pytme 0.2.9.post1__cp311-cp311-macosx_15_0_arm64.whl → 0.3b0.post1__cp311-cp311-macosx_15_0_arm64.whl

tme/filters/ctf.py

@@ -1,233 +1,149 @@
-""" Implements class CTF to create Fourier filter representations.
+"""
+Implements class CTF and CTFReconstruced.
 
-    Copyright (c) 2024 European Molecular Biology Laboratory
+Copyright (c) 2024 European Molecular Biology Laboratory
 
-    Author: Valentin Maurer <valentin.maurer@embl-hamburg.de>
+Author: Valentin Maurer <valentin.maurer@embl-hamburg.de>
 """
 
 import re
-import warnings
 from typing import Tuple, Dict
 from dataclasses import dataclass
 
 import numpy as np
 
 from ..types import NDArray
-from ..parser import StarParser
 from ..backends import backend as be
 from .compose import ComposableFilter
+from ..parser import StarParser, XMLParser, MDOCParser
 from ._utils import (
     frequency_grid_at_angle,
     compute_tilt_shape,
     crop_real_fourier,
     fftfreqn,
     shift_fourier,
+    pad_to_length,
 )
 
-__all__ = ["CTF"]
+__all__ = ["CTF", "CTFReconstructed", "create_ctf"]
 
 
 @dataclass
 class CTF(ComposableFilter):
     """
-    Generate a contrast transfer function mask.
-
-    References
-    ----------
-    .. [1]  CTFFIND4: Fast and accurate defocus estimation from electron micrographs.
-            Alexis Rohou and Nikolaus Grigorieff. Journal of Structural Biology 2015.
+    Generate a per-tilt contrast transfer function mask.
     """
 
-    #: The shape of the to-be reconstructed volume.
+    #: The shape of the to-be created mask.
     shape: Tuple[int] = None
-    #: The defocus value in x direction.
-    defocus_x: float = None
+    #: The defocus value in x direction (in units of sampling rate).
+    defocus_x: Tuple[float] = None
     #: The tilt angles.
     angles: Tuple[float] = None
-    #: The axis around which the wedge is opened, defaults to None.
-    opening_axis: int = None
-    #: The axis along which the tilt is applied, defaults to None.
-    tilt_axis: int = None
-    #: Whether to correct defocus gradient, defaults to False.
+    #: The microscope projection axis, defaults to 2 (z).
+    opening_axis: int = 2
+    #: The axis along which the tilt is applied, defaults to 0 (x).
+    tilt_axis: int = 0
+    #: Whether to correct defocus gradient, defaults False.
     correct_defocus_gradient: bool = False
-    #: The sampling rate, defaults to 1 Angstrom / Voxel.
+    #: The sampling rate, defaults to 1 Ångstrom / voxel.
     sampling_rate: Tuple[float] = 1
     #: The acceleration voltage in Volts, defaults to 300e3.
-    acceleration_voltage: float = 300e3
-    #: The spherical aberration coefficient, defaults to 2.7e7.
-    spherical_aberration: float = 2.7e7
+    acceleration_voltage: Tuple[float] = 300e3
+    #: The spherical aberration, defaults to 2.7e7 (in units of sampling rate).
+    spherical_aberration: Tuple[float] = 2.7e7
     #: The amplitude contrast, defaults to 0.07.
-    amplitude_contrast: float = 0.07
-    #: The phase shift, defaults to 0.
-    phase_shift: float = 0
-    #: The defocus angle, defaults to 0.
-    defocus_angle: float = 0
-    #: The defocus value in y direction, defaults to None.
-    defocus_y: float = None
-    #: Whether the returned CTF should be phase-flipped.
+    amplitude_contrast: Tuple[float] = 0.07
+    #: The phase shift in degrees, defaults to 0.
+    phase_shift: Tuple[float] = 0
+    #: The defocus angle in degrees, defaults to 0.
+    defocus_angle: Tuple[float] = 0
+    #: The defocus value in y direction, defaults to None (in units of sampling rate).
+    defocus_y: Tuple[float] = None
+    #: Whether the returned CTF should be phase-flipped, defaults to True.
     flip_phase: bool = True
-    #: Whether to return a format compliant with rfft. Only relevant for single angles.
+    #: Whether to return a ctf mask for rfft (for :py:class:`CTFReconstructed`).
     return_real_fourier: bool = False
-    #: Whether the output should not be used for n+1 dimensional reconstruction
-    no_reconstruction: bool = True
 
     @classmethod
-    def from_file(cls, filename: str) -> "CTF":
+    def from_file(cls, filename: str, **kwargs) -> "CTF":
         """
         Initialize :py:class:`CTF` from file.
 
