From abfbcaec8ae9442471dc453732033148b9ea295d Mon Sep 17 00:00:00 2001 From: mjoosten1 Date: Mon, 9 Sep 2024 14:13:22 +0200 Subject: [PATCH 01/21] updated startfile writing --- src/roodmus/analysis/utils.py | 1 + src/roodmus/simulation/write_starfile.py | 41 ++++++++++++++++-------- 2 files changed, 28 insertions(+), 14 deletions(-) diff --git a/src/roodmus/analysis/utils.py b/src/roodmus/analysis/utils.py index 5570051..fd8761f 100644 --- a/src/roodmus/analysis/utils.py +++ b/src/roodmus/analysis/utils.py @@ -1442,6 +1442,7 @@ def _extract_from_config( for instance in molecules["instances"]: position = instance["position"] orientation = instance["orientation"] # rotation vector + orientation = -np.array(orientation) # invert the orientation # convert to euler angles # euler = geom.rot2euler(geom.expmap(np.array(orientation))) euler = R.from_rotvec(orientation).as_euler("ZYZ") diff --git a/src/roodmus/simulation/write_starfile.py b/src/roodmus/simulation/write_starfile.py index 567834d..ae37345 100644 --- a/src/roodmus/simulation/write_starfile.py +++ b/src/roodmus/simulation/write_starfile.py @@ -392,8 +392,8 @@ def __init__( "_rlnImageName", "_rlnMicrographName", "_rlnOpticsGroup", - "_rlnCtfMaxResolution", - "_rlnCtfFigureOfMerit", + # "_rlnCtfMaxResolution", + # "_rlnCtfFigureOfMerit", "_rlnDefocusU", "_rlnDefocusV", "_rlnDefocusAngle", @@ -405,11 +405,10 @@ def __init__( "_rlnAngleTilt", "_rlnOriginXAngst", "_rlnOriginYAngst", - "_rlnNormCorrection", - "_rlnLogLikeliContribution", - "_rlnMaxValueProbDistribution", - "_rlnNrOfSignificantSamples", - "_rlnRandomSubset", + # "_rlnNormCorrection", + # "_rlnLogLikeliContribution", + # "_rlnMaxValueProbDistribution", + # "_rlnNrOfSignificantSamples", ] self.particles = self.cif_document.add_new_block("particles") self.loop = self.particles.init_loop(prefix="", tags=self.tags) @@ -431,6 +430,21 @@ def parse_df(self, df_particles): euler_phi, euler_psi, euler_theta, defocusU, defocusV, Class2D """ + # check if the columns defocusU and defocusV are present + # if the columns are not present, but defocus is present, + # make a new column for defocusU and defocusV and copy the + # values from defocus + if ( + "defocusU" not in df_particles.columns + and "defocus" in df_particles.columns + ): + df_particles["defocusU"] = df_particles["defocus"] + if ( + "defocusV" not in df_particles.columns + and "defocus" in df_particles.columns + ): + df_particles["defocusV"] = df_particles["defocus"] + progressbar = tqdm( total=len(df_particles), desc="Writing starfiles", @@ -463,8 +477,8 @@ def parse_df(self, df_particles): image_name, micrograph_filename, str(self.optics_group), - "0", # CTF max resolution not used - "0", # CTF figure of merit not used + # "0", # CTF max resolution not used + # "1", # CTF figure of merit not used str(row.get("defocusU", "0")), str(row.get("defocusV", "0")), "0", # defocus angle not used @@ -476,11 +490,10 @@ def parse_df(self, df_particles): str(np.rad2deg(row.get("euler_theta", "0"))), "0", # origin x not used "0", # origin y not used - "0", # norm correction not used - "0", # log likelihood contribution not used - "0", # max value prob distribution not used - "1", # nr of significant samples not used - "1", # random subset not used + # "0", # norm correction not used + # "0", # log likelihood contribution not used + # "0", # max value prob distribution not used + # "1", # nr of significant samples not used ] ) progressbar.update(1) From 6b84fc1b00443a3885475d4609bb73f88c32f8ca Mon Sep 17 00:00:00 2001 From: Joel Greer Date: Wed, 18 Sep 2024 09:21:58 +0000 Subject: [PATCH 02/21] Added len valueerror checking for list pdb files in simulation --- src/roodmus/simulation/run_parakeet.