diff --git a/src/roodmus/analysis/plot_alignment.py b/src/roodmus/analysis/plot_alignment.py index a9b2585..c00bcfd 100644 --- a/src/roodmus/analysis/plot_alignment.py +++ b/src/roodmus/analysis/plot_alignment.py @@ -161,9 +161,10 @@ def true_pose_distribution_plot( vmax: float | None = None, ): df_truth["euler_phi"] = df_truth["euler_phi"].astype(float) - df_truth["euler_theta"] = -( - df_truth["euler_theta"].astype(float) - np.pi / 2 - ) + df_truth["euler_theta"] = df_truth["euler_theta"].astype(float) + # df_truth["euler_theta"] = -( + # df_truth["euler_theta"].astype(float) - np.pi / 2 + # ) df_truth["euler_psi"] = df_truth["euler_psi"].astype(float) grid = sns.jointplot( @@ -194,7 +195,7 @@ def true_pose_distribution_plot( ) grid.ax_joint.set_xticklabels( [ - "\u03C0", + "-\u03C0", "-3/4\u03C0", "-\u03C0/2", "-\u03C0/4", @@ -205,12 +206,12 @@ def true_pose_distribution_plot( "\u03C0", ] ) - grid.ax_joint.set_yticks([-np.pi / 2, -np.pi / 4, 0, np.pi / 4, np.pi / 2]) + grid.ax_joint.set_yticks([0, np.pi / 4, np.pi / 2, 3 / 4 * np.pi, np.pi]) grid.ax_joint.set_yticklabels( - ["\u03C0/2", "\u03C0/4", "0", "\u03C0/4", "\u03C0/2"] + ["0", "\u03C0/4", "\u03C0/2", "3/4\u03C0", "\u03C0"] ) grid.ax_joint.set_xlabel("Azimuth") - grid.ax_joint.set_ylabel("Elevation") + grid.ax_joint.set_ylabel("Tilt") # add new sublot to the right of the jointplot cbar_ax = grid.fig.add_axes([1, 0.15, 0.02, 0.7]) # add colorbar to the new subplot @@ -275,7 +276,11 @@ def make_and_save_plots( "metadata_filename" ].unique() ): - self.grid, self.vmin, self.vmax = picked_pose_distribution( + ( + self.grid, + self.vmin, + self.vmax, + ) = picked_pose_distribution_plot( self.plot_data["plot_picked_pose_distribution"][ "df_picked" ], @@ -310,7 +315,7 @@ def _save_plot(self, meta_file: str): ) -def picked_pose_distribution( +def picked_pose_distribution_plot( df_picked: pd.DataFrame, metadata_filename: str | List[str], vmin: float | None = None, @@ -324,15 +329,15 @@ def picked_pose_distribution( ) # change data type of column euler_phi to float - df_picked_grouped["euler_phi"] = df_picked_grouped["euler_phi"].astype( - float - ) - df_picked_grouped["euler_theta"] = -( - df_picked_grouped["euler_theta"].astype(float) - np.pi / 2 - ) - df_picked_grouped["euler_psi"] = df_picked_grouped["euler_psi"].astype( - float - ) + # df_picked_grouped["euler_phi"] = df_picked_grouped["euler_phi"].astype( + # float + # ) + # df_picked_grouped["euler_theta"] = -( + # df_picked_grouped["euler_theta"].astype(float) - np.pi / 2 + # ) + # df_picked_grouped["euler_psi"] = df_picked_grouped["euler_psi"].astype( + # float + # ) # plot the alignment grid = sns.jointplot( @@ -363,7 +368,7 @@ def picked_pose_distribution( ) grid.ax_joint.set_xticklabels( [ - "\u03C0", + "-\u03C0", "-3/4\u03C0", "-\u03C0/2", "-\u03C0/4", @@ -374,12 +379,12 @@ def picked_pose_distribution( "\u03C0", ] ) - grid.ax_joint.set_yticks([-np.pi / 2, -np.pi / 4, 0, np.pi / 4, np.pi / 2]) + grid.ax_joint.set_yticks([0, np.pi / 4, np.pi / 2, 3 / 4 * np.pi, np.pi]) grid.ax_joint.set_yticklabels( - ["-\u03C0/2", "-\u03C0/4", "0", "\u03C0/4", "\u03C0/2"] + ["0", "\u03C0/4", "\u03C0/2", "3/4\u03C0", "\u03C0"] ) grid.ax_joint.set_xlabel("Azimuth") - grid.ax_joint.set_ylabel("Elevation") + grid.ax_joint.set_ylabel("Tilt") # add