         Parameters
         ----------
         filename : str
-            The path to a file with ctf parameters. Supports the following formats:
-            - CTFFIND4
+            The path to a file with ctf parameters. Supports extensions are:
+
+            +-------+---------------------------------------------------------+
+            | .star | GCTF file                                               |
+            +-------+---------------------------------------------------------+
+            | .xml  | WARP/M XML file                                         |
+            +-------+---------------------------------------------------------+
+            | .mdoc | SerialEM file                                           |
+            +-------+---------------------------------------------------------+
+            | .*    | CTFFIND4 file                                           |
+            +-------+---------------------------------------------------------+
+        **kwargs : optional
+            Overwrite fields that cannot be extracted from input file.
         """
+        func = _from_ctffind
         if filename.lower().endswith("star"):
-            data = cls._from_gctf(filename=filename)
-        else:
-            data = cls._from_ctffind(filename=filename)
-
-        return cls(
-            shape=None,
-            angles=None,
-            defocus_x=data["defocus_1"],
-            sampling_rate=data["pixel_size"],
-            acceleration_voltage=data["acceleration_voltage"],
-            spherical_aberration=data["spherical_aberration"],
-            amplitude_contrast=data["amplitude_contrast"],
-            phase_shift=data["additional_phase_shift"],
-            defocus_angle=np.degrees(data["azimuth_astigmatism"]),
-            defocus_y=data["defocus_2"],
-        )
-
-    @staticmethod
-    def _from_ctffind(filename: str):
-        parameter_regex = {
-            "pixel_size": r"Pixel size: ([0-9.]+) Angstroms",
-            "acceleration_voltage": r"acceleration voltage: ([0-9.]+) keV",
-            "spherical_aberration": r"spherical aberration: ([0-9.]+) mm",
-            "amplitude_contrast": r"amplitude contrast: ([0-9.]+)",
+            func = _from_star
+        elif filename.lower().endswith("xml"):
+            func = _from_xml
+        elif filename.lower().endswith("mdoc"):
+            func = _from_mdoc
+
+        data = func(filename=filename)
+
+        # Pixel size needs to be overwritten by pixel size the ctf is generated for
+        init_kwargs = {
+            "shape": None,
+            "angles": data.get("angles", None),
+            "defocus_x": data["defocus_1"],
+            "sampling_rate": data["pixel_size"],
+            "acceleration_voltage": np.multiply(data["acceleration_voltage"], 1e3),
+            "spherical_aberration": data.get("spherical_aberration"),
+            "amplitude_contrast": data.get("amplitude_contrast"),
+            "phase_shift": data.get("additional_phase_shift"),
+            "defocus_angle": data.get("azimuth_astigmatism"),
+            "defocus_y": data["defocus_2"],
         }
-
-        with open(filename, mode="r", encoding="utf-8") as infile:
-            lines = [x.strip() for x in infile.read().split("\n")]
-            lines = [x for x in lines if len(x)]
-
-        def _screen_params(line, params, output):
-            for parameter, regex_pattern in parameter_regex.items():
-                match = re.search(regex_pattern, line)
-                if match:
-                    output[parameter] = float(match.group(1))
-
-        columns = {
-            "micrograph_number": 0,
-            "defocus_1": 1,
-            "defocus_2": 2,
-            "azimuth_astigmatism": 3,
-            "additional_phase_shift": 4,
-            "cross_correlation": 5,
-            "spacing": 6,
-        }
-        output = {k: [] for k in columns.keys()}
-        for line in lines:
-            if line.startswith("#"):
-                _screen_params(line, params=parameter_regex, output=output)
-                continue
-
-            values = line.split()
-            for key, value in columns.items():
-                output[key].append(float(values[value]))
-
-        for key in columns:
-            output[key] = np.array(output[key])
-
-        return output
-
-    @staticmethod
-    def _from_gctf(filename: str):
-        parser = StarParser(filename)
-        ctf_data = parser["data_"]
-
-        mapping = {
-            "defocus_1": ("_rlnDefocusU", float),
-            "defocus_2": ("_rlnDefocusV", float),
-            "pixel_size": ("_rlnDetectorPixelSize", float),
-            "acceleration_voltage": ("_rlnVoltage", float),
-            "spherical_aberration": ("_rlnSphericalAberration", float),
-            "amplitude_contrast": ("_rlnAmplitudeContrast", float),
-            "additional_phase_shift": (None, float),
-            "azimuth_astigmatism": ("_rlnDefocusAngle", float),
-        }
-        output = {}
-        for out_key, (key, key_dtype) in mapping.items():
-            if key not in ctf_data and key is not None:
-                warnings.warn(f"ctf_data is missing key {key}.")
-
-            key_value = ctf_data.get(key, [0])
-            output[out_key] = [key_dtype(x) for x in key_value]
-
-        longest_key = max(map(len, output.values()))
-        output = {k: v * longest_key if len(v) == 1 else v for k, v in output.items()}
-        return output
+        for k, v in kwargs.items():
+            if k in init_kwargs and init_kwargs.get(k) is None:
+                init_kwargs[k] = v
+        init_kwargs = {k: v for k, v in init_kwargs.items() if v is not None}
+        return cls(**init_kwargs)
 