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/roodmus/simulation/run_parakeet.py b/src/roodmus/simulation/run_parakeet.py index 25314d0..e18994f 100644 --- a/src/roodmus/simulation/run_parakeet.py +++ b/src/roodmus/simulation/run_parakeet.py @@ -1000,6 +1000,14 @@ def get_pdb_files(pdb_dir: str) -> List[str]: elif file.endswith(".cif.gz"): # untested as to whether parakeet can unpack .cif.gz pdb_files.append(os.path.join(pdb_dir, file)) + + # ensure list is not empty to avoid zero divs in get_instances + if len(pdb_files) == 0: + raise ValueError( + "Found 0 atomic structure (pdb/cif/mmcif/cif.gz) files in" + " directory {}!".format(pdb_dir) + ) + return pdb_files From 5fe319b1600e35c264c0add21e6961614b3f7d9a Mon Sep 17 00:00:00 2001 From: Joel Greer Date: Wed, 18 Sep 2024 09:28:34 +0000 Subject: [PATCH 03/21] version bump --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 20d4692..0b71c9c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "roodmus" -version = "0.0.35" +version = "0.0.36" authors = [ { name="Joel Greer", email="joel.greer@stfc.ac.uk" }, { name="Maarten Joosten", email="m.j.joosten@tudelft.nl" }, From 92b5b90120bbd4c39e2cc9cbfbe0b51670382bfc Mon Sep 17 00:00:00 2001 From: mjoosten1 Date: Wed, 30 Oct 2024 10:12:39 +0100 Subject: [PATCH 04/21] adding (unused) option to gen ugraphs from yaml --- src/roodmus/simulation/run_parakeet.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/roodmus/simulation/run_parakeet.py b/src/roodmus/simulation/run_parakeet.py index 25314d0..5cb256a 100644 --- a/src/roodmus/simulation/run_parakeet.py +++ b/src/roodmus/simulation/run_parakeet.py @@ -118,6 +118,13 @@ def add_arguments( default=False, action="store_true", ) + run_parakeet_parser.add_argument( + "--from_yaml", + action="store_true", + help="use .yaml files in mrc dir to generate micrographs instead of \ + generating new ones", + required=False, + ) options_microscope_beam = run_parakeet_parser.add_argument_group( "microscope_beam" From fae9a09722d2ac62e57b54e78fe204becce6aace Mon Sep 17 00:00:00 2001 From: Joel Greer Date: Fri, 24 Jan 2025 21:27:54 +0000 Subject: [PATCH 05/21] Updates to allow truth pdb filenames beyond the conf_XXXX.pdb convention. For plots created by cmd line, these pdb filenames and their index value are saved to csv along with plots. Also updating analysis tests to use files with updated orientations code --- pyproject.toml | 2 +- src/roodmus/analysis/plot_classes.py | 18 +- src/roodmus/analysis/plot_ctf.py | 4 +- src/roodmus/analysis/plot_frames.py | 19 +- src/roodmus/analysis/plot_picking.py | 2 +- src/roodmus/analysis/utils.py | 92 ++- .../heterogeneity/het_ensemblecomparison.py | 3 +- .../particles_picked_pose_distribution.png | Bin 89255 -> 60191 bytes .../df_picked.csv | 524 +++++++-------- .../plot_truth_pose_distribution/df_truth.csv | 600 +++++++++--------- .../alignment_star/true_pose_distribution.png | Bin 101778 -> 66657 bytes .../ctf_star/ctf_scatter.png | Bin 287108 -> 81597 bytes .../ctf_star/defocus_scatter/df_picked.csv | 538 ++++++++-------- .../ctf_star/defocus_scatter/df_truth.csv | 600 +++++++++--------- .../frame_distribution/df_picked.csv | 524 +++++++-------- .../frame_distribution/df_truth.csv | 600 +++++++++--------- .../particles_frame_distribution.png | Bin 25585 -> 25557 bytes .../000000_particles_truth_and_picked.png | Bin 1963258 -> 1962974 bytes .../picking_star/000000_truth.png | Bin 1896154 -> 1894477 bytes .../picking_star/f1_score.png | Bin 25040 -> 25032 bytes .../picking_star/label_picked/df_picked.csv | 538 ++++++++-------- .../picking_star/label_truth/df_truth.csv | 600 +++++++++--------- .../label_truth_and_picked/df_picked.csv | 538 ++++++++-------- .../label_truth_and_picked/df_truth.csv | 600 +++++++++--------- .../picking_star/particles_boundary_x.png | Bin 16929 -> 16929 bytes .../picking_star/particles_boundary_y.png | Bin 17308 -> 17308 bytes .../picking_star/particles_boundary_z.png | Bin 16996 -> 16996 bytes .../plot_boundary_investigation/df_picked.csv | 538 ++++++++-------- .../plot_boundary_investigation/df_truth.csv | 600 +++++++++--------- .../plot_precision/df_precision.csv | 2 +- .../picking_star/precision.png | Bin 25786 -> 26260 bytes .../picking_star/precision_and_recall.png | Bin 13613 -> 13609 bytes .../picking_star/recall.png | Bin 24700 -> 25262 bytes 33 files changed, 3523 insertions(+), 3419 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 0b71c9c..da7d198 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "roodmus" -version = "0.0.36" +version = "0.0.37" authors = [ { name="Joel Greer", email="joel.greer@stfc.ac.uk" }, { name="Maarten Joosten", email="m.j.joosten@tudelft.nl" }, diff --git a/src/roodmus/analysis/plot_classes.py b/src/roodmus/analysis/plot_classes.py index 9b00eb7..e51f875 100644 --- a/src/roodmus/analysis/plot_classes.py +++ b/src/roodmus/analysis/plot_classes.py @@ -32,7 +32,11 @@ import seaborn as sns from scipy.ndimage import zoom -from roodmus.analysis.utils import load_data, plotDataFrame +from roodmus.analysis.utils import ( + load_data, + plotDataFrame, + convert_truth_idxs_to_df, +) def add_arguments(parser): @@ -136,8 +140,16 @@ def __init__( self.dpi = dpi self.pdf = pdf - def setup_plot_data(self, df_picked: pd.DataFrame): + def setup_plot_data( + self, + df_picked: pd.DataFrame, + unique_truth_pdb_idxs: list[str] = [], + ): self.plot_data = {"plot_classes": {"df_picked": df_picked}} + if unique_truth_pdb_idxs: + self.plot_data["frame_distribution"][ + "truth_pdb_idxs" + ] = convert_truth_idxs_to_df(unique_truth_pdb_idxs) def setup_plot_data_empty(self): self.plot_data = {"plot_classes": {"df_picked": None}} @@ -379,7 +391,7 @@ def main(args): print(f"meta_files in df: {df_picked['metadata_filename'].unique()}") # compute the precision for the picked particles - _, df_picked = analysis.compute_precision( + _, df_picked, unique_truth_pdb_idxs = analysis.compute_precision( df_picked, df_truth, verbose=args.verbose ) diff --git a/src/roodmus/analysis/plot_ctf.py b/src/roodmus/analysis/plot_ctf.py index a30a6db..7f45df6 100644 --- a/src/roodmus/analysis/plot_ctf.py +++ b/src/roodmus/analysis/plot_ctf.py @@ -386,7 +386,7 @@ def plot_defocus_scatter( # plot the results plt.rcParams["font.size"] = 24 - plt.style.use("seaborn-whitegrid") + plt.style.use("seaborn-v0_8-whitegrid") fig, ax = plt.subplots(1, 2, figsize=(16, 8), sharey=True) sns.scatterplot( x="defocus_truth", @@ -442,7 +442,7 @@ def plot_defocus_scatter( ), ) sm._A = [] - cbar = plt.colorbar(sm) + cbar = plt.colorbar(sm, ax=ax) cbar.set_label("Micrograph") fig.tight_layout() return fig, ax diff --git a/src/roodmus/analysis/plot_frames.py b/src/roodmus/analysis/plot_frames.py index 6917fbb..95e4650 100644 --- a/src/roodmus/analysis/plot_frames.py +++ b/src/roodmus/analysis/plot_frames.py @@ -29,7 +29,11 @@ import pandas as pd import seaborn as sns -from roodmus.analysis.utils import load_data, plotDataFrame +from roodmus.analysis.utils import ( + load_data, + plotDataFrame, + convert_truth_idxs_to_df, +) def add_arguments(parser): @@ -118,10 +122,15 @@ def setup_plot_data( self, df_truth: pd.DataFrame, df_picked: pd.DataFrame, + unique_truth_pdb_idxs: list[str] = [], ): self.plot_data = {"frame_distribution": {}} self.plot_data["frame_distribution"]["df_truth"] = df_truth self.plot_data["frame_distribution"]["df_picked"] = df_picked + if unique_truth_pdb_idxs: + self.plot_data["frame_distribution"][ + "truth_pdb_idxs" + ] = convert_truth_idxs_to_df(unique_truth_pdb_idxs) def setup_plot_data_empty( self, @@ -279,7 +288,7 @@ def main(args): ) # data frame containing the ground-truth particles # compute the precision for the picked particles - _, df_picked = analysis.compute_precision( + _, df_picked, unique_truth_pdb_idxs = analysis.compute_precision( df_picked, df_truth, verbose=args.verbose ) @@ -290,7 +299,11 @@ def main(args): dpi=args.dpi, pdf=args.pdf, ) - frame_distribution.setup_plot_data(df_truth, df_picked) + frame_distribution.setup_plot_data( + df_truth, + df_picked, + unique_truth_pdb_idxs=unique_truth_pdb_idxs, + ) frame_distribution.make_and_save_plots(overwrite_data=True) diff --git a/src/roodmus/analysis/plot_picking.py b/src/roodmus/analysis/plot_picking.py index 937c932..731c622 100644 --- a/src/roodmus/analysis/plot_picking.py +++ b/src/roodmus/analysis/plot_picking.py @@ -2630,7 +2630,7 @@ def main(args): if plot_type == "precision": # first need to compute the precision statistics - df_precision, _ = analysis.compute_precision( + df_precision, _, _ = analysis.compute_precision( df_picked, df_truth, verbose=args.verbose ) diff --git a/src/roodmus/analysis/utils.py b/src/roodmus/analysis/utils.py index fd8761f..fb8511a 100644 --- a/src/roodmus/analysis/utils.py +++ b/src/roodmus/analysis/utils.py @@ -518,6 +518,72 @@ def rot2euler(self, r): return alpha, beta, gamma +def get_closest_pdb_index( + closest_pdbs: pd.core.series.Series, +) -> Tuple[pd.core.series.Series, List[str]]: + """Get the index of the truth particle which is closest to the given + picked particle. + + Args: + closest_pdbs (pandas.core.series.Series): picked particle + column with the closest + + Raises: + ValueError: Try/except catches truth conformation filenames not + of format filename_XXX.pdb + + Returns: + Tuple[List[int], List[str]]: the indices which map each picked + particle to the closest truth particle and the sorted list of truth + particle pdb filenames if we needed to create a list of indices. + + """ + # empty list if we don't need to create indices for each truth particle + # pdb + unique_pdbs = [] + + try: + closest_pdb_index = closest_pdbs.apply( + lambda x: int(os.path.basename(x).split("_")[-1].split(".")[0]) + ) + # ValueError: invalid literal for int() with base 10: '6ttf' + except ValueError: + # find all pdb filenames and sort into a list + unique_pdbs = sorted(np.unique(closest_pdbs).tolist()) + # iterate through closest_pdb filenames and grab the index + # from the sorted list of pdb filenames for each + closest_pdb_index = pd.Series( + int(unique_pdbs.index(closest_pdb)) for closest_pdb in closest_pdbs + ) + + return closest_pdb_index, unique_pdbs + + +def convert_truth_idxs_to_df(truth_idxs: List[str]) -> pd.DataFrame: + """Convert