From 1997c63a855418d6e8993fbd1d135f145c7c2264 Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Fri, 22 Mar 2024 10:46:04 -0400 Subject: [PATCH 01/15] First draft --- docs/tutorials/04_starfiles.md | 9 +++++++++ 1 file changed, 9 insertions(+) create mode 100644 docs/tutorials/04_starfiles.md diff --git a/docs/tutorials/04_starfiles.md b/docs/tutorials/04_starfiles.md new file mode 100644 index 00000000..1bcf049b --- /dev/null +++ b/docs/tutorials/04_starfiles.md @@ -0,0 +1,9 @@ +--- +title: Cryo-EM ensembles from starfiles +author: Johannes Elferich +bibliography: references.bib +--- + +An essential step during cryo-EM data processing is to determine the location and orientation of molecules in cryo-EM micrographs. +This information is often saved in starfiles, which can be important to use this information. +By instancing structures or densities using the location and orientation information a mesoscale model of the cryo-EM sample can be generated and visualized. \ No newline at end of file From 0046e7e9d9888073d0acc9b708fa65594253404f Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Mon, 25 Mar 2024 14:52:44 -0400 Subject: [PATCH 02/15] Add starfile node to menu for docs --- docs/build_node_docs.py | 7 ++----- molecularnodes/ui/node_info.py | 6 ++++++ 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/docs/build_node_docs.py b/docs/build_node_docs.py index cbb10f35..7ce50f2f 100644 --- a/docs/build_node_docs.py +++ b/docs/build_node_docs.py @@ -11,10 +11,6 @@ folder = pathlib.Path(__file__).resolve().parent file_output_qmd = os.path.join(folder, "nodes/index.qmd") -# open the data file -bpy.ops.wm.open_mainfile(filepath=mn.blender.nodes.MN_DATA_FILE) - - def col_to_rgb_str(colors): values = [int(val * 255) for val in list(colors)] return "rgb({}, {}, {})".format(*values[0:3]) @@ -77,7 +73,8 @@ def get_values(sockets): entry_list = [] desc = entry.get('description') urls = entry.get('video_url') - + + mn.blender.nodes.append(name) inputs = params(get_values( mn.blender.nodes.inputs(bpy.data.node_groups[name]))) outputs = params(get_values( diff --git a/molecularnodes/ui/node_info.py b/molecularnodes/ui/node_info.py index fd6a12ab..d06602b3 100644 --- a/molecularnodes/ui/node_info.py +++ b/molecularnodes/ui/node_info.py @@ -386,6 +386,12 @@ 'name': 'MN_assembly_center', "description": "Move an instanced assembly to the world origin. Some structures are not centred on the world origin, so this node can reset them to the world origin for convenient rotation and translation and animation.", "video_url": "https://imgur.com/pgFTmgC" + }, + "break", + { + 'label': 'Starfile Instances', + 'name': 'MN_starfile_instances', + 'description': 'Generates Instances from an imported starfile' } ], From 8a30ff468401108bd6904fa8efa81a6eb9afbca2 Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Mon, 25 Mar 2024 19:12:42 -0400 Subject: [PATCH 03/15] Small fix for relion --- molecularnodes/io/parse/star.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/molecularnodes/io/parse/star.py b/molecularnodes/io/parse/star.py index b6a273a5..66072429 100644 --- a/molecularnodes/io/parse/star.py +++ b/molecularnodes/io/parse/star.py @@ -79,7 +79,11 @@ def _create_mn_columns(self): self.positions = df[['rlnCoordinateX', 'rlnCoordinateY', 'rlnCoordinateZ']].to_numpy() - pixel_size = df['rlnImagePixelSize'].to_numpy().reshape((-1, 1)) + if 'rlnMicrographOriginalPixelSize' in df: + df['MNPixelSize'] = df['rlnMicrographOriginalPixelSize'] + else: + df['MNPixelSize'] = df['rlnImagePixelSize'] + pixel_size = df['MNPixelSize'].to_numpy().reshape((-1, 1)) self.positions = self.positions * pixel_size shift_column_names = ['rlnOriginXAngst', 'rlnOriginYAngst', 'rlnOriginZAngst'] @@ -89,7 +93,7 @@ def _create_mn_columns(self): df['MNAnglePhi'] = df['rlnAngleRot'] df['MNAngleTheta'] = df['rlnAngleTilt'] df['MNAnglePsi'] = df['rlnAnglePsi'] - df['MNPixelSize'] = df['rlnImagePixelSize'] + try: df['MNImageId'] = df['rlnMicrographName'].astype( 'category').cat.codes.to_numpy() From cf74377397df8c9eb1909cfd9fb9566bf78df0ea Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Sun, 31 Mar 2024 19:47:01 -0400 Subject: [PATCH 04/15] Add video --- molecularnodes/ui/node_info.