From 8820ec6644a0522032741792863b52623d28c6ea Mon Sep 17 00:00:00 2001 From: mjoosten1 Date: Wed, 30 Oct 2024 12:23:45 +0100 Subject: [PATCH] updating .csv files for integration tests. Also updated plotting format for defocus scatter --- src/roodmus/analysis/plot_ctf.py | 4 +- .../df_picked.csv | 524 +++++++-------- .../plot_truth_pose_distribution/df_truth.csv | 600 +++++++++--------- .../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 +++++++++--------- .../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 +++++++++--------- .../plot_boundary_investigation/df_picked.csv | 538 ++++++++-------- .../plot_boundary_investigation/df_truth.csv | 600 +++++++++--------- .../picking_star/plot_overlap/df_overlap.csv | 80 +-- .../plot_precision/df_precision.csv | 2 +- 15 files changed, 3443 insertions(+), 3443 deletions(-) diff --git a/src/roodmus/analysis/plot_ctf.py b/src/roodmus/analysis/plot_ctf.py index a30a6db..3e522d7 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-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/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 e07a785..243ba79 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 @@ ,metadata_filename,ugraph_filename,position_x,position_y,euler_phi,euler_theta,euler_psi,ugraph_shape,defocusU,defocusV,class2D -0,tests/integration/fixtures/analysis_test_inputs/relion_subset/Extract/job013/particles.star,000000.mrc,3503.0,2772.0,-2.951633810329534,0.8871101926171462,2.829301065063373,"(4000, 4000)",15287.149414,15261.893555,1 -1,tests/integration/fixtures/analysis_test_inputs/relion_subset/Extract/job013/particles.star,000000.mrc,1105.0,2396.0,0.4140657514674891,0.4731530355357162,-1.4172424337373608,"(4000, 4000)",15287.149414,15261.893555,1 -2,tests/integration/fixtures/analysis_test_inputs/relion_subset/Extract/job013/particles.star,000000.mrc,1375.0,1903.0,2.3863471474156492,2.7675906733024465,0.9045458049517668,"(4000, 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a/tests/integration/fixtures/analysis_test_outputs/ctf_star/defocus_scatter/df_truth.csv b/tests/integration/fixtures/analysis_test_outputs/ctf_star/defocus_scatter/df_truth.csv index b72f60e..54e6965 100644 --- a/tests/integration/fixtures/analysis_test_outputs/ctf_star/defocus_scatter/df_truth.csv +++ b/tests/integration/fixtures/analysis_test_outputs/ctf_star/defocus_scatter/df_truth.csv @@ -1,301 +1,301 @@ ,ugraph_filename,ice_thickness,pdb_filename,position_x,position_y,position_z,euler_phi,euler_theta,euler_psi,defocus -0,000000.mrc,500.0,/mnt/parakeet_storage4/ConformationSampling/DESRES-Trajectory_sarscov2-11021571-all-glueCA/even_sampling_8334/conformation_000019.pdb,2034.7222900390625,328.1455383300781,103.19911193847656,-0.6081667393607689,2.0811144299635704,-1.7532485793976984,-15309.73434082482 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b/tests/integration/fixtures/analysis_test_outputs/frames_star/frame_distribution/df_picked.csv @@ -1,263 +1,263 @@ ,metadata_filename,ugraph_filename,position_x,position_y,euler_phi,euler_theta,euler_psi,ugraph_shape,defocusU,defocusV,class2D,TP,closest_dist,closest_particle,closest_pdb,closest_pdb_index -0,tests/integration/fixtures/analysis_test_inputs/relion_subset/Select/job009/particles.star,000000.mrc,1946.0,938.0,0.0,0.0,2.126303962269734,"(4000, 4000)",15287.149414,15261.893555,93,True,8.917601176375856,112,/mnt/parakeet_storage4/ConformationSampling/DESRES-Trajectory_sarscov2-11021571-all-glueCA/even_sampling_8334/conformation_003142.pdb,3142.0 -1,tests/integration/fixtures/analysis_test_inputs/relion_subset/Select/job009/particles.star,000000.mrc,3423.0,3717.0,0.0,0.0,0.6536824058995186,"(4000, 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a/tests/integration/fixtures/analysis_test_outputs/frames_star/frame_distribution/df_truth.csv b/tests/integration/fixtures/analysis_test_outputs/frames_star/frame_distribution/df_truth.csv index 7e31cbf..54e6965 100644 --- a/tests/integration/fixtures/analysis_test_outputs/frames_star/frame_distribution/df_truth.csv +++ b/tests/integration/fixtures/analysis_test_outputs/frames_star/frame_distribution/df_truth.csv @@ -1,301 +1,301 @@ ,ugraph_filename,ice_thickness,pdb_filename,position_x,position_y,position_z,euler_phi,euler_theta,euler_psi,defocus -0,000000.mrc,500.0,/mnt/parakeet_storage4/ConformationSampling/DESRES-Trajectory_sarscov2-11021571-all-glueCA/even_sampling_8334/conformation_000019.pdb,2034.7222900390625,328.1455383300781,103.19911193847656,-0.6081667393607689,2.0811144299635704,-1.7532485793976986,-15309.73434082482 