unique_truth_pdb_idxs to pd.DataFrame to allow it to be + saved as csv by default along with any plots made using the indexes. + + Args: + truth_idxs (List[str]): sorted list of truth particle pdb filenames + + Returns: + pd.DataFrame: dataframe allowing truth_idxs to be saved to csv in + plotDataFrame class along with the dataframes used to create plots. + Allows easy interpretation of plots from indices. + """ + if len(truth_idxs) < 1: + raise ValueError( + "Truth particles have not been assigned indices and must" + " therefore already have suitable pdb filename formats." + " No need to call this function!" + ) + idxs = [str(x) for x in list(range(0, len(truth_idxs), 1))] + truth_pdb_idxs = {} + truth_pdb_idxs["truth_particle_filename"] = truth_idxs + truth_pdb_idxs["truth_particle_index"] = idxs + return pd.DataFrame(truth_pdb_idxs) + + class load_data(object): def __init__( self, @@ -1971,8 +2037,13 @@ def compute_precision( calculation. Defaults to False. Returns: - pandas.DataFrame: a data frame containing the precision, recall - and multiplicity for each micrograph. + Tuple[pandas.DataFrame, pandas.DataFrame, List[str]]: a data frame + containing the precision, recall and multiplicity for each + micrograph. Followed by an updated version of results_picking with + new fields relating the picked particle and closest truth particle + as well as a alphanumeric sorted list of truth pdb filenames and + so that results_picking["losest_pdb_index"] indices can be mapped + to the corresponding truth pdb filename. """ # define results data frame @@ -2080,7 +2151,9 @@ def compute_precision( 0 # the number of false positives in the current micrograph ) for particle in range(len(pos_picked_in_ugraph)): - TP += float(np.any(sdm[particle] < self.particle_diameter / 2)) + TP += float( + np.any(sdm[particle] <= self.particle_diameter / 2) + ) FP += float(np.all(sdm[particle] > self.particle_diameter / 2)) TP_all.append( @@ -2154,9 +2227,10 @@ def compute_precision( results_picking["closest_dist"] = closest_dist_all results_picking["closest_particle"] = closest_particle_all results_picking["closest_pdb"] = closest_pdb_all - results_picking["closest_pdb_index"] = results_picking[ - "closest_pdb" - ].apply(lambda x: int(x.split("_")[-1].split(".")[0])) + ( + results_picking["closest_pdb_index"], + unique_pdbs, + ) = get_closest_pdb_index(results_picking["closest_pdb"]) # set the closest_pdb_index to np.nan if the particle is not # closer to a truth particle thatn the particle diameter results_picking.loc[ @@ -2165,7 +2239,11 @@ def compute_precision( ] = np.nan # convert the results data frame to a pandas data frame - return pd.DataFrame(results_precision), results_picking + return ( + pd.DataFrame(results_precision), + results_picking, + unique_pdbs, + ) def compute_overlap( self, diff --git a/src/roodmus/heterogeneity/het_ensemblecomparison.py b/src/roodmus/heterogeneity/het_ensemblecomparison.py index 7052efb..5df1273 100644 --- a/src/roodmus/heterogeneity/het_ensemblecomparison.py +++ b/src/roodmus/heterogeneity/het_ensemblecomparison.py @@ -760,7 +760,8 @@ def main(args): ) # creates the class df_picked = pd.DataFrame(analysis.results_picking) df_truth = pd.DataFrame(analysis.results_truth) - _, df_picked = analysis.compute_precision( + # TODO update to _, df_picked, truth_idx if ever required + _, df_picked, _ = analysis.compute_precision( df_picked, df_truth, verbose=args.verbose, diff --git 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