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/molecularnodes/ui/node_info.py b/molecularnodes/ui/node_info.py index d06602b3..eb59d317 100644 --- a/molecularnodes/ui/node_info.py +++ b/molecularnodes/ui/node_info.py @@ -391,7 +391,8 @@ { 'label': 'Starfile Instances', 'name': 'MN_starfile_instances', - 'description': 'Generates Instances from an imported starfile' + 'description': 'Generates Instances from an imported starfile', + 'video_url': 'https://github.com/jojoelfe/MolecularNodes/assets/6081039/7d21baf3-e3b5-4494-a158-91af7229710e' } ], From ce742fe34196578dd43375e0f0cab409d08e51fd Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Mon, 1 Apr 2024 14:22:58 -0400 Subject: [PATCH 05/15] Relion fix --- molecularnodes/io/parse/star.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/molecularnodes/io/parse/star.py b/molecularnodes/io/parse/star.py index 66072429..bbea9fe3 100644 --- a/molecularnodes/io/parse/star.py +++ b/molecularnodes/io/parse/star.py @@ -75,7 +75,11 @@ def _create_mn_columns(self): # Standard cryoEM starfile don't have rlnCoordinateZ. If this column is not present # Set it to "0" if "rlnCoordinateZ" not in df: - df['rlnCoordinateZ'] = 0 + if "rlnDefocusU" in df: + df['rlnCoordinateZ'] = (df['rlnDefocusU'] + df['rlnDefocusV']) / 2 + df['rlnCoordinateZ'] = df['rlnCoordinateZ'] - df['rlnCoordinateZ'].median() + else: + df['rlnCoordinateZ'] = 0 self.positions = df[['rlnCoordinateX', 'rlnCoordinateY', 'rlnCoordinateZ']].to_numpy() From d8df1815dd4ad3b82ea56ca03eea47bead1065c3 Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Mon, 1 Apr 2024 14:23:06 -0400 Subject: [PATCH 06/15] Starfile node video --- molecularnodes/ui/node_info.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/molecularnodes/ui/node_info.py b/molecularnodes/ui/node_info.py index eb59d317..9f0f5c1e 100644 --- a/molecularnodes/ui/node_info.py +++ b/molecularnodes/ui/node_info.py @@ -392,7 +392,7 @@ 'label': 'Starfile Instances', 'name': 'MN_starfile_instances', 'description': 'Generates Instances from an imported starfile', - 'video_url': 'https://github.com/jojoelfe/MolecularNodes/assets/6081039/7d21baf3-e3b5-4494-a158-91af7229710e' + 'video_url': 'https://imgur.com/hoNbHww' } ], From da67718f11395a4a0a0150a9a23d12d2d1ed11ee Mon Sep 17 00:00:00 2001 From: Brady Johnston Date: Tue, 2 Apr 2024 11:23:48 +0800 Subject: [PATCH 07/15] maybe fix deployment building fix deployments maybe fix maybe fix --- .github/workflows/docs.yml | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 44fb5e84..23fe5da7 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -50,6 +50,7 @@ jobs: - name: Create Github Deployment uses: bobheadxi/deployments@v0.4.3 + if: github.event.pull_request.head.repo.full_name == github.repository id: deployment with: step: start @@ -60,6 +61,7 @@ jobs: logs: 'https://github.com/${{ github.repository }}/actions/runs/${{ github.run_id }}' - name: Netlify docs preview + if: github.event.pull_request.head.repo.full_name == github.repository run: | npm install -g netlify-cli # push main branch to production, others to preview -- @@ -74,6 +76,7 @@ jobs: ALIAS: ${{ steps.deployment.outputs.env }} - name: Update Github Deployment + if: github.event.pull_request.head.repo.full_name == github.repository uses: bobheadxi/deployments@v0.4.3 if: ${{ always() }} with: @@ -83,7 +86,9 @@ jobs: deployment_id: ${{ steps.deployment.outputs.deployment_id }} env_url: 'https://${{ steps.deployment.outputs.env }}--molecularnodes.netlify.app' logs: 'https://github.com/${{ github.repository }}/actions/runs/${{ github.run_id }}' - - uses: peaceiris/actions-gh-pages@v3 + + - name: Deploy Release Documentation + uses: peaceiris/actions-gh-pages@v3 if: github.event_name == 'release' with: github_token: ${{ secrets.GITHUB_TOKEN }} From c3cdeb84a904b7af34310cabde2177f8d3534953 Mon Sep 17 00:00:00 2001 From: Brady Johnston Date: Tue, 2 Apr 2024 12:07:08 +0800 Subject: [PATCH 08/15] fix --- .github/workflows/docs.