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4000)",15287.149414,15261.893555,0 +266,integration/fixtures/analysis_test_inputs/relion_subset/Extract/job007/particles.star,000000.mrc,854.0,1029.0,,,0.0,"(4000, 4000)",15287.149414,15261.893555,0 +267,integration/fixtures/analysis_test_inputs/relion_subset/Extract/job007/particles.star,000000.mrc,1862.0,1771.0,,,0.0,"(4000, 4000)",15287.149414,15261.893555,0 +268,integration/fixtures/analysis_test_inputs/relion_subset/Extract/job007/particles.star,000000.mrc,1204.0,1708.0,,,0.0,"(4000, 4000)",15287.149414,15261.893555,0 diff --git a/tests/integration/fixtures/analysis_test_outputs/picking_star/label_truth/df_truth.csv b/tests/integration/fixtures/analysis_test_outputs/picking_star/label_truth/df_truth.csv index cd16775..54e6965 100644 --- a/tests/integration/fixtures/analysis_test_outputs/picking_star/label_truth/df_truth.csv +++ b/tests/integration/fixtures/analysis_test_outputs/picking_star/label_truth/df_truth.csv @@ -1,301 +1,301 @@ 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a/tests/integration/fixtures/analysis_test_outputs/picking_star/label_truth_and_picked/df_truth.csv +++ b/tests/integration/fixtures/analysis_test_outputs/picking_star/label_truth_and_picked/df_truth.csv @@ -1,301 +1,301 @@ ,ugraph_filename,ice_thickness,pdb_filename,position_x,position_y,position_z,euler_phi,euler_theta,euler_psi,defocus -0,000000.mrc,500.0,/mnt/parakeet_storage4/ConformationSampling/DESRES-Trajectory_sarscov2-11021571-all-glueCA/even_sampling_8334/conformation_000019.pdb,2034.7222900390625,328.1455383300781,103.19911193847656,-0.6081667393607689,2.0811144299635704,-1.7532485793976984,-15309.73434082482 -1,000000.mrc,500.0,/mnt/parakeet_storage4/ConformationSampling/DESRES-Trajectory_sarscov2-11021571-all-glueCA/even_sampling_8334/conformation_000040.pdb,3784.304931640625,444.0520324707031,248.13645935058594,2.8549282995307457,1.5779837583047915,-2.423345861471819,-15309.73434082482 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b/tests/integration/fixtures/analysis_test_outputs/picking_star/plot_overlap/df_overlap.csv index 505261d..6fbf67b 100644 --- a/tests/integration/fixtures/analysis_test_outputs/picking_star/plot_overlap/df_overlap.csv +++ b/tests/integration/fixtures/analysis_test_outputs/picking_star/plot_overlap/df_overlap.csv @@ -1,41 +1,41 @@ ,metadata_filename,ugraph_filename,defocus,radius,neighbours_truth,neighbours_picked -0,meta_files/particles.star,000000.mrc,-15309.734340824827,5.0,0.0,23.5 -1,meta_files/particles.star,000000.mrc,-15309.734340824827,10.0,0.0,63.5 -2,meta_files/particles.star,000000.mrc,-15309.734340824827,15.0,1.0,92.5 -3,meta_files/particles.star,000000.mrc,-15309.734340824827,20.0,2.0,112.0 -4,meta_files/particles.star,000000.mrc,-15309.734340824827,25.0,2.0,123.5 -5,meta_files/particles.star,000000.mrc,-15309.734340824827,30.0,3.0,132.5 -6,meta_files/particles.star,000000.mrc,-15309.734340824827,35.0,3.0,138.0 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+37,integration/fixtures/analysis_test_inputs/relion_subset/Extract/job007/particles.star,000000.mrc,-15309.734340824827,190.0,204.0,310.5 +38,integration/fixtures/analysis_test_inputs/relion_subset/Extract/job007/particles.star,000000.mrc,-15309.734340824827,195.0,217.0,326.0 +39,integration/fixtures/analysis_test_inputs/relion_subset/Extract/job007/particles.star,000000.mrc,-15309.734340824827,200.0,239.0,342.0 diff --git a/tests/integration/fixtures/analysis_test_outputs/picking_star/plot_precision/df_precision.csv b/tests/integration/fixtures/analysis_test_outputs/picking_star/plot_precision/df_precision.csv index 46f73da..dbd0ff1 100644 --- a/tests/integration/fixtures/analysis_test_outputs/picking_star/plot_precision/df_precision.csv +++ b/tests/integration/fixtures/analysis_test_outputs/picking_star/plot_precision/df_precision.csv @@ -1,2 +1,2 @@ ,metadata_filename,ugraph_filename,defocus,num_particles_picked,num_particles_truth,TP,FP,FN,precision,recall,multiplicity -0,/mnt/parakeet_storage4/roodmus/tests/integration/fixtures/analysis_test_inputs/relion_subset/Extract/job007/particles.star,000000.mrc,-15309.73434082482,269,300,269.0,0.0,0.0,1.0,1.0,1.1633333333333333 +0,integration/fixtures/analysis_test_inputs/relion_subset/Extract/job007/particles.star,000000.mrc,-15309.73434082482,269,300,269.0,0.0,0.0,1.0,1.0,1.1633333333333333