scipion-em-xmipp 23.7.0.0__py3-none-any.whl → 23.11.0.0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {scipion_em_xmipp-23.7.0.0.dist-info → scipion_em_xmipp-23.11.0.0.dist-info}/METADATA +4 -4
- {scipion_em_xmipp-23.7.0.0.dist-info → scipion_em_xmipp-23.11.0.0.dist-info}/RECORD +50 -61
- {scipion_em_xmipp-23.7.0.0.dist-info → scipion_em_xmipp-23.11.0.0.dist-info}/WHEEL +1 -1
- xmipp3/__init__.py +10 -7
- xmipp3/bibtex.py +38 -0
- xmipp3/convert/io_coordinates.py +2 -1
- xmipp3/protocols/__init__.py +2 -7
- xmipp3/protocols/protocol_align_volume.py +1 -1
- xmipp3/protocols/protocol_analyze_local_ctf.py +2 -0
- xmipp3/protocols/protocol_consensus_classes.py +0 -13
- xmipp3/protocols/protocol_consensus_local_ctf.py +2 -1
- xmipp3/protocols/protocol_convert_pdb.py +20 -12
- xmipp3/protocols/protocol_create_gallery.py +1 -1
- xmipp3/protocols/protocol_ctf_consensus.py +3 -4
- xmipp3/protocols/protocol_deep_center_assignment.py +261 -0
- xmipp3/protocols/protocol_deep_micrograph_screen.py +1 -2
- xmipp3/protocols/protocol_extract_particles.py +78 -15
- xmipp3/protocols/protocol_extract_particles_movies.py +3 -7
- xmipp3/protocols/protocol_flexalign.py +2 -2
- xmipp3/protocols/protocol_local_ctf.py +2 -0
- xmipp3/protocols/protocol_movie_dose_analysis.py +1 -1
- xmipp3/protocols/protocol_movie_gain.py +2 -22
- xmipp3/protocols/protocol_particle_pick_automatic.py +53 -39
- xmipp3/protocols/protocol_particle_pick_consensus.py +1 -6
- xmipp3/protocols/protocol_preprocess/protocol_crop_resize.py +1 -1
- xmipp3/protocols/protocol_preprocess/protocol_filter.py +4 -4
- xmipp3/protocols/protocol_preprocess/protocol_movie_resize.py +7 -5
- xmipp3/protocols/protocol_preprocess/protocol_preprocess.py +3 -2
- xmipp3/protocols/protocol_preprocess_micrographs.py +30 -29
- xmipp3/protocols/protocol_resolution_deepres.py +1 -1
- xmipp3/protocols/protocol_resolution_directional.py +1 -1
- xmipp3/protocols/protocol_resolution_monogenic_signal.py +1 -1
- xmipp3/protocols/protocol_screen_deepConsensus.py +4 -3
- xmipp3/protocols/protocol_subtract_projection.py +3 -2
- xmipp3/protocols/protocol_tilt_analysis.py +3 -19
- xmipp3/protocols/protocol_trigger_data.py +5 -21
- xmipp3/protocols/protocol_validate_fscq.py +1 -1
- xmipp3/protocols/protocol_volume_consensus.py +1 -0
- xmipp3/protocols/protocol_volume_local_adjust.py +119 -0
- xmipp3/protocols/protocol_volume_local_sharpening.py +1 -1
- xmipp3/protocols.conf +1 -3
- xmipp3/tests/test_protocol_deep_center_assignment.py +132 -0
- xmipp3/tests/test_protocols_mixed_movies.py +0 -21
- xmipp3/tests/test_protocols_xmipp_3d.py +60 -0
- xmipp3/tests/test_protocols_xmipp_mics.py +12 -12
- xmipp3/viewers/viewer.py +2 -2
- xmipp3/viewers/viewer_resolution_directional.py +3 -3
- xmipp3/protocols/protocol_classification_gpuCorr.py +0 -821
- xmipp3/protocols/protocol_classification_gpuCorr_full.py +0 -1014
- xmipp3/protocols/protocol_classification_gpuCorr_semi.py +0 -462
- xmipp3/protocols/protocol_deep_center.py +0 -174
- xmipp3/protocols/protocol_deep_center_predict.py +0 -158
- xmipp3/protocols/protocol_deep_global_assignment.py +0 -176
- xmipp3/protocols/protocol_deep_global_assignment_predict.py +0 -152
- xmipp3/tests/test_protocol_deep_center.py +0 -109
- xmipp3/tests/test_protocol_deep_center_predict.py +0 -95
- xmipp3/tests/test_protocol_deep_global_assignment.py +0 -109
- xmipp3/tests/test_protocol_deep_global_assignment_predict.py +0 -94
- xmipp3/tests/test_protocols_gpuCorr_classifier.py +0 -141
- xmipp3/tests/test_protocols_gpuCorr_fullStreaming.py +0 -172
- xmipp3/tests/test_protocols_gpuCorr_semiStreaming.py +0 -68
- {scipion_em_xmipp-23.7.0.0.dist-info → scipion_em_xmipp-23.11.0.0.dist-info}/LICENSE +0 -0
- {scipion_em_xmipp-23.7.0.0.dist-info → scipion_em_xmipp-23.11.0.0.dist-info}/entry_points.txt +0 -0
- {scipion_em_xmipp-23.7.0.0.dist-info → scipion_em_xmipp-23.11.0.0.dist-info}/top_level.txt +0 -0
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Metadata-Version: 2.1
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Name: scipion-em-xmipp
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Version: 23.