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 23fe5da7..20ecab4e 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -78,7 +78,6 @@ jobs: - name: Update Github Deployment if: github.event.pull_request.head.repo.full_name == github.repository uses: bobheadxi/deployments@v0.4.3 - if: ${{ always() }} with: step: finish token: ${{ secrets.GITHUB_TOKEN }} From 5c2ca424894a3c2b34ef989b2d1c3b344bddec54 Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Tue, 2 Apr 2024 15:42:41 -0400 Subject: [PATCH 09/15] Start writing --- docs/tutorials/04_starfiles.md | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/docs/tutorials/04_starfiles.md b/docs/tutorials/04_starfiles.md index 1bcf049b..ac0add93 100644 --- a/docs/tutorials/04_starfiles.md +++ b/docs/tutorials/04_starfiles.md @@ -6,4 +6,13 @@ bibliography: references.bib An essential step during cryo-EM data processing is to determine the location and orientation of molecules in cryo-EM micrographs. This information is often saved in starfiles, which can be important to use this information. -By instancing structures or densities using the location and orientation information a mesoscale model of the cryo-EM sample can be generated and visualized. \ No newline at end of file +By instancing structures or densities using the location and orientation information a mesoscale model of the cryo-EM sample can be generated and visualized. + +## Example data + +This tutorial uses single particle analysis tutorial data from Relion 4.0. +Download instruction are [here](https://relion.readthedocs.io/en/release-4.0/SPA_tutorial/Introduction.html). +You will only need the precalculated results. + +## Starfile panel + From 5f6b5966ee510d2563a3726c1fe4afd24b19fed0 Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Wed, 3 Apr 2024 16:43:52 -0400 Subject: [PATCH 10/15] Slowly writing --- docs/tutorials/04_starfiles.md | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/docs/tutorials/04_starfiles.md b/docs/tutorials/04_starfiles.md index ac0add93..1e4839fa 100644 --- a/docs/tutorials/04_starfiles.md +++ b/docs/tutorials/04_starfiles.md @@ -4,6 +4,14 @@ author: Johannes Elferich bibliography: references.bib --- +::: {#fig-starfile-example-render} +![](https://i.imgur.com/Hoa9TRz.png){width=80%} + +The protein beta-galactosidase as reconstructed by RELION-4.0 floating above the micrograph. +The image was rendered with Blender and the MolecularNodes plugin (Brady Johnston). +The data files are available via [RELION tutorial](https://relion.readthedocs.io/en/release-4.0/SPA_tutorial/Introduction.html) Copyright CC-BY 2024 Johannes Elferich. +::: + An essential step during cryo-EM data processing is to determine the location and orientation of molecules in cryo-EM micrographs. This information is often saved in starfiles, which can be important to use this information. By instancing structures or densities using the location and orientation information a mesoscale model of the cryo-EM sample can be generated and visualized. @@ -16,3 +24,15 @@ You will only need the precalculated results. ## Starfile panel +In the Import panel of Molecular Nodes change the type to starfile. + +![](https://i.imgur.com/aj7wCXP.png) + +Then you can select a starfile, optionally assign it a name, and click the `Load` button. For the puproses of this tutorial you can choose the data file of iteration 16 of the Refine3D job 29 `Refine3D/job029/run_it016_data.star`. The initial expected result is the creation of a new object in the MolecularNodes collection, which initially will show the position and rotation of particles as RGB-colored axes. You might want to switch the shading mode to `rendered` and disable the background prop in the default scene. + +![](https://i.imgur.com/9THusDv.png) + + + +## The starfile node + From 4973e04ae0b09e4426d023aa91d700cadebf08bc Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Mon, 8 Apr 2024 20:19:11 -0400 Subject: [PATCH 11/15] Select object after starfile loading --- molecularnodes/io/star.py | 1 + 1 file changed, 1 insertion(+) diff --git a/molecularnodes/io/star.py b/molecularnodes/io/star.py index 5b6743ca..82cccd01 100644 --- a/molecularnodes/io/star.py +++ b/molecularnodes/io/star.py @@ -25,6 +25,7 @@ def