     def __post_init__(self):
         self.defocus_angle = np.radians(self.defocus_angle)
-
-    def _compute_electron_wavelength(self, acceleration_voltage: int = None):
-        """Computes the wavelength of an electron in angstrom."""
-
-        if acceleration_voltage is None:
-            acceleration_voltage = self.acceleration_voltage
-
-        # Physical constants expressed in SI units
-        planck_constant = 6.62606896e-34
-        electron_charge = 1.60217646e-19
-        electron_mass = 9.10938215e-31
-        light_velocity = 299792458
-
-        energy = electron_charge * acceleration_voltage
-        denominator = energy**2
-        denominator += 2 * energy * electron_mass * light_velocity**2
-        electron_wavelength = np.divide(
-            planck_constant * light_velocity, np.sqrt(denominator)
-        )
-        # Convert to Ångstrom
-        electron_wavelength *= 1e10
-        return electron_wavelength
+        self.phase_shift = np.radians(self.phase_shift)
 
     def __call__(self, **kwargs) -> NDArray:
+        """
+        Returns a CTF stack of chosen parameters with DC component in the center.
+        """
         func_args = vars(self).copy()
         func_args.update(kwargs)
 
-        if len(func_args["angles"]) != len(func_args["defocus_x"]):
-            func_args["angles"] = self.angles
-            func_args["return_real_fourier"] = False
-            func_args["tilt_axis"] = None
-            func_args["opening_axis"] = None
-
         ret = self.weight(**func_args)
         ret = be.astype(be.to_backend_array(ret), be._float_dtype)
         return {
             "data": ret,
-            "angles": func_args["angles"],
-            "tilt_axis": func_args["tilt_axis"],
-            "opening_axis": func_args["opening_axis"],
+            "shape": func_args["shape"],
+            "return_real_fourier": func_args.get("return_real_fourier"),
             "is_multiplicative_filter": True,
         }
 
-    @staticmethod
-    def _pad_to_length(arr, length: int):
-        ret = np.atleast_1d(arr)
-        return np.repeat(ret, length // ret.size)
-
     def weight(
         self,
         shape: Tuple[int],
         defocus_x: Tuple[float],
         angles: Tuple[float],
-        opening_axis: int = None,
-        tilt_axis: int = None,
-        amplitude_contrast: float = 0.07,
+        opening_axis: int = 2,
+        tilt_axis: int = 0,
+        amplitude_contrast: Tuple[float] = 0.07,
         phase_shift: Tuple[float] = 0,
         defocus_angle: Tuple[float] = 0,
         defocus_y: Tuple[float] = None,
@@ -237,7 +153,6 @@ class CTF(ComposableFilter):
         spherical_aberration: float = 2.7e3,
         flip_phase: bool = True,
         return_real_fourier: bool = False,
-        no_reconstruction: bool = True,
         cutoff_frequency: float = 0.5,
         **kwargs: Dict,
     ) -> NDArray:
@@ -253,15 +168,15 @@ class CTF(ComposableFilter):
         angles : tuple of float
             The tilt angles.
         opening_axis : int, optional
-            The axis around which the wedge is opened, defaults to None.
+            The axis around which the wedge is opened, defaults to 2.
         tilt_axis : int, optional
-            The axis along which the tilt is applied, defaults to None.
-        amplitude_contrast : float, optional
+            The axis along which the tilt is applied, defaults to 0.
+        amplitude_contrast : tuple of float, optional
             The amplitude contrast, defaults to 0.07.
         phase_shift : tuple of float, optional
-            The phase shift, defaults to 0.
+            The phase shift in radians, defaults to 0.
         defocus_angle : tuple of float, optional
-            The defocus angle, defaults to 0.
+            The defocus angle in radians, defaults to 0.
         defocus_y : tuple of float, optional
             The defocus value in y direction, defaults to None.
         correct_defocus_gradient : bool, optional
@@ -273,7 +188,7 @@ class CTF(ComposableFilter):
         spherical_aberration : float, optional
             The spherical aberration coefficient, defaults to 2.7e3.
         flip_phase : bool, optional
-            Whether the returned CTF should be phase-flipped.
+            Whether the returned CTF should be phase-flipped, defaults to True.
         **kwargs : Dict
             Additional keyword arguments.
 