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Version: 23.11.0.0
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Summary: Plugin to use Xmipp programs within the Scipion framework (see https://scipion-em.github.io/docs/).
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Home-page: https://github.com/i2pc/scipion-em-xmipp
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Author: I2PC
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License: UNKNOWN
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Keywords: scipion cryoem imageprocessing scipion-3.0
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Platform: UNKNOWN
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Requires-Dist: scipion-pyworkflow
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Requires-Dist: scikit-learn
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Requires-Dist: scipion-pyworkflow >=3.0.31
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Requires-Dist: scikit-learn ==0.22
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Requires-Dist: scipion-em
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Requires-Dist: scipy
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Requires-Dist: scipy <=1.10.0
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Requires-Dist: peppercorn
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Requires-Dist: plotter
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xmipp3/__init__.py,sha256=
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xmipp3/__init__.py,sha256=QuKgvzbrckW-olA05xkWEbz5L9rMOvBFbTj3Nmt2hcg,13311
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xmipp3/base.py,sha256=pFu7FZjm4WeqWbLZJwbmGH3-2YixAIpKyWMFvVrsBYc,21220
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xmipp3/bibtex.py,sha256=
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xmipp3/bibtex.py,sha256=YZjuuB_9RC4QOOy5r86cRX3ze2EWz43iGzIDQvtu5HQ,28310
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xmipp3/constants.py,sha256=ND8PUJyUIP3IS3kbq0tZqk77Yq0c4WotRUj_r2gEDxo,3833
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xmipp3/programs.py,sha256=yrMD0EHEq5j_ODCeINbaCp4CEqSgkmioan1O1mAgPY0,11968
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xmipp3/protocols.conf,sha256
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xmipp3/protocols.conf,sha256=oyp24nsLnr5TqjLVgPIfJjEwD9QlQ1MCzwuUAj_mlJ0,12386
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xmipp3/utils.py,sha256=JKuEdR40rn6pdm0puwsgzItbNnrFL4sa7pBymVtRzLM,9125
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xmipp3/wizards.py,sha256=kS2ctLuy46m-8XPWrd2705V9Gxbhf4UBa4vKJ8eqius,20343
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xmipp3/xmipp_logo.png,sha256=ggrFNUy5UEBjvKfNvu0T14Kzolnhc-ij9AQ734R27MY,84496
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xmipp3/convert/__init__.py,sha256=y231wRpfDySMgyjLi6xYuO3hTG1NZBNnMRT7dNnYqu8,1211
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xmipp3/convert/convert.py,sha256=89Kay47zY8dguxUrxfrSUkCb__9-qe96h_tQZdzctWc,62027
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xmipp3/convert/dataimport.py,sha256=ssmMLKU1qXDuqjStNJv-zfYNJAJ-0k7EzNyF4jf91IU,13292
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xmipp3/convert/io_coordinates.py,sha256=
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xmipp3/protocols/__init__.py,sha256=
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xmipp3/protocols/protocol_align_volume.py,sha256=
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xmipp3/convert/io_coordinates.py,sha256=ZUKEbL7DjJ0jDVJzs2Nnc-sX7QYuAyGSponhP6WYMDI,1963