load( ensemble = parse.StarFile.from_starfile(file_path) ensemble.create_model(name=name, node_setup=node_setup, world_scale=world_scale) + bpy.context.view_layer.objects.active = ensemble.object return ensemble From cc6527ab2fe2fe3e1aa9f604c4286819d74a523d Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Mon, 8 Apr 2024 20:19:24 -0400 Subject: [PATCH 12/15] Another paragraph --- docs/tutorials/04_starfiles.md | 18 +++++++++++++++++- 1 file changed, 17 insertions(+), 1 deletion(-) diff --git a/docs/tutorials/04_starfiles.md b/docs/tutorials/04_starfiles.md index 1e4839fa..c6d01faa 100644 --- a/docs/tutorials/04_starfiles.md +++ b/docs/tutorials/04_starfiles.md @@ -28,7 +28,10 @@ In the Import panel of Molecular Nodes change the type to starfile. ![](https://i.imgur.com/aj7wCXP.png) -Then you can select a starfile, optionally assign it a name, and click the `Load` button. For the puproses of this tutorial you can choose the data file of iteration 16 of the Refine3D job 29 `Refine3D/job029/run_it016_data.star`. The initial expected result is the creation of a new object in the MolecularNodes collection, which initially will show the position and rotation of particles as RGB-colored axes. You might want to switch the shading mode to `rendered` and disable the background prop in the default scene. +Then you can select a starfile, optionally assign it a name, and click the `Load` button. +For the puproses of this tutorial you can choose the data file of iteration 16 of the Refine3D job 29 `Refine3D/job029/run_it016_data.star`. +The initial expected result is the creation of a new object in the MolecularNodes collection, which initially will show the position and rotation of particles as RGB-colored axes. +You will want to switch the shading mode to `rendered` and disable the background prop in the default scene. ![](https://i.imgur.com/9THusDv.png) @@ -36,3 +39,16 @@ Then you can select a starfile, optionally assign it a name, and click the `Load ## The starfile node +To get a better view of the instances, press the `Z` in the axis gizmo of the 3D viewport. +Further control of the instance display is possibly in the `Starfile Instances` node. +For example, enabling `Show Micrograph` will display the micrograph the instances were derived from. +You will want to adjust the Brightness/Constrast setting under `Micrograph options`. +For this micrograph 0.2 and 0.3 work reasonably well. +Another importan control is the `Image` input, which will allow you to "scroll" through the micrographs of this dataset. +And, of course, it would be way more visually appealing to see the actual structure of beta-gal instead of the axes. +For this purpose switch the `Method` of the `Import` panel to `Density` and select a mrc file. +In this case I have chosen the masked density of PostProcessing Job 30. +Very importantly, **enable the `Center Density` option.** +Otherwise the maps will not line up correctly with the micrograph. + +![](https://i.imgur.com/c3OVFwz.png) \ No newline at end of file From 748997ed032185aa425d286c48b2f0bfaf234f48 Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Mon, 8 Apr 2024 20:56:14 -0400 Subject: [PATCH 13/15] First draft --- docs/tutorials/04_starfiles.md | 18 ++++++++++++++++-- 1 file changed, 16 insertions(+), 2 deletions(-) diff --git a/docs/tutorials/04_starfiles.md b/docs/tutorials/04_starfiles.md index c6d01faa..3ef33cf7 100644 --- a/docs/tutorials/04_starfiles.md +++ b/docs/tutorials/04_starfiles.md @@ -44,11 +44,25 @@ Further control of the instance display is possibly in the `Starfile Instances` For example, enabling `Show Micrograph` will display the micrograph the instances were derived from. You will want to adjust the Brightness/Constrast setting under `Micrograph options`. For this micrograph 0.2 and 0.3 work reasonably well. -Another importan control is the `Image` input, which will allow you to "scroll" through the micrographs of this dataset. +Another important control is the `Image` input, which will allow you to "scroll" through the micrographs of this dataset. And, of course, it would be way more visually appealing to see the actual structure of beta-gal instead of the axes. For this purpose switch the `Method` of the `Import` panel to `Density` and select a mrc file. In this case I have chosen the masked density of PostProcessing Job 30. Very importantly, **enable the `Center Density` option.