@@ -283,101 +198,47 @@ class CTF(ComposableFilter):
             A stack containing the CTF weight.
         """
         angles = np.atleast_1d(angles)
-        defoci_x = self._pad_to_length(defocus_x, angles.size)
-        defoci_y = self._pad_to_length(defocus_y, angles.size)
-        phase_shift = self._pad_to_length(phase_shift, angles.size)
-        defocus_angle = self._pad_to_length(defocus_angle, angles.size)
-        spherical_aberration = self._pad_to_length(spherical_aberration, angles.size)
-        amplitude_contrast = self._pad_to_length(amplitude_contrast, angles.size)
+        defoci_x = pad_to_length(defocus_x, angles.size)
+        defoci_y = pad_to_length(defocus_y, angles.size)
+        phase_shift = pad_to_length(phase_shift, angles.size)
+        defocus_angle = pad_to_length(defocus_angle, angles.size)
+        spherical_aberration = pad_to_length(spherical_aberration, angles.size)
+        amplitude_contrast = pad_to_length(amplitude_contrast, angles.size)
+        acceleration_voltage = pad_to_length(acceleration_voltage, angles.size)
 
         sampling_rate = np.max(sampling_rate)
-        tilt_shape = compute_tilt_shape(
+        ctf_shape = compute_tilt_shape(
             shape=shape, opening_axis=opening_axis, reduce_dim=True
         )
-        stack = np.zeros((len(angles), *tilt_shape))
+        stack = np.zeros((len(angles), *ctf_shape))
 
-        correct_defocus_gradient &= len(shape) == 3
-        correct_defocus_gradient &= tilt_axis is not None
-        correct_defocus_gradient &= opening_axis is not None
-
-        spherical_aberration /= sampling_rate
-        electron_wavelength = self._compute_electron_wavelength() / sampling_rate
-        electron_aberration = spherical_aberration * electron_wavelength**2
+        # Shift tilt axis forward
+        corrected_tilt_axis = tilt_axis
+        if opening_axis and tilt_axis is not None:
+            if opening_axis < tilt_axis:
+                corrected_tilt_axis -= 1
 
         for index, angle in enumerate(angles):
             defocus_x, defocus_y = defoci_x[index], defoci_y[index]
 