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xmipp3/protocols/__init__.py,sha256=0O75OJ2F3-ud9FUkMEFnO2M4B8D1F3TVFVO0fXbTwYQ,8554
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xmipp3/protocols/protocol_align_volume.py,sha256=uxFtsb9cB0tz9QkyXvR3pK5457x9sq9F-qyeuOeA2go,19070
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xmipp3/protocols/protocol_align_volume_and_particles.py,sha256=g5dpZfq_iggeTFt2-3iGvc8zFQY_5EaiBg0gycEKPLw,10735
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xmipp3/protocols/protocol_analyze_local_ctf.py,sha256=
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xmipp3/protocols/protocol_analyze_local_ctf.py,sha256=O1_xWXuKDRGvhhd-BQ1DRMKti_KDqNN_kALzUhvN3DQ,7446
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xmipp3/protocols/protocol_angular_graph_consistency.py,sha256=CjRg1dkOUC8R9EaKKUyypjPSTmPetCkAUQE1Q184gS0,30302
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xmipp3/protocols/protocol_angular_resolution_alignment.py,sha256=EsKm1PfGkkpnzoKuhZqM-e1_99_XVtIBOIGhlgg45qM,8521
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xmipp3/protocols/protocol_apply_alignment.py,sha256=TL89xGiYtPN5mlEhU4R-6yLEzjxIyx2TStiTyXdkvKw,5958
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xmipp3/protocols/protocol_cl2d.py,sha256=Ksik8xTx2m0DHKDiemOz2q_lhNFOrar6OXMxVrY6a08,27226
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xmipp3/protocols/protocol_cl2d_align.py,sha256=RF_WVqNMnLGXALW5LyIQ43JmoysSyYcrV5vOsnef0oY,8279
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xmipp3/protocols/protocol_classes_2d_mapping.py,sha256=oq6me8X4v4qFJt-GtJ4S1y64qkPCmUVWHkfMgK8XCcA,18032
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xmipp3/protocols/protocol_classification_gpuCorr.py,sha256=oiyTNfVp5GNgQD8hJsUl93N_jiEEvTdWAPhIYWBNKhE,37013
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xmipp3/protocols/protocol_classification_gpuCorr_full.py,sha256=cnRykHISyHmUXLKWLZLBr6rXP5RZQ01loj7PsdWKp0A,40366
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xmipp3/protocols/protocol_classification_gpuCorr_semi.py,sha256=7_i1GX6Ty5upG_deW_C2CgD0MOd_3ZdLxgOC8oxXRuA,18244
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xmipp3/protocols/protocol_compare_angles.py,sha256=NIoQjym4aH3BsMJ7RaMmyswEl9gHkxMnnkQQJdAQaCw,8034
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xmipp3/protocols/protocol_consensus_classes.py,sha256=En9qEsEpkRqXE0BUOHvJI8b6VTrsZfpgd2x2GTj32eU,24604
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xmipp3/viewers/viewer_resolution_monogenic_signal.py,sha256=GCrWKLb9IFVcGY8zKzCNnXWy15T_jPPhM2uZjJ0un8c,11088
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209
198
|
xmipp3/viewers/viewer_solid_angles.py,sha256=S2QANz-8VdoK_8kKTYtkhI6SkPQyRuiPkMaz2bQJCIY,3970
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@@ -218,9 +207,9 @@ xmipp3/viewers/viewer_volume_consensus.py,sha256=S7YViiZ9w5xAGhfyj1RnDypVWsQ7PKh
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xmipp3/viewers/viewer_volume_deform_zernike3d.py,sha256=BOeI7go5w2RRwGjV9kPm2U76tVJRaHww1Pl0zUCXQRw,8903
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xmipp3/viewers/viewer_volume_strain.py,sha256=4LQUrceVMB6OaAfTpFXdn3vGv-sXQzUIPDEPELYfasY,2378
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220
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xmipp3/viewers/viewer_volume_subtraction.py,sha256=3RbwJQIaCcdzldrFODLgWlFbCips1450RDVzngLRRoU,5121
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-
scipion_em_xmipp-23.
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scipion_em_xmipp-23.