new sublot to the right of the jointplot cbar_ax = grid.fig.add_axes([1, 0.15, 0.02, 0.7]) # add colorbar to the new subplot diff --git a/src/roodmus/analysis/plot_picking.py b/src/roodmus/analysis/plot_picking.py index aa80744..cb83fce 100644 --- a/src/roodmus/analysis/plot_picking.py +++ b/src/roodmus/analysis/plot_picking.py @@ -2215,13 +2215,13 @@ def plot_precision( sm = plt.cm.ScalarMappable( cmap="RdYlBu", norm=plt.Normalize( - vmin=df_precision["defocus"].min(), - vmax=df_precision["defocus"].max(), + vmin=df_precision["defocus"].min() / 10000, + vmax=df_precision["defocus"].max() / 10000, ), ) sm._A = [] cbar = fig.colorbar(sm, ax=ax) - cbar.set_label("defocus (Å)", rotation=270, labelpad=20, fontsize=12) + cbar.set_label("defocus (\u03bcm)", rotation=270, labelpad=20, fontsize=12) # add labels ax.set_xlabel("") ax.set_ylabel("precision", fontsize=14) @@ -2283,13 +2283,13 @@ def plot_recall( sm = plt.cm.ScalarMappable( cmap="RdYlBu", norm=plt.Normalize( - vmin=df_precision["defocus"].min(), - vmax=df_precision["defocus"].max(), + vmin=df_precision["defocus"].min() / 10000, + vmax=df_precision["defocus"].max() / 10000, ), ) sm._A = [] cbar = fig.colorbar(sm, ax=ax) - cbar.set_label("defocus (Å)", rotation=270, labelpad=20, fontsize=12) + cbar.set_label("defocus (\u03bcm)", rotation=270, labelpad=20, fontsize=12) # add labels ax.set_xlabel("") ax.set_ylabel("recall", fontsize=14) diff --git a/src/roodmus/analysis/utils.py b/src/roodmus/analysis/utils.py index dc6c671..c015160 100644 --- a/src/roodmus/analysis/utils.py +++ b/src/roodmus/analysis/utils.py @@ -29,6 +29,7 @@ import yaml import numpy as np from scipy.spatial import cKDTree +from scipy.spatial.transform import Rotation as R from tqdm import tqdm import pandas as pd import pickle @@ -59,7 +60,8 @@ def load_cs(self, cs_path): @classmethod def get_ugraph_cs(self, metadata_cs: np.recarray) -> List[str]: - """Grab micrograph file paths from .cs data. + """Grab micrograph file paths from .cs data. if micrograph file + paths are not present in the metadata, return an empty list. Args: metadata_cs (np.recarray): .cs file metadata. @@ -67,18 +69,16 @@ def get_ugraph_cs(self, metadata_cs: np.recarray) -> List[str]: Returns: ugraph_paths (List[str]): micrograph file paths. """ - ugraph_paths = metadata_cs["location/micrograph_path"].tolist() - # elif "blob/path" in metadata_cs.dtype.names: - # ugraph_paths = metadata_cs["blob/path"] - # removed None from within the function to stop mypy errors - # else: - # return None + if "location/micrograph_path" in metadata_cs.dtype.names: + ugraph_paths = metadata_cs["location/micrograph_path"].tolist() + ugraph_paths = [ + os.path.basename(path).decode("utf-8").split("_")[-1] + for path in ugraph_paths + ] + else: + ugraph_paths = [] - ugraph_paths = [ - os.path.basename(path).decode("utf-8").split("_")[-1] - for path in ugraph_paths - ] return ugraph_paths @classmethod @@ -164,13 +164,13 @@ def get_orientations_cs(self, metadata_cs: np.recarray, return_pose=False): "alignments3D/pose" ] # orientations as rodriques vectors # convert to euler angles - euler = np.array( - [geom.rot2euler(geom.expmap(p)) for p in pose], - dtype=float, - ) - # euler = R.from_rotvec(pose).as_euler( - # "zyx", degrees=False - # ) # convert to euler angles + # euler = np.array( + # [geom.rot2euler(geom.expmap(p)) for p in pose], + # dtype=float, + # ) + euler = R.from_rotvec(pose).as_euler( + "ZYZ", degrees=False + ) # convert to euler angles if return_pose: return euler, pose else: @@ -205,7 +205,7 @@ def get_class2D_cs(self, metadata_cs: np.recarray): np.ndarray: 2D class. """ if "alignments2D/class" in metadata_cs.dtype.names: - class2d = metadata_cs["alignments2D/class"] + class2d = metadata_cs["alignments2D/class"].astype(int) else: class2d = None return class2d @@ -359,10 +359,16 @@ def get_orientations_star(self, metadata_star) -> np.ndarray: ) if not euler_phi: # if empty euler_phi = [np.nan] * num_particles + else: + euler_phi = [np.deg2rad(float(r)) for r in euler_phi] if not euler_theta: euler_theta = [np.nan] * num_particles + else: + euler_theta = [np.deg2rad(float(r)) for r in euler_theta] if not euler_psi: euler_psi = [np.nan] * num_particles + else: + euler_psi = [np.deg2rad(float(r)) for r in euler_psi] euler = np.stack([euler_phi, euler_theta, euler_psi], axis=1) return euler @@ -376,7 +382,12 @@ def get_class2D_star(self, metadata_star): Returns: class2d (np.ndarray): 2D class data. """ - class2d = metadata_star.column_as_list("particles", "_rlnClassNumber") + class2d = [ + int(r) + for r in metadata_star.column_as_list( + "particles", "_rlnClassNumber" + ) + ] if class2d: return np.array(class2d) else: @@ -1017,7 +1028,7 @@ def _extract_from_metadata( ugraph_filename = IO.get_ugraph_cs(m) uid = IO.get_uid_cs(m) tmp_results["uid"].extend(uid) - if ugraph_filename is None: + if not ugraph_filename: num_particles = len(uid) tmp_results["ugraph_filename"].extend( [np.nan] * num_particles @@ -1402,8 +1413,8 @@ def _extract_from_config( position = instance["position"] orientation = instance["orientation"] # rotation vector # convert to euler angles - euler = geom.rot2euler(geom.expmap(np.array(orientation))) - # euler = R.from_rotvec(orientation).as_euler("zyx") + # euler = geom.rot2euler(geom.expmap(np.array(orientation))) + euler = R.from_rotvec(orientation).as_euler("ZYZ") if return_pose: orientations_list.append(orientation) else: diff --git a/tests/integration/fixtures/analysis_test_outputs/alignment_star/particles_picked_pose_distribution.png b/tests/integration/fixtures/analysis_test_outputs/alignment_star/particles_picked_pose_distribution.png index 217b4a0..40e34b2 100644 Binary files a/tests/integration/fixtures/analysis_test_outputs/alignment_star/particles_picked_pose_distribution.png and b/tests/integration/fixtures/analysis_test_outputs/alignment_star/particles_picked_pose_distribution.png differ diff --git a/tests/integration/fixtures/analysis_test_outputs/alignment_star/plot_picked_pose_distribution/df_picked.csv b/tests/integration/fixtures/analysis_test_outputs/alignment_star/plot_picked_pose_distribution/df_picked.csv index f062728..e07a785 100644 --- a/tests/integration/fixtures/analysis_test_outputs/alignment_star/plot_picked_pose_distribution/df_picked.csv +++ b/tests/integration/fixtures/analysis_test_outputs/alignment_star/plot_picked_pose_distribution/df_picked.csv @@ -1,263 +1,263 @@ 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