-            defocus_x = defocus_x / sampling_rate if defocus_x is not None else None
-            defocus_y = defocus_y / sampling_rate if defocus_y is not None else None
-
-            if correct_defocus_gradient or defocus_y is not None:
-                grid_shape = shape
-                sampling = be.divide(sampling_rate, be.to_backend_array(shape))
-                sampling = tuple(float(x) for x in sampling)
-                if not no_reconstruction:
-                    grid_shape = tilt_shape
-                    sampling = tuple(
-                        x for i, x in enumerate(sampling) if i != opening_axis
-                    )
-
-                grid = fftfreqn(
-                    shape=grid_shape,
-                    sampling_rate=sampling,
-                    return_sparse_grid=True,
-                )
-
-            # This should be done after defocus_x computation
-            if correct_defocus_gradient:
-                angle_rad = np.radians(angle)
-                defocus_gradient = np.multiply(grid[1], np.sin(angle_rad))
-                remaining_axis = tuple(
-                    i for i in range(len(shape)) if i not in (opening_axis, tilt_axis)
-                )[0]
-
-                if tilt_axis > remaining_axis:
-                    defocus_x = np.add(defocus_x, defocus_gradient)
-                elif tilt_axis < remaining_axis and defocus_y is not None:
-                    defocus_y = np.add(defocus_y, defocus_gradient.T)
-
-            # 0.5 * (dx + dy) + cos(2 * (azimuth - astigmatism) * (dx - dy))
-            if defocus_y is not None:
-                defocus_sum = np.add(defocus_x, defocus_y)
-                defocus_difference = np.subtract(defocus_x, defocus_y)
-
-                angular_grid = np.arctan2(grid[1], grid[0])
-                defocus_difference = np.multiply(
-                    defocus_difference,
-                    np.cos(2 * (angular_grid - defocus_angle[index])),
-                )
-                defocus_x = np.add(defocus_sum, defocus_difference)
-                defocus_x *= 0.5
-
-            frequency_grid = frequency_grid_at_angle(
-                shape=shape,
-                opening_axis=opening_axis,
-                tilt_axis=tilt_axis,
+            correction = correct_defocus_gradient and angle is not None
+            chi = create_ctf(
                 angle=angle,
-                sampling_rate=1,
-            )
-            frequency_mask = frequency_grid < cutoff_frequency
-
-            # k^2*π*λ(dx - 0.5 * sph_abb * λ^2 * k^2) + phase_shift + ampl_contrast_term)
-            np.square(frequency_grid, out=frequency_grid)
-            chi = defocus_x - 0.5 * electron_aberration[index] * frequency_grid
-            np.multiply(chi, np.pi * electron_wavelength, out=chi)
-            np.multiply(chi, frequency_grid, out=chi)
-            chi += phase_shift[index]
-            chi += np.arctan(
-                np.divide(
-                    amplitude_contrast[index],
-                    np.sqrt(1 - np.square(amplitude_contrast[index])),
-                )
+                shape=ctf_shape,
+                defocus_x=defocus_x,
+                defocus_y=defocus_y,
+                sampling_rate=sampling_rate,
+                acceleration_voltage=acceleration_voltage[index],
+                correct_defocus_gradient=correction,
+                spherical_aberration=spherical_aberration[index],
+                cutoff_frequency=cutoff_frequency,
+                phase_shift=phase_shift[index],
+                defocus_angle=defocus_angle[index],
+                amplitude_contrast=amplitude_contrast[index],
+                tilt_axis=corrected_tilt_axis,
+                opening_axis=opening_axis,
+                full_shape=shape,
             )
-            np.sin(-chi, out=chi)
-            np.multiply(chi, frequency_mask, out=chi)
-
-            if no_reconstruction:
-                chi = shift_fourier(data=chi, shape_is_real_fourier=False)
 
             stack[index] = chi
 
@@ -387,7 +248,408 @@ class CTF(ComposableFilter):
             np.abs(stack, out=stack)
 
         stack = be.to_backend_array(np.squeeze(stack))
-        if no_reconstruction and return_real_fourier:
+        return stack
+
+
+class CTFReconstructed(CTF):
+    """
+    Create a simple contrast transfer function mask without the ability to specify
+    per-tilt parameters like in :py:class:`CTF`.
+    """
+
+    def weight(
+        self,
+        shape: Tuple[int],
+        defocus_x: Tuple[float],
+        amplitude_contrast: float = 0.07,
+        phase_shift: Tuple[float] = 0,
+        defocus_angle: Tuple[float] = 0,
+        defocus_y: Tuple[float] = None,
+        sampling_rate: Tuple[float] = 1,
+        acceleration_voltage: float = 300e3,
+        spherical_aberration: float = 2.7e3,
+        flip_phase: bool = True,
+        return_real_fourier: bool = False,
+        cutoff_frequency: float = 0.5,
+        **kwargs: Dict,
+    ) -> NDArray:
+        """
+        Compute the CTF weight tilt stack.
+
+        Parameters
+        ----------
+        shape : tuple of int
+            The shape of the CTF.
+        defocus_x : tuple of float
+            The defocus value in x direction.
+        opening_axis : int, optional
+            The axis around which the wedge is opened, defaults to 2.
+        amplitude_contrast : float, optional
+            The amplitude contrast, defaults to 0.07.
+        phase_shift : tuple of float, optional
+            The phase shift in radians, defaults to 0.
+        defocus_angle : tuple of float, optional
+            The defocus angle in radians, defaults to 0.
+        defocus_y : tuple of float, optional
+            The defocus value in y direction, defaults to None.
+        sampling_rate : tuple of float, optional
+            The sampling rate, defaults to 1.
+        acceleration_voltage : float, optional
+            The acceleration voltage in electron microscopy, defaults to 300e3.
+        spherical_aberration : float, optional
+            The spherical aberration coefficient, defaults to 2.7e3.
+        flip_phase : bool, optional
+            Whether the returned CTF should be phase-flipped.
+        **kwargs : Dict
+            Additional keyword arguments.
+
+        Returns
+        -------
+        NDArray
+            A stack containing the CTF weight.
+        """
+        stack = create_ctf(
+            shape=shape,
+            defocus_x=defocus_x,
+            defocus_y=defocus_y,
+            sampling_rate=np.max(sampling_rate),
+            acceleration_voltage=self.acceleration_voltage,
+            correct_defocus_gradient=False,
+            spherical_aberration=spherical_aberration,
+            cutoff_frequency=cutoff_frequency,
+            phase_shift=phase_shift,
+            defocus_angle=defocus_angle,
+            amplitude_contrast=amplitude_contrast,
+        )
+        stack = shift_fourier(data=stack, shape_is_real_fourier=False)
+
+        # Avoid contrast inversion
+        np.negative(stack, out=stack)
+        if flip_phase:
+            np.abs(stack, out=stack)
+
+        stack = be.to_backend_array(np.squeeze(stack))
+        if return_real_fourier:
             stack = crop_real_fourier(stack)
 