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scipion_em_xmipp-23.
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scipion_em_xmipp-23.
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+
scipion_em_xmipp-23.11.0.0.dist-info/LICENSE,sha256=jOtLnuWt7d5Hsx6XXB2QxzrSe2sWWh3NgMfFRetluQM,35147
|
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211
|
+
scipion_em_xmipp-23.11.0.0.dist-info/METADATA,sha256=IULZhDq6q8pFJVatS-j-3hu2eKIPhGyOhB1B4jk7PSg,1622
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+
scipion_em_xmipp-23.11.0.0.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
|
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+
scipion_em_xmipp-23.11.0.0.dist-info/entry_points.txt,sha256=uAfbaIdLcZ7JWL0tWzQVwsVEyyOZb1WcBX4YZMqRrIk,37
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|
+
scipion_em_xmipp-23.11.0.0.dist-info/top_level.txt,sha256=qnLFoZzwKticb33xgeSAJv3P7nD2nHMTFKYzxAorOOQ,7
|
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215
|
+
scipion_em_xmipp-23.11.0.0.dist-info/RECORD,,
|
xmipp3/__init__.py
CHANGED
|
@@ -37,12 +37,15 @@ import pyworkflow.utils as pwutils
|
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37
37
|
from .base import *
|
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38
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from .constants import XMIPP_HOME, XMIPP_URL, XMIPP_DLTK_NAME
|
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40
|
-
|
|
40
|
+
type_of_version = 'release' #'devel'
|
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+
_logo = "xmipp_logo" + ("" if type_of_version == 'release' else '_devel') + '.png'
|
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|
+
|
|
41
43
|
_references = ['delaRosaTrevin2013', 'Sorzano2013', 'Strelak2021']
|
|
42
|
-
_currentBinVersion = '3.23.
|
|
44
|
+
_currentBinVersion = '3.23.11.0'
|
|
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|
__version__ = _currentBinVersion[2:] + ".0" # Set this to ".0" on each xmipp binary release, otherwise increase it --> ".1", ".2", ...
|
|
44
46
|
|
|
45
|
-
|
|
47
|
+
# Requirement version variables
|
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|
+
NVIDIA_DRIVERS_MINIMUM_VERSION = 450
|
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46
49
|
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|
47
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|
class Plugin(pwem.Plugin):
|
|
48
51
|
_homeVar = XMIPP_HOME
|
|
@@ -209,12 +212,12 @@ def installDeepLearningToolkit(plugin, env):
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env=plugin.getEnviron(),
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stdout=subprocess.PIPE
|
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|
).stdout.read().decode('utf-8').split(".")[0]
|
|
212
|
-
if int(nvidiaDriverVer) <
|
|
215
|
+
if int(nvidiaDriverVer) < NVIDIA_DRIVERS_MINIMUM_VERSION:
|
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216
|
preMsgs.append("Incompatible driver %s" % nvidiaDriverVer)
|
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214
|
-
cudaMsgs.append("Your NVIDIA drivers are too old (<
|
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|
+
cudaMsgs.append(f"Your NVIDIA drivers are too old (<{NVIDIA_DRIVERS_MINIMUM_VERSION}). "
|
|
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|
"Tensorflow was installed without GPU support. "
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"Just CPU computations enabled (slow computations)."
