syntax error in \'{}\' line {}'.format(path.name, current_line))
                raise ValueError()


def potential_interp(interpolation, points):
    if interpolation == 'linear':
        def line(x):
            return np.interp(x, points[:, 0], points[:, 1])
        return line
    elif interpolation == 'polynomial':
        poly = Polynomial.fit(points[:, 0], points[:, 1],
                              points.shape[0] - 1)
        return poly
    elif interpolation == 'cspline':
        cs = CubicSpline(points[:, 0], points[:, 1])
        return cs

    raise ValueError()