         return stack
+
+
+def _from_xml(filename: str) -> Dict:
+    data = XMLParser(filename)
+
+    params = {
+        "PhaseShift": None,
+        "Amplitude": None,
+        "Defocus": None,
+        "Voltage": None,
+        "Cs": None,
+        "DefocusAngle": None,
+        "PixelSize": None,
+        "Angles": data["Angles"],
+    }
+
+    ctf_options = data["CTF"]["Param"]
+    for option in ctf_options:
+        option = option["@attributes"]
+        name = option["Name"]
+        if name in params:
+            params[name] = option["Value"]
+
+    if "GridCTF" in data:
+        ctf = data["GridCTF"]["Node"]
+        params["Defocus"] = [ctf[i]["@attributes"]["Value"] for i in range(len(ctf))]
+        ctf_phase = data["GridCTFPhase"]["Node"]
+        params["PhaseShift"] = [
+            ctf_phase[i]["@attributes"]["Value"] for i in range(len(ctf_phase))
+        ]
+        params["PhaseShift"] = np.degrees(params["PhaseShift"])
+        ctf_ast = data["GridCTFDefocusAngle"]["Node"]
+        params["DefocusAngle"] = [
+            ctf_ast[i]["@attributes"]["Value"] for i in range(len(ctf_ast))
+        ]
+
+    missing = [k for k, v in params.items() if v is None]
+    if len(missing):
+        raise ValueError(f"Could not find {missing} in {filename}.")
+
+    params = {
+        k: np.array(v) if hasattr(v, "__len__") else float(v) for k, v in params.items()
+    }
+
+    # Convert units to sampling rate (we assume it is Angstrom)
+    params["Cs"] = float(params["Cs"] * 1e7)
+    params["Defocus"] = params["Defocus"] * 1e4
+
+    mapping = {
+        "angles": "Angles",
+        "defocus_1": "Defocus",
+        "defocus_2": "Defocus",
+        "azimuth_astigmatism": "DefocusAngle",
+        "additional_phase_shift": "PhaseShift",
+        "acceleration_voltage": "Voltage",
+        "spherical_aberration": "Cs",
+        "amplitude_contrast": "Amplitude",
+        "pixel_size": "PixelSize",
+    }
+    return {k: params[v] for k, v in mapping.items()}
+
+
+def _from_ctffind(filename: str) -> Dict:
+    parameter_regex = {
+        "pixel_size": r"Pixel size: ([0-9.]+) Angstroms",
+        "acceleration_voltage": r"acceleration voltage: ([0-9.]+) keV",
+        "spherical_aberration": r"spherical aberration: ([0-9.]+) mm",
+        "amplitude_contrast": r"amplitude contrast: ([0-9.]+)",
+    }
+
+    with open(filename, mode="r", encoding="utf-8") as infile:
+        lines = [x.strip() for x in infile.read().split("\n")]
+        lines = [x for x in lines if len(x)]
+
+    def _screen_params(line, params, output):
+        for parameter, regex_pattern in parameter_regex.items():
+            match = re.search(regex_pattern, line)
+            if match:
+                output[parameter] = float(match.group(1))
+
+    columns = {
+        "micrograph_number": 0,
+        "defocus_1": 1,
+        "defocus_2": 2,
+        "azimuth_astigmatism": 3,
+        "additional_phase_shift": 4,
+        "cross_correlation": 5,
+        "spacing": 6,
+    }
+    output = {k: [] for k in columns.keys()}
+    for line in lines:
+        if line.startswith("#"):
+            _screen_params(line, params=parameter_regex, output=output)
+            continue
+
+        values = line.split()
+        for key, value in columns.items():
+            output[key].append(float(values[value]))
+
+    for key in columns:
+        output[key] = np.array(output[key])
+
+    output["additional_phase_shift"] = np.degrees(output["additional_phase_shift"])
+    return output
+
+
+def _from_star(filename: str) -> Dict:
+    parser = StarParser(filename)
+
+    if "data_stopgap_wedgelist" in parser:
+        key = "data_stopgap_wedgelist"
+        mapping = {
+            "angles": ("_tilt_angle", float, 1),
+            "defocus_1": ("_defocus", float, 1e4),
+            "defocus_2": (None, float, 1e4),
+            "pixel_size": ("_pixelsize", float, 1),