|
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|
-
"To enable CUDA (drivers>
|
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|
+
f"To enable CUDA (drivers>{NVIDIA_DRIVERS_MINIMUM_VERSION} needed), "
|
|
218
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|
"set CUDA=True in 'scipion.conf' file")
|
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|
nvidiaDriverVer = None
|
|
220
223
|
except (ValueError, TypeError):
|
|
@@ -239,7 +242,7 @@ def installDeepLearningToolkit(plugin, env):
|
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|
cmdsInstall = list(CondaEnvManager.yieldInstallAllCmds(useGpu=useGpu))
|
|
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|
|
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|
now = datetime.now()
|
|
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|
-
installDLvars = {'modelsUrl': "
|
|
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|
+
installDLvars = {'modelsUrl': "https://scipion.cnb.csic.es/downloads/scipion/software/em",
|
|
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|
'syncBin': plugin.getHome('bin/xmipp_sync_data'),
|
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|
'modelsDir': plugin.getHome('models'),
|
|
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|
'modelsPrefix': "models_UPDATED_on",
|
xmipp3/bibtex.py
CHANGED
|
@@ -620,5 +620,43 @@ DOI = {https://doi.org/10.3390/molecules26206224}
|
|
|
620
620
|
}
|
|
621
621
|
|
|
622
622
|
|
|
623
|
+
@article{Fernandez-Gimenez2023a,
|
|
624
|
+
title = {A new algorithm for particle weighted subtraction to eliminate signals from unwanted components in Single Particle Analysis},
|
|
625
|
+
journal = {Journal of Structural Biology},
|
|
626
|
+
volume = {215},
|
|
627
|
+
number = {4},
|
|
628
|
+
year = {2023},
|
|
629
|
+
issn = {1047-8477},
|
|
630
|
+
doi = {https://doi.org/10.1016/j.jsb.2023.108024},
|
|
631
|
+
url = {https://www.sciencedirect.com/science/article/pii/S1047847723000874},
|
|
632
|
+
author = {E. Fernández-Giménez, M. Martínez, R. Marabini, D. Strelak, R. Sánchez-García, J.M. Carazo and C.O.S. Sorzano},
|
|
633
|
+
}
|
|
634
|
+
|
|
635
|
+
@article{Fernandez-Gimenez2023b,
|
|
636
|
+
title = {Local defocus estimation in Single Particle Analysis in Cryo-Electron Microscopy},
|
|
637
|
+
journal = {Journal of Structural Biology},
|
|
638
|
+
volume = {215},
|
|
639
|
+
number = {4},
|
|
640
|
+
year = {2023},
|
|
641
|
+
issn = {1047-8477},
|
|
642
|
+
doi = {https://doi.org/10.1016/j.jsb.2023.108030},
|
|
643
|
+
url = {https://www.sciencedirect.com/science/article/pii/S104784772300093X},
|
|
644
|
+
author = {E. Fernández-Giménez, J.M. Carazo and C.O.S. Sorzano},
|
|
645
|
+
|
|
646
|
+
|
|
647
|
+
@Article{Strelak2023performance,
|
|
648
|
+
AUTHOR = {Střelák, David and Marchán, Daniel and Carazo, José María and S. Sorzano, Carlos O.},
|
|
649
|
+
TITLE = {Performance and Quality Comparison of Movie Alignment Software for Cryogenic Electron Microscopy},
|
|
650
|
+
JOURNAL = {Micromachines},
|
|
651
|
+
VOLUME = {14},
|
|
652
|
+
YEAR = {2023},
|
|
653
|
+
NUMBER = {10},
|
|
654
|
+
ARTICLE-NUMBER = {1835},
|
|
655
|
+
URL = {https://www.mdpi.com/2072-666X/14/10/1835},
|
|
656
|
+
ISSN = {2072-666X},
|
|
657
|
+
DOI = {https://doi.org/10.3390/mi14101835}
|
|
658
|
+
|
|
659
|
+
}
|
|
660
|
+
|
|
623
661
|
"""
|
|
624
662
|
|
xmipp3/convert/io_coordinates.py
CHANGED
|