** Otherwise the maps will not line up correctly with the micrograph. -![](https://i.imgur.com/c3OVFwz.png) \ No newline at end of file +![](https://i.imgur.com/c3OVFwz.png) + +After you click `Load`, a new object will be created. +Select it in the outliner and in the 3D vieport `View` menu click `Frame selected` to inspect it more closely. +Adjust the `Threshold` and `Hide dust` inputs of the `Style density` node to desired values and at this point decide on a good material and color. +Note how the map is precicely centered around the origin of the blender coordinate system, which will allow for accurate placement on the micrograph. + +![](https://i.imgur.com/ILA37AV.png) + +After you have adjusted the display of the map to your lining, reselect the starfile object and again use `Frame selected` to readjust the display. +Now you will be able to choose the `bGal map` in teh `Molecule` input of the `Starfile Instances` node. +Disable the display of the `bGal map` in the outliner for both the viewpoer and render to only show the starfile instances. + + +![](https://i.imgur.com/LiJtqdD.png) \ No newline at end of file From 9ed607a3cbb94ed881a368ffbe904b74707f9946 Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Fri, 24 May 2024 11:28:03 -0400 Subject: [PATCH 14/15] Start renaming things --- ...{04_starfiles.md => 05_spa_annotations.md} | 2 +- molecularnodes/blender/nodes.py | 22 +++++++++---------- molecularnodes/io/parse/star.py | 20 ++++++++--------- molecularnodes/ui/node_info.py | 6 ++--- molecularnodes/ui/panel.py | 2 +- tests/test_star.py | 6 ++--- 6 files changed, 29 insertions(+), 29 deletions(-) rename docs/tutorials/{04_starfiles.md => 05_spa_annotations.md} (98%) diff --git a/docs/tutorials/04_starfiles.md b/docs/tutorials/05_spa_annotations.md similarity index 98% rename from docs/tutorials/04_starfiles.md rename to docs/tutorials/05_spa_annotations.md index 3ef33cf7..fd0f203a 100644 --- a/docs/tutorials/04_starfiles.md +++ b/docs/tutorials/05_spa_annotations.md @@ -1,5 +1,5 @@ --- -title: Cryo-EM ensembles from starfiles +title: Cryo-EM particles author: Johannes Elferich bibliography: references.bib --- diff --git a/molecularnodes/blender/nodes.py b/molecularnodes/blender/nodes.py index 84f6531f..9dce9e4f 100644 --- a/molecularnodes/blender/nodes.py +++ b/molecularnodes/blender/nodes.py @@ -174,19 +174,19 @@ def get_style_node(object): return style_node(group) -def star_node(group): +def annotation_instances_node(group): prev = previous_node(get_output(group)) - is_star_node = ("MN_starfile_instances" in prev.name) - while not is_star_node: + is_annotation_instances_node = ("MN_starfile_instances" in prev.name) + while not is_annotation_instances_node: prev = previous_node(prev) - is_star_node = ("MN_starfile_instances" in prev.name) + is_annotation_instances_node = ("MN_starfile_instances" in prev.name) return prev -def get_star_node(object): +def get_annotation_instances_node(object): "Walk back through the primary node connections until you find the first style node" group = object.modifiers['MolecularNodes'].node_group - return star_node(group) + return annotation_instances_node(group) def get_color_node(object): @@ -410,11 +410,11 @@ def change_style_node(object, style): pass -def create_starting_nodes_starfile(object, n_images=1): +def create_starting_nodes_annotation_instances(object, n_images=1): # ensure there is a geometry nodes modifier called 'MolecularNodes' that is created and applied to the object node_mod = get_mod(object) - node_name = f"MN_starfile_{object.name}" + node_name = f"MN_annotation_instances_{object.name}" # Make sure the aotmic material is loaded material_default() @@ -428,9 +428,9 @@ def create_starting_nodes_starfile(object, n_images=1): node_output = get_output(group) node_input.location = [0, 0] node_output.location = [700, 0] - node_star_instances = add_custom(group, 'MN_starfile_instances', [450, 0]) - link(node_star_instances.outputs[0], node_output.inputs[0]) - link(node_input.outputs[0], node_star_instances.inputs[0]) + node_annotation_instances = add_custom(group, 'MN_starfile_instances', [450, 0]) + link(node_annotation_instances.outputs[0], node_output.inputs[0]) + link(node_input.outputs[0], node_annotation_instances.inputs[0]) # Need to manually set Image input to 1, otherwise it will be 0 (even though default is 1) node_mod['Input_3'] = 1 diff --git a/molecularnodes/io/parse/star.py b/molecularnodes/io/parse/star.py index bbea9fe3..47c7fc52 100644 --- a/molecularnodes/io/parse/star.py +++ b/molecularnodes/io/parse/star.py @@ -34,7 +34,7 @@ def from_blender_object(cls, blender_object): import bpy self = cls(blender_object["starfile_path"]) self.object = blender_object - self.star_node = bl.nodes.get_star_node(self.object) + self.annotation_instances_node = bl.nodes.get_annotation_instances_node(self.object) self.micrograph_material = bl.nodes.MN_micrograph_material() self.data = self._read() self.star_type = None @@ -129,9 +129,9 @@ def _convert_mrc_to_tiff(self): import mrcfile from pathlib import Path if self.star_type == 'relion': - micrograph_path = self.object['rlnMicrographName_categories'][self.star_node.inputs['Image'].default_value - 1] + micrograph_path = self.object['rlnMicrographName_categories'][self.annotation_instances_node.inputs['Image'].default_value - 1] elif self.star_type == 'cistem': - micrograph_path = self.object['cisTEMOriginalImageFilename_categories'][self.star_node.inputs['Image'].default_value - 1].strip("'") + micrograph_path = self.object['cisTEMOriginalImageFilename_categories'][self.annotation_instances_node.inputs['Image'].default_value - 1].strip("'") else: return False @@ -167,15 +167,15 @@ def _convert_mrc_to_tiff(self): def _update_micrograph_texture(self, *_): try: - show_micrograph = self.star_node.inputs['Show Micrograph'] + show_micrograph = self.annotation_instances_node.inputs['Show Micrograph'] _ = self.object['mn'] except ReferenceError: bpy.app.handlers.depsgraph_update_post.remove(self._update_micrograph_texture) return - if self.star_node.inputs['Image'].default_value == self.current_image: + if self.annotation_instances_node.inputs['Image'].default_value == self.current_image: return else: - self.current_image = self.star_node.inputs['Image'].default_value + self.current_image = self.annotation_instances_node.inputs['Image'].default_value if not show_micrograph: return tiff_path = self._convert_mrc_to_tiff() @@ -186,12 +186,12 @@ def _update_micrograph_texture(self, *_): image_obj = bpy.data.images.load(str(tiff_path)) image_obj.colorspace_settings.name = 'Non-Color' self.micrograph_material.node_tree.nodes['Image Texture'].image = image_obj - self.star_node.inputs['Micrograph'].default_value = image_obj + self.annotation_instances_node.inputs['Micrograph'].default_value = image_obj def create_model(self, name='StarFileObject', node_setup=True, world_scale=0.01): - from molecularnodes.blender.nodes import get_star_node, MN_micrograph_material + from molecularnodes.blender.nodes import get_annotation_instances_node, MN_micrograph_material blender_object = bl.obj.create_object( self.positions * world_scale, collection=bl.coll.mn(), name=name) @@ -215,13 +215,13 @@ def create_model(self, name='StarFileObject', node_setup=True, world_scale=0.01) self.data[col].astype('category').cat.categories) if node_setup: - bl.nodes.create_starting_nodes_starfile( + bl.nodes.create_starting_nodes_annotation_instances( blender_object, n_images=self.n_images) self.node_group = blender_object.modifiers['MolecularNodes'].node_group blender_object["starfile_path"] = str(self.file_path) self.object = blender_object - self.star_node = get_star_node(self.object) + self.annotation_instances_node = get_annotation_instances_node(self.object) self.micrograph_material = MN_micrograph_material() bpy.app.handlers.depsgraph_update_post.append(self._update_micrograph_texture) return blender_object diff --git a/molecularnodes/ui/node_info.py b/molecularnodes/ui/node_info.py index