+            "acceleration_voltage": ("_voltage", float, 1),
+            "spherical_aberration": ("_cs", float, 1e7),
+            "amplitude_contrast": ("_amp_contrast", float, 1),
+            "additional_phase_shift": (None, float, 1),
+            "azimuth_astigmatism": (None, float, 1),
+        }
+    else:
+        key = "data_"
+        mapping = {
+            "defocus_1": ("_rlnDefocusU", float, 1),
+            "defocus_2": ("_rlnDefocusV", float, 1),
+            "pixel_size": ("_rlnDetectorPixelSize", float, 1),
+            "acceleration_voltage": ("_rlnVoltage", float, 1),
+            "spherical_aberration": ("_rlnSphericalAberration", float, 1),
+            "amplitude_contrast": ("_rlnAmplitudeContrast", float, 1),
+            "additional_phase_shift": (None, float, 1),
+            "azimuth_astigmatism": ("_rlnDefocusAngle", float, 1),
+        }
+
+    output = {}
+    ctf_data = parser[key]
+    for out_key, (key, key_dtype, scale) in mapping.items():
+        key_value = ctf_data.get(key)
+        if key_value is not None:
+            try:
+                key_value = [key_dtype(x) * scale for x in key_value]
+            except Exception:
+                pass
+        output[out_key] = key_value
+    return output
+
+
+def _from_mdoc(filename: str) -> Dict:
+    parser = MDOCParser(filename)
+
+    mapping = {
+        "angles": ("TiltAngle", float),
+        "defocus_1": ("Defocus", float),
+        "acceleration_voltage": ("Voltage", float),
+        # These will be None, but on purpose
+        "pixel_size": ("_rlnDetectorPixelSize", float),
+        "defocus_2": ("Defocus2", float),
+        "spherical_aberration": ("_rlnSphericalAberration", float),
+        "amplitude_contrast": ("_rlnAmplitudeContrast", float),
+        "additional_phase_shift": (None, float),
+        "azimuth_astigmatism": ("_rlnDefocusAngle", float),
+    }
+    output = {}
+    for out_key, (key, key_dtype) in mapping.items():
+        output[out_key] = parser.get(key, None)
+
+    # Adjust convention and convert to Angstrom
+    output["defocus_1"] = np.multiply(output["defocus_1"], -1e4)
+    return output
+
+
+def _compute_electron_wavelength(acceleration_voltage: int = None):
+    """Computes the wavelength of an electron in angstrom."""
+
+    # Physical constants expressed in SI units
+    planck_constant = 6.62606896e-34
+    electron_charge = 1.60217646e-19
+    electron_mass = 9.10938215e-31
+    light_velocity = 299792458
+
+    energy = electron_charge * acceleration_voltage
+    denominator = energy**2
+    denominator += 2 * energy * electron_mass * light_velocity**2
+    electron_wavelength = np.divide(
+        planck_constant * light_velocity, np.sqrt(denominator)
+    )
+    # Convert to Ångstrom
+    electron_wavelength *= 1e10
+    return electron_wavelength
+
+
+def create_ctf(
+    shape: Tuple[int],
+    defocus_x: float,
+    acceleration_voltage: float = 300,
+    defocus_angle: float = 0,
+    phase_shift: float = 0,
+    defocus_y: float = None,
+    sampling_rate: float = 1,
+    spherical_aberration: float = 2.7e7,
+    amplitude_contrast: float = 0.07,
+    correct_defocus_gradient: bool = False,
+    cutoff_frequency: float = 0.5,
+    angle: float = None,
+    tilt_axis: int = 0,
+    opening_axis: int = None,
+    full_shape: Tuple[int] = None,
+) -> NDArray:
+    """
+    Create CTF representation using the definition from [1]_.
+
+    Parameters
+    ----------
+    shape : Tuple[int]
+        Shape of the returned CTF mask.
+    defocus_x : float
+        Defocus in x in units of sampling rate, e.g. 30000 Angstrom.
+    acceleration_voltage : float, optional
+        Acceleration voltage in keV, defaults to 300.
+    defocus_angle : float, optional
+        Astigmatism in radians, defaults to 0.
+    phase_shift : float, optional
+       Phase shift from phase plate in radians, defaults to 0.
+    defocus_y : float, optional
+        Defocus in y in units of sampling rate.