@@ -17,9 +17,10 @@ def readSetOfCoordsFromPosFnames(posDir, setOfInputCoords, sqliteOutName,
|
|
|
17
17
|
"""
|
|
18
18
|
|
|
19
19
|
inputMics = setOfInputCoords.getMicrographs()
|
|
20
|
+
inputMicsPointer = setOfInputCoords.getMicrographs(asPointer=True)
|
|
20
21
|
cleanPath(sqliteOutName)
|
|
21
22
|
setOfOutputCoordinates= SetOfCoordinates(filename= sqliteOutName)
|
|
22
|
-
setOfOutputCoordinates.setMicrographs(
|
|
23
|
+
setOfOutputCoordinates.setMicrographs(inputMicsPointer)
|
|
23
24
|
setOfOutputCoordinates.setBoxSize(setOfInputCoords.getBoxSize())
|
|
24
25
|
readSetOfCoordinates(posDir, micSet=inputMics,
|
|
25
26
|
coordSet=setOfOutputCoordinates,
|
xmipp3/protocols/__init__.py
CHANGED
|
@@ -40,9 +40,6 @@ from .protocol_break_symmetry import XmippProtAngBreakSymmetry
|
|
|
40
40
|
from .protocol_cl2d_align import XmippProtCL2DAlign
|
|
41
41
|
from .protocol_cl2d import XmippProtCL2D
|
|
42
42
|
#from .protocol_classify_kmeans2d import XmippProtKmeansClassif2D
|
|
43
|
-
from .protocol_classification_gpuCorr import XmippProtGpuCrrCL2D
|
|
44
|
-
from .protocol_classification_gpuCorr_semi import XmippProtStrGpuCrrSimple
|
|
45
|
-
from .protocol_classification_gpuCorr_full import XmippProtStrGpuCrrCL2D
|
|
46
43
|
from .protocol_ctf_defocus_group import XmippProtCTFDefocusGroup
|
|
47
44
|
from .protocol_compare_reprojections import XmippProtCompareReprojections
|
|
48
45
|
from .protocol_compare_angles import XmippProtCompareAngles
|
|
@@ -136,9 +133,7 @@ from .protocol_structure_map import XmippProtStructureMap
|
|
|
136
133
|
from .protocol_apply_zernike3d import XmippApplyZernike3D
|
|
137
134
|
from .protocol_volume_adjust_sub import XmippProtVolAdjust, XmippProtVolSubtraction
|
|
138
135
|
from .protocol_volume_consensus import XmippProtVolConsensus
|
|
136
|
+
from .protocol_volume_local_adjust import XmippProtLocalVolAdj
|
|
139
137
|
from .protocol_classes_2d_mapping import XmippProtCL2DMap
|
|
140
138
|
from .protocol_deep_hand import XmippProtDeepHand
|
|
141
|
-
from .
|
|
142
|
-
from .protocol_deep_center_predict import XmippProtDeepCenterPredict
|
|
143
|
-
from .protocol_deep_global_assignment import XmippProtDeepGlobalAssignment
|
|
144
|
-
from .protocol_deep_global_assignment_predict import XmippProtDeepGlobalAssignmentPredict
|
|
139
|
+
from .protocol_deep_center_assignment import XmippProtDeepCenter, XmippProtDeepGlobalAssignment
|
|
@@ -34,6 +34,8 @@ from pwem.protocols import ProtAnalysis3D
|
|
|
34
34
|
import pwem.emlib.metadata as md
|
|
35
35
|
from xmipp3.convert import readSetOfMicrographs, writeSetOfMicrographs
|
|
36
36
|
|
|
37
|
+
CITE ='Fernandez-Gimenez2023b'
|
|
38
|
+
|
|
37
39
|
|
|
38
40
|
class XmippProtAnalyzeLocalCTF(ProtAnalysis3D):
|
|
39
41
|
"""Assigns to each micrograph a coefficient (R2) which evaluates the result of the
|
|
@@ -164,18 +164,6 @@ class XmippProtConsensusClasses(ProtClassify3D):
|
|
|
164
164
|
self._writeElbows(elbows)
|
|
165
165
|
|
|
166
166
|
# --------------------------- INFO functions -------------------------------
|
|
167
|
-
"""
|
|
168
|
-
def _validate(self):
|
|
169
|
-
errors = []
|
|
170
|
-
|
|
171
|
-
# Ensure that all classifications are made of the same images
|
|
172
|
-
items = self._getInputImages(0)
|
|
173
|
-
for i in range(1, len(self.inputClassifications)):
|
|
174
|
-
if self._getInputImages(i) != items:
|
|
175
|
-
errors.append(f'Classification {i} has been done with different images')
|
|
176
|
-
|
|
177
|
-
return errors
|
|