d2da5448..55026ced 100644 --- a/molecularnodes/ui/node_info.py +++ b/molecularnodes/ui/node_info.py @@ -389,9 +389,9 @@ }, "break", { - 'label': 'Starfile Instances', - 'name': 'MN_starfile_instances', - 'description': 'Generates Instances from an imported starfile', + 'label': 'Annotation Instances', + 'name': 'MN_annotation_instances', + 'description': 'Generates Instances from an imported annotation file', 'video_url': 'https://imgur.com/hoNbHww' } ], diff --git a/molecularnodes/ui/panel.py b/molecularnodes/ui/panel.py index 3556b3df..e0e8a51d 100644 --- a/molecularnodes/ui/panel.py +++ b/molecularnodes/ui/panel.py @@ -128,7 +128,7 @@ def panel_object(layout, context): if mol_type == "star": layout.label(text=f"Ensemble") box = layout.box() - ui_from_node(box, nodes.get_star_node(object)) + ui_from_node(box, nodes.get_annotation_instances_node(object)) return row = layout.row(align=True) diff --git a/tests/test_star.py b/tests/test_star.py index d53df983..54b965a5 100644 --- a/tests/test_star.py +++ b/tests/test_star.py @@ -37,7 +37,7 @@ def test_starfile_attributes(type): ).inv() # Activate the rotation debug mode in the nodetreee and get the quaternion attribute - debugnode = mn.blender.nodes.star_node( + debugnode = mn.blender.nodes.annotation_instances_node( ensemble.node_group).node_tree.nodes['Switch.001'] debugnode.inputs['Switch'].default_value = True quat_attribute = ensemble.get_attribute('MNDEBUGEuler', evaluate=True) @@ -74,14 +74,14 @@ def test_micrograph_loading(): ensemble = mn.io.star.load(file) assert not tiff_path.exists() - ensemble.star_node.inputs['Show Micrograph'].default_value = True + ensemble.annotation_instances_node.inputs['Show Micrograph'].default_value = True bpy.context.evaluated_depsgraph_get().update() assert tiff_path.exists() # Ensure montage get only loaded once assert sum(1 for image in bpy.data.images.keys() if 'montage' in image) == 1 assert ensemble.micrograph_material.node_tree.nodes['Image Texture'].image.name == 'montage.tiff' - assert ensemble.star_node.inputs['Micrograph'].default_value.name == 'montage.tiff' + assert ensemble.annotation_instances_node.inputs['Micrograph'].default_value.name == 'montage.tiff' @pytest.mark.skipif(SKIP, reason='Test may segfault on GHA') From 5f11a4d54f907e8f2232771843d1357889ee7bb5 Mon Sep 17 00:00:00 2001 From: Johannes Elferich Date: Fri, 24 May 2024 13:05:08 -0400 Subject: [PATCH 15/15] More renaming --- docs/tutorials/05_spa_annotations.md | 4 ++-- .../assets/MN_data_file_annotation.blend | Bin 0 -> 1294845 bytes .../assets/MN_data_file_starfile.blend | Bin 1456105 -> 0 bytes molecularnodes/blender/nodes.py | 6 +++--- molecularnodes/io/parse/star.py | 6 +++--- molecularnodes/io/star.py | 4 ++-- molecularnodes/ui/panel.py | 2 +- tests/test_star.py | 2 +- 8 files changed, 12 insertions(+), 12 deletions(-) create mode 100644 molecularnodes/assets/MN_data_file_annotation.blend delete mode 100644 molecularnodes/assets/MN_data_file_starfile.blend diff --git a/docs/tutorials/05_spa_annotations.md b/docs/tutorials/05_spa_annotations.md index fd0f203a..be468acc 100644 --- a/docs/tutorials/05_spa_annotations.md +++ b/docs/tutorials/05_spa_annotations.md @@ -22,9 +22,9 @@ This tutorial uses single particle analysis tutorial data from Relion 4.0. Download instruction are [here](https://relion.readthedocs.io/en/release-4.0/SPA_tutorial/Introduction.html). You will only need the precalculated results. -## Starfile panel +## Annotation panel -In the Import panel of Molecular Nodes change the type to starfile. +In the Import panel of Molecular Nodes change the type to `Annotation`. ![](https://i.imgur.com/aj7wCXP.png) diff --git a/molecularnodes/assets/MN_data_file_annotation.blend b/molecularnodes/assets/MN_data_file_annotation.blend new file mode 100644 index 0000000000000000000000000000000000000000..ec53105ba68bf36408711369939ad29d4f513d09 GIT binary patch literal 1294845 zcmeEv3t$z+)&C~pC8FR90|J5~qD2hhk%dTdL&8G~h=35O6_7+gkx*VnwB?G36cwnp zHTqelXccQ~we@ked?5l=tk_yxHJ@5bTlG(^4{EKZ)|&r0Gv~LDVK?