+    tilt_axis : int, optional
+        Axes the specimen was tilted over, defaults to 0 (x-axis).
+    sampling_rate : float or tuple of floats
+        Sampling rate throughout shape, e.g., 4 Angstrom per voxel.
+    amplitude_contrast : float, optional
+        Amplitude contrast of microscope, defaults to 0.07.
+    spherical_aberration : float, optional
+        Spherical aberration of microscope in Angstrom.
+    angle : float, optional
+        Assume the created CTF is a projection over opening_axis observed at angle.
+    opening_axis : int, optional
+        Projection axis, only relevant if angle is given.
+    full_shape : tuple of ints
+        Shape of the entire volume we are observing a projection of. This is required
+        to compute aspect ratios for correct scaling. For instance, the 2D CTF slice
+        could be (50,50), while the final 3D CTF volume is (50,50,25) with the
+        opening_axis being 2, i.e., the z-axis.
+
+    Returns
+    -------
+    NDArray
+        CTF mask.
+
+    References
+    ----------
+    .. [1]  CTFFIND4: Fast and accurate defocus estimation from electron micrographs.
+            Alexis Rohou and Nikolaus Grigorieff. Journal of Structural Biology 2015.
+    """
+    electron_wavelength = _compute_electron_wavelength(acceleration_voltage)
+    electron_wavelength /= sampling_rate
+    aberration = (spherical_aberration / sampling_rate) * electron_wavelength**2
+    if correct_defocus_gradient or defocus_y is not None:
+        if len(shape) < 2:
+            raise ValueError(f"Length of shape needs to be at least 2, got {shape}")
+
+        sampling = tuple(float(x) for x in np.divide(sampling_rate, shape))
+        grid = fftfreqn(
+            shape=shape,
+            sampling_rate=sampling,
+            return_sparse_grid=True,
+        )
+
+    # This should be done after defocus_x computation
+    if correct_defocus_gradient:
+        if angle is None:
+            raise ValueError("Cannot correct for defocus gradient without angle.")
+
+        angle_rad = np.radians(angle)
+        defocus_gradient = np.multiply(grid[tilt_axis], np.sin(angle_rad))
+
+        if tilt_axis == 0:
+            defocus_x = np.add(defocus_x, defocus_gradient)
+        elif tilt_axis == 1 and defocus_y is not None:
+            defocus_y = np.add(defocus_y, defocus_gradient)
+
+    # 0.5 * (dx + dy) + cos(2 * (azimuth - astigmatism) * (dx - dy))
+    if defocus_y is not None:
+        defocus_sum = np.add(defocus_x, defocus_y)
+        defocus_difference = np.subtract(defocus_x, defocus_y)
+
+        angular_grid = np.arctan2(grid[1], grid[0])
+        defocus_difference = np.multiply(
+            defocus_difference,
+            np.cos(2 * (angular_grid - defocus_angle)),
+        )
+        defocus_x = np.add(defocus_sum, defocus_difference)
+        defocus_x *= 0.5
+
+    frequency_grid = fftfreqn(shape, sampling_rate=True, compute_euclidean_norm=True)
+    if angle is not None and opening_axis is not None and full_shape is not None:
+        frequency_grid = frequency_grid_at_angle(
+            shape=full_shape,
+            tilt_axis=tilt_axis,
+            opening_axis=opening_axis,
+            angle=angle,
+            sampling_rate=1,
+        )
+    frequency_mask = frequency_grid < cutoff_frequency
+
+    # k^2*π*λ(dx - 0.5 * sph_abb * λ^2 * k^2) + phase_shift + ampl_contrast_term)
+    frequency_grid = np.square(frequency_grid, out=frequency_grid)
+    chi = defocus_x - 0.5 * aberration * frequency_grid
+    chi = np.multiply(chi, np.pi * electron_wavelength, out=chi)
+    chi = np.multiply(chi, frequency_grid, out=chi)
+    chi += phase_shift
+    chi += np.arctan(
+        np.divide(
+            amplitude_contrast,
+            np.sqrt(1 - np.square(amplitude_contrast)),
+        )
+    )
+    chi = np.sin(-chi, out=chi)
+    chi = np.multiply(chi, frequency_mask, out=chi)
+    return chi