178
|
-
"""
|
|
179
167
|
|
|
180
168
|
# --------------------------- UTILS functions ------------------------------
|
|
181
169
|
def _getInputClassificationCount(self) -> int:
|
|
@@ -479,7 +467,6 @@ class XmippProtConsensusClasses(ProtClassify3D):
|
|
|
479
467
|
mu2 = np.mean(d2)
|
|
480
468
|
sigma1 = np.std(d1, ddof=1)
|
|
481
469
|
sigma2 = np.std(d2, ddof=1)
|
|
482
|
-
#sigma = (len(d1)*sigma1 + len(d2)*sigma2) / (len(d1) + len(d2)) # Weighted average
|
|
483
470
|
|
|
484
471
|
# Compute the log likelihood
|
|
485
472
|
logLikelihoods1 = scipy.stats.norm.logpdf(d1, mu1, sigma1)
|
|
@@ -40,11 +40,12 @@ from xmipp3.convert import setXmippAttribute
|
|
|
40
40
|
from pyworkflow import BETA, UPDATED, NEW, PROD
|
|
41
41
|
|
|
42
42
|
OUTPUTNAME = "outputParticles"
|
|
43
|
+
CITE ='Fernandez-Gimenez2023b'
|
|
43
44
|
|
|
44
45
|
class XmippProtConsensusLocalCTF(ProtAnalysis3D):
|
|
45
46
|
"""This protocol compares the estimations of local defocus computed by different protocols for a set of particles"""
|
|
46
47
|
_label = 'consensus local defocus'
|
|
47
|
-
_devStatus =
|
|
48
|
+
_devStatus = PROD
|
|
48
49
|
|
|
49
50
|
_lastUpdateVersion = VERSION_2_0
|
|
50
51
|
_possibleOutputs = {OUTPUTNAME:SetOfParticles}
|
|
@@ -28,6 +28,9 @@
|
|
|
28
28
|
# *
|
|
29
29
|
# **************************************************************************
|
|
30
30
|
|
|
31
|
+
# General imports
|
|
32
|
+
import os
|
|
33
|
+
|
|
31
34
|
# Scipion em imports
|
|
32
35
|
from pwem.convert.headers import setMRCSamplingRate
|
|
33
36
|
from pwem.emlib.image import ImageHandler
|
|
@@ -37,7 +40,7 @@ from pwem.protocols import ProtInitialVolume
|
|
|
37
40
|
import pyworkflow.protocol.params as params
|
|
38
41
|
import pyworkflow.protocol.constants as const
|
|
39
42
|
from pyworkflow.utils import replaceBaseExt, removeExt, getExt, createLink, replaceExt, removeBaseExt
|
|
40
|
-
from pyworkflow import
|
|
43
|
+
from pyworkflow import UPDATED
|
|
41
44
|
|
|
42
45
|
class XmippProtConvertPdb(ProtInitialVolume):
|
|
43
46
|
""" Convert atomic structure(s) into volume(s) """
|
|
@@ -70,7 +73,7 @@ class XmippProtConvertPdb(ProtInitialVolume):
|
|
|
70
73
|
coordsCondition = 'setSize and not vol'
|
|
71
74
|
|
|
72
75
|
# Defining parallel arguments
|
|
73
|
-
form.addParallelSection(threads=4)
|
|
76
|
+
form.addParallelSection(threads=4, mpi=1)
|
|
74
77
|
|
|
75
78
|
# Generating form
|
|
76
79
|
form.addSection(label='Input')
|
|
@@ -102,12 +105,16 @@ class XmippProtConvertPdb(ProtInitialVolume):
|
|
|
102
105
|
form.addParam('centerPdb', params.BooleanParam, default=True,
|
|
103
106
|
expertLevel=const.LEVEL_ADVANCED,
|
|
104
107
|
label="Center PDB",
|
|
105
|
-
help='Center PDB with the center of mass')
|
|
108
|
+
help='Center PDB with the center of mass.')
|
|
106
109
|
form.addParam('outPdb', params.BooleanParam, default=False,
|
|
107
110
|
expertLevel=const.LEVEL_ADVANCED,
|
|
108
111
|
label="Store centered PDB",
|
|
109
112
|
help='Set to \'Yes\' if you want to save centered PDB. '
|
|
110
|
-
'It will be stored in the output directory of this protocol')
|
|
113
|
+
'It will be stored in the output directory of this protocol.')
|
|
114
|
+
form.addParam('convertCif', params.BooleanParam, default=True,
|
|
115
|
+
expertLevel=const.LEVEL_ADVANCED,
|
|
116
|
+
label="Convert CIF to PDB",
|
|
117
|
+
help='If set to true and input atom struct file is a CIF, it will get converted to PDB.')