{Y0fb}+Zf4K! zIcMg~@62OoXJX^yIUa56K!dnGVNUmbIv3w|=!N>3~9-{6436%AC@LrF^o1 zVe059Q#+7Gd*;NA13dcUq>q2;>FLogDuc)eA|Hr+Ao7982O=Mcd?50H$Oj@HhCNsT4}i)jJEcWrg1{ouJ)XglIL%_<(68;9{5k2Hm#O_lP6F9Pj+_p1D!f` z>L2+)%jpx_w{L&^n6YDTzv0FkKL_rJx&8xx#FHjX`qzK~18(ckp+k?z4-RWT$moB@ 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zmNipp3nHo8k;sWejt}3c`Ea%pzcbw2r`~Y$vx;y>s0Z$c>LF^R+gJVeeS21~6k@?ZrZkb>Hc@F@i4Ca_+ z-dVoal{45cux?`RAJ*OwM}D%}TX$~l9dh2o2h2XgCpbgf@ENl&q+5RTR$CoKzD1GV zC^O%_x}#ZZjOIByCLfsxBHzB_kIna*&CePO*!}3U{T|`>5pExuZaw@SvzPNR&yRoj zm3CCtm_705<;VR$egVoGIUGf%#RDJk#m<2|9Sm?{79X>Ud~@RRdqR0ULFSVfnNo*2 SKM8x6R;qHz;so$tfBy$dbJ$M+ diff --git a/molecularnodes/blender/nodes.py b/molecularnodes/blender/nodes.py index 9dce9e4f..ae49e604 100644 --- a/molecularnodes/blender/nodes.py +++ b/molecularnodes/blender/nodes.py @@ -176,10 +176,10 @@ def get_style_node(object): def annotation_instances_node(group): prev = previous_node(get_output(group)) - is_annotation_instances_node = ("MN_starfile_instances" in prev.name) + is_annotation_instances_node = ("MN_annotation_instances" in prev.name) while not is_annotation_instances_node: prev = previous_node(prev) - is_annotation_instances_node = ("MN_starfile_instances" in prev.name) + is_annotation_instances_node = ("MN_annotation_instances" in prev.name) return prev @@ -428,7 +428,7 @@ def create_starting_nodes_annotation_instances(object, n_images=1): node_output = get_output(group) node_input.location = [0, 0] node_output.location = [700, 0] - node_annotation_instances = add_custom(group, 'MN_starfile_instances', [450, 0]) + node_annotation_instances = add_custom(group, 'MN_annotation_instances', [450, 0]) link(node_annotation_instances.outputs[0], node_output.inputs[0]) link(node_input.outputs[0], node_annotation_instances.inputs[0]) diff --git a/molecularnodes/io/parse/star.py b/molecularnodes/io/parse/star.py index 47c7fc52..60511624 100644 --- a/molecularnodes/io/parse/star.py +++ b/molecularnodes/io/parse/star.py @@ -9,9 +9,9 @@ def _rehydrate_ensembles(scene): if hasattr(obj, 'mn') and 'molecule_type' in obj.mn.keys(): if obj.mn['molecule_type'] == 'star': ensemble = StarFile.from_blender_object(obj) - if not hasattr(bpy.types.Scene, 'MN_starfile_ensembles'): - bpy.types.Scene.MN_starfile_ensembles = [] - bpy.types.Scene.MN_starfile_ensembles.append(ensemble) + if not hasattr(bpy.types.Scene, 'MN_annotation_ensembles'): + bpy.types.Scene.MN_annotation_ensembles = [] + bpy.types.Scene.MN_annotation_ensembles.append(ensemble) class StarFile(Ensemble): def __init__(self, file_path): diff --git a/molecularnodes/io/star.py b/molecularnodes/io/star.py index 82cccd01..c1c7cd33 100644 --- a/molecularnodes/io/star.py +++ b/molecularnodes/io/star.py @@ -10,14 +10,14 @@ bpy.types.Scene.MN_import_star_file_name = bpy.props.StringProperty( name='Name', description='Name of the created object.', - default='NewStarInstances', + default='NewAnnotationInstances', maxlen=0 ) def load( file_path, - name='NewStarInstances', + name='NewAnnotationInstances', node_setup=True, world_scale=0.01 ): diff --git a/molecularnodes/ui/panel.py b/molecularnodes/ui/panel.py index e0e8a51d..672c3a20 100644 --- a/molecularnodes/ui/panel.py +++ b/molecularnodes/ui/panel.py @@ -21,7 +21,7 @@ ('local', "Local", "Open a local file", 1), ('md', "MD", "Import a molecular dynamics trajectory", 2), ('density', "Density", "Import an EM Density Map", 3), - ('star', 'Starfile', "Import a .starfile mapback file", 4), + ('star', 'Annotation', "Import an annotation file", 4), ('cellpack', 'CellPack', "Import a CellPack .cif/.bcif file", 5), ('dna', 'oxDNA', 'Import an oxDNA file', 6) ) diff --git a/tests/test_star.py b/tests/test_star.py index 54b965a5..b9efdcb4 100644 --- a/tests/test_star.py +++ b/tests/test_star.py @@ -94,6 +94,6 @@ def test_rehydration(tmp_path): bpy.ops.wm.read_homefile() assert ensemble._update_micrograph_texture not in bpy.app.handlers.depsgraph_update_post bpy.ops.wm.open_mainfile(filepath=str(tmp_path / "test.blend")) - new_ensemble = bpy.types.Scene.MN_starfile_ensembles[0] + new_ensemble = bpy.types.Scene.MN_annotation_ensembles[0] assert new_ensemble._update_micrograph_texture in bpy.app.handlers.depsgraph_update_post assert new_ensemble.data.equals(ensemble.data)