|
|
111
118
|
form.addParam('clean', params.BooleanParam, default=True,
|
|
112
119
|
expertLevel=const.LEVEL_ADVANCED,
|
|
113
120
|
label="Clean tmp files",
|
|
@@ -138,8 +145,8 @@ class XmippProtConvertPdb(ProtInitialVolume):
|
|
|
138
145
|
# --------------------------- STEPS functions --------------------------------------------
|
|
139
146
|
def processConversion(self, pdb, samplingR, isSet):
|
|
140
147
|
""" This step runs the pdb conversion. """
|
|
141
|
-
#
|
|
142
|
-
pdb = self.
|
|
148
|
+
# Conditionally converting all input atomic structures to .pdb
|
|
149
|
+
pdb = self._convertAtomStruct(pdb)
|
|
143
150
|
|
|
144
151
|
# Generating output file for each input
|
|
145
152
|
outFile = removeExt(pdb)
|
|
@@ -260,13 +267,14 @@ class XmippProtConvertPdb(ProtInitialVolume):
|
|
|
260
267
|
# If it is a SetOfAtom Structs, get all of the elements iterating the set
|
|
261
268
|
return [i.getFileName() for i in pbdObj]
|
|
262
269
|
|
|
263
|
-
def
|
|
264
|
-
""" This function receives an atomic struct file, and converts it to .pdb if it is in .cif format. """
|
|
265
|
-
# Get output path for
|
|
266
|
-
|
|
270
|
+
def _convertAtomStruct(self, pdbRaw):
|
|
271
|
+
""" This function receives an atomic struct file, and conditionally converts it to .pdb if it is in .cif format. """
|
|
272
|
+
# Get output path for atomic struct file
|
|
273
|
+
baseExt = replaceBaseExt(pdbRaw, 'pdb') if self.convertCif.get() else os.path.basename(pdbRaw)
|
|
274
|
+
convertedPdb = self._getExtraPath(baseExt).replace(" ", "_")
|
|
267
275
|
|
|
268
|
-
# If file extension is .cif, convert to .pdb, or else we link it as is
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269
|
-
if getExt(pdbRaw) == ".cif":
|
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276
|
+
# If file extension is .cif and conversion is required, convert to .pdb, or else we link it as is
|
|
277
|
+
if getExt(pdbRaw) == ".cif" and self.convertCif.get():
|
|
270
278
|
cifToPdb(pdbRaw, convertedPdb)
|
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271
279
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else:
|
|
272
280
|
createLink(pdbRaw, convertedPdb)
|
|
@@ -51,7 +51,7 @@ class XmippProtCreateGallery(ProtAnalysis3D):
|
|
|
51
51
|
form.addParam('symmetryGroup', StringParam, default="c1",
|
|
52
52
|
label='Symmetry group',
|
|
53
53
|
help='See'
|
|
54
|
-
'
|
|
54
|
+
'https://github.com/I2PC/xmipp-portal/wiki/Symmetry '
|
|
55
55
|
'for a description of the symmetry groups format. '
|
|
56
56
|
'If no symmetry is present, give c1')
|
|
57
57
|
|
|
@@ -59,7 +59,7 @@ class XmippProtCTFConsensus(ProtCTFMicrographs):
|
|
|
59
59
|
the agreement with a secondary CTF for the same set of micrographs.
|
|
60
60
|
"""
|
|
61
61
|
_label = 'ctf consensus'
|
|
62
|
-
_devStatus =
|
|
62
|
+
_devStatus = PROD
|
|
63
63
|
_lastUpdateVersion = VERSION_3_0
|
|
64
64
|
|
|
65
65
|
def __init__(self, **args):
|
|
@@ -200,12 +200,11 @@ class XmippProtCTFConsensus(ProtCTFMicrographs):
|
|
|
200
200
|
self.ctfFn2 = self.inputCTF2.get().getFileName()
|
|
201
201
|
self.allCtf2 = {}
|
|
202
202
|
|
|
203
|
-
ctfSteps = self._checkNewInput()
|
|
204
203
|
self._insertFunctionStep('createOutputStep',
|
|
205
|
-
prerequisites=
|
|
204
|
+
prerequisites=[], wait=True)
|
|
206
205
|
|
|
207
206
|
def createOutputStep(self):
|
|
208
|
-
|
|
207
|
+
self._closeOutputSet()
|
|
209
208
|
|
|
210
209
|
def initializeParams(self):
|
|
211
210
|
self.finished = False
|