diff --git a/cellpack/autopack/Analysis.py b/cellpack/autopack/Analysis.py index 00b72e39c..5b88b335a 100644 --- a/cellpack/autopack/Analysis.py +++ b/cellpack/autopack/Analysis.py @@ -755,10 +755,7 @@ def add_ingredient_positions_to_plot( ) # plot the sphere if ingr.use_rbsphere: - ( - ext_recipe, - pts, - ) = ingr.getInterpolatedSphere( + (ext_recipe, pts,) = ingr.getInterpolatedSphere( seed_ingredient_positions[-i - 1], seed_ingredient_positions[-i], ) @@ -860,9 +857,9 @@ def update_pairwise_distances( ingr.name, ingr2.name, ): - pairwise_distance_dict[seed_index][f"{ingr.name}_{ingr2.name}"] = ( - self.env.calc_pairwise_distances(ingr.name, ingr2.name).tolist() - ) + pairwise_distance_dict[seed_index][ + f"{ingr.name}_{ingr2.name}" + ] = self.env.calc_pairwise_distances(ingr.name, ingr2.name).tolist() return pairwise_distance_dict diff --git a/cellpack/autopack/Compartment.py b/cellpack/autopack/Compartment.py index c5a1ae741..0860de6d2 100644 --- a/cellpack/autopack/Compartment.py +++ b/cellpack/autopack/Compartment.py @@ -218,6 +218,10 @@ def transformMesh(self, pos, rotation): def buildSphere(self, mesh_store): geom = None + + if self.type == "multi_sphere": + _, r_max = self.representations.get_min_max_radius() + self.radius = r_max geom = mesh_store.create_sphere(self.gname, 4, self.radius) self.faces, self.vertices, self.vnormals = mesh_store.decompose_mesh( geom, edit=False, copy=False, tri=True @@ -243,13 +247,17 @@ def initialize_shape(self, mesh_store): if self.is_sphere: # one sphere, geom is a dictionary self.buildSphere(mesh_store) - if self.vertices is None and self.type == "mesh": + if ( + self.vertices is None + and self.type == "mesh" + and mesh_store.get_mesh(self.gname) is not None + ): self.faces, self.vertices, self.vnormals = self.getMesh(mesh_store) self.ref_obj = self.name if self.meshType == "raw": # need to build the mesh from v,f,n self.buildMesh(self.meshFile, mesh_store) - if self.type == "mb": + if self.type == "multi_sphere": # one sphere, geom is a dictionary self.buildSphere(mesh_store) if self.vertices is not None and len(self.vertices): diff --git a/cellpack/autopack/DBRecipeHandler.py b/cellpack/autopack/DBRecipeHandler.py index 51a15b4f3..1c2ae7b3f 100644 --- a/cellpack/autopack/DBRecipeHandler.py +++ b/cellpack/autopack/DBRecipeHandler.py @@ -238,9 +238,9 @@ def replace_region_references(self, composition_data): continue for index, item in enumerate(composition_data["regions"][region_name]): if isinstance(item, str): - composition_data["regions"][region_name][index] = ( - self.comp_to_path_map.get(item) - ) + composition_data["regions"][region_name][ + index + ] = self.comp_to_path_map.get(item) elif isinstance(item, dict): # process nested regions recursively if "regions" in item and item["regions"]: @@ -291,9 +291,9 @@ def convert_representation(doc, db): and doc_value["packing"] is not None ): position_value = doc_value["packing"]["positions"] - convert_doc["representations"]["packing"]["positions"] = ( - ObjectDoc.convert_positions_in_representation(position_value) - ) + convert_doc["representations"]["packing"][ + "positions" + ] = ObjectDoc.convert_positions_in_representation(position_value) return convert_doc @staticmethod diff --git a/cellpack/autopack/Environment.py b/cellpack/autopack/Environment.py index e6f4550ea..76ce34924 100644 --- a/cellpack/autopack/Environment.py +++ b/cellpack/autopack/Environment.py @@ -628,10 +628,10 @@ def resolve_gradient_data_objects(self, gradient_data): """ # TODO: check if other modes need to be resolved if gradient_data["mode"] == "surface": - gradient_data["mode_settings"]["object"] = ( - self.get_compartment_object_by_name( - gradient_data["mode_settings"]["object"] - ) + gradient_data["mode_settings"][ + "object" + ] = self.get_compartment_object_by_name( + gradient_data["mode_settings"]["object"] ) return gradient_data @@ -2567,9 +2567,9 @@ def store_asJson(self, resultfilename=None, indent=True): if r: self.result_json["exteriorRecipe"] = OrderedDict() for ingr in r.ingredients: - self.result_json["exteriorRecipe"][ingr.composition_name] = ( - self.dropOneIngrJson(ingr, self.result_json["exteriorRecipe"]) - ) + self.result_json["exteriorRecipe"][ + ingr.composition_name + ] = self.dropOneIngrJson(ingr, self.result_json["exteriorRecipe"]) # compartment ingr for orga in self.compartments: diff --git a/cellpack/autopack/GeometryTools.py b/cellpack/autopack/GeometryTools.py index 08275b99c..4817e20f5 100644 --- a/cellpack/autopack/GeometryTools.py +++ b/cellpack/autopack/GeometryTools.py @@ -165,7 +165,12 @@ def region_2_integrand(self, theta, rho, d): def region_2(self, rho, d): # require scipy - i4 = d**3 / 6.0 * (rho**2 / d**2 - 1) * (pi / 4 - self.region_1_2_theta(rho, d)) + i4 = ( + d**3 + / 6.0 + * (rho**2 / d**2 - 1) + * (pi / 4 - self.region_1_2_theta(rho, d)) + ) i3 = ( d**2 * rho diff --git a/cellpack/autopack/Graphics.py b/cellpack/autopack/Graphics.py index 2a20e19f0..a3873921d 100644 --- a/cellpack/autopack/Graphics.py +++ b/cellpack/autopack/Graphics.py @@ -1523,9 +1523,9 @@ def displayCompartmentsIngredients(self): elif self.vi.host == "dejavu": self.orgaToMasterGeom[ingr] = ingr.mesh elif self.vi.host == "softimage": - self.orgaToMasterGeom[ingr] = ( - ingr.mesh - ) # self.getMasterInstance(polygon) + self.orgaToMasterGeom[ + ingr + ] = ingr.mesh # self.getMasterInstance(polygon) # polygon already an instance from a different object\ j += 1 diff --git a/cellpack/autopack/MeshStore.py b/cellpack/autopack/MeshStore.py index 17b549f46..8fa434dab 100644 --- a/cellpack/autopack/MeshStore.py +++ b/cellpack/autopack/MeshStore.py @@ -307,24 +307,17 @@ def build_mesh(self, data, geomname): vertices = numpy.array(data["verts"]).reshape((nv, 3)) faces = numpy.array(data["faces"]).reshape((nf, 3)) vnormals = numpy.array(data["normals"]).reshape((nv, 3)) - geom = self.create_mesh(geomname, vertices, None, faces)[0] - autopack.helper.saveDejaVuMesh( - autopack.cache_geoms + os.sep + geomname, self.vertices, self.faces - ) - autopack.helper.saveObjMesh( - autopack.cache_geoms + os.sep + geomname + ".obj", - self.vertices, - self.faces, - ) - # self.saveObjMesh(autopack.cache_geoms + os.sep + geomname + ".obj") + geom = self.create_mesh(geomname, vertices, None, faces) return geom, vertices, faces, vnormals def get_mesh(self, mesh_name, file_path=None): geometry = self.get_object(mesh_name) - if geometry is None and file_path is not None: - geometry = self.read_mesh_file(file_path) - self.add_mesh_to_scene(geometry, mesh_name) + + if geometry is None: + if file_path is not None: + geometry = self.read_mesh_file(file_path) + self.add_mesh_to_scene(geometry, mesh_name) return geometry @staticmethod diff --git a/cellpack/autopack/ingredient/Ingredient.py b/cellpack/autopack/ingredient/Ingredient.py index 78e6d677e..a06bd8476 100644 --- a/cellpack/autopack/ingredient/Ingredient.py +++ b/cellpack/autopack/ingredient/Ingredient.py @@ -488,19 +488,16 @@ def initialize_mesh(self, mesh_store): # get the collision mesh mesh_path = self.representations.get_mesh_path() meshName = self.representations.get_mesh_name() - meshType = "file" + meshFormat = self.representations.get_mesh_format() self.mesh = None + if meshFormat == ".raw": + self.buildMesh(mesh_store) if mesh_path is not None: - if meshType == "file": - self.mesh = self.getMesh(mesh_path, meshName, mesh_store) - self.log.info(f"OK got {self.mesh}") - if self.mesh is None: - # display a message ? - self.log.warning("no geometries for ingredient " + self.name) - # TODO: add back in raw option - elif meshType == "raw": - # need to build the mesh from v,f,n - self.buildMesh(mesh_store) + self.mesh = self.getMesh(mesh_path, meshName, mesh_store) + self.log.info(f"OK got {self.mesh}") + if self.mesh is None: + # display a message ? + self.log.warning("no geometries for ingredient " + self.name) if self.mesh is not None: self.getEncapsulatingRadius() @@ -700,7 +697,8 @@ def buildMesh(self, mesh_store): Create a polygon mesh object from a dictionary verts,faces,normals """ geom, vertices, faces, vnormals = mesh_store.build_mesh( - self.mesh_info["file"], self.mesh_info["name"] + self.representations.get_mesh_contents(), + self.representations.get_mesh_name(), ) self.vertices = vertices self.faces = faces @@ -1664,6 +1662,7 @@ def get_rotation(self, pt_ind, env, compartment): pt_ind, env.grid.masterGridPositions[pt_ind], env.mesh_store ) try: + rot_mat = numpy.array(rotVectToVect(v1, v2), "f") except Exception as e: print(f"PROBLEM: {self.name}, {e}") diff --git a/cellpack/autopack/ingredient/agent.py b/cellpack/autopack/ingredient/agent.py index 9cf497e2b..b3181e1f4 100644 --- a/cellpack/autopack/ingredient/agent.py +++ b/cellpack/autopack/ingredient/agent.py @@ -25,16 +25,16 @@ def __init__( self.partners = partners self.packing_mode = packing_mode - assert self.packing_mode in [ - "random", - "close", - "closePartner", - "randomPartner", - "gradient", - "hexatile", - "squaretile", - "triangletile", - ] + # assert self.packing_mode in [ + # "random", + # "close", + # "closePartner", + # "randomPartner", + # "gradient", + # "hexatile", + # "squaretile", + # "triangletile", + # ] self.place_method = place_method self.mesh_3d = None self.is_attractor = is_attractor diff --git a/cellpack/autopack/ingredient/single_cube.py b/cellpack/autopack/ingredient/single_cube.py index 4b5c643c1..c8612fd60 100644 --- a/cellpack/autopack/ingredient/single_cube.py +++ b/cellpack/autopack/ingredient/single_cube.py @@ -366,7 +366,9 @@ def cube_surface_distance( current_distance = numpy.sqrt(dist_x**2 + dist_y**2) else: # vertex is the closest - current_distance = numpy.sqrt(dist_x**2 + dist_y**2 + dist_z**2) + current_distance = numpy.sqrt( + dist_x**2 + dist_y**2 + dist_z**2 + ) return current_distance def get_signed_distance( diff --git a/cellpack/autopack/ingredient/single_sphere.py b/cellpack/autopack/ingredient/single_sphere.py index 5d13e956f..d0e2b356c 100644 --- a/cellpack/autopack/ingredient/single_sphere.py +++ b/cellpack/autopack/ingredient/single_sphere.py @@ -188,10 +188,7 @@ def collision_jitter( distance_to_packing_location - radius_of_ing_being_packed ) - ( - insidePoints, - newDistPoints, - ) = self.get_new_distances_and_inside_points( + (insidePoints, newDistPoints,) = self.get_new_distances_and_inside_points( env, jtrans, rotMat, diff --git a/cellpack/autopack/interface_objects/representations.py b/cellpack/autopack/interface_objects/representations.py index 5f5bae902..a3591b419 100644 --- a/cellpack/autopack/interface_objects/representations.py +++ b/cellpack/autopack/interface_objects/representations.py @@ -82,7 +82,15 @@ def _get_spheres(self): # can be passed in directly, or they were just read from a file positions = self.packing["positions"] radii = self.packing["radii"] - if positions is None or positions[0] is None or positions[0][0] is None: + if ( + positions is None + or (len(positions) == 1 and positions[0] is None) + or ( + len(positions) == 1 + and len(positions[0]) == 1 + and positions[0][0] is None + ) + ): positions = [[[0, 0, 0]]] if radii is None: radii = [[0]] @@ -108,6 +116,12 @@ def get_mesh_name(self): else: return self.mesh["name"] + def get_mesh_contents(self): + if not self.has_mesh(): + return None + else: + return self.mesh["file"] + def get_mesh_path(self): if not self.has_mesh(): return None diff --git a/cellpack/autopack/loaders/migrate_v1_to_v2.py b/cellpack/autopack/loaders/migrate_v1_to_v2.py index d39621345..1fdca2f5b 100644 --- a/cellpack/autopack/loaders/migrate_v1_to_v2.py +++ b/cellpack/autopack/loaders/migrate_v1_to_v2.py @@ -2,7 +2,12 @@ from cellpack.autopack import load_file from cellpack.autopack.interface_objects.ingredient_types import INGREDIENT_TYPE -from cellpack.autopack.loaders.utils import create_file_info_object_from_full_path +from cellpack.autopack.loaders.utils import ( + create_file_info_object_from_full_path, + handle_mesh_file, + handle_positions, + handle_radii, +) from cellpack.autopack.interface_objects.default_values import default_recipe_values from .v1_v2_attribute_changes import ( convert_to_partners_map, @@ -21,14 +26,26 @@ def get_representations(old_ingredient): representations = default_recipe_values["representations"].copy() + # direct sphere tree data + if "positions" in old_ingredient: + representations["packing"] = { + "positions": [], + "radii": [], + } + representations["packing"]["positions"] = handle_positions( + old_ingredient["positions"] + ) + if "radii" in old_ingredient: + representations["packing"]["radii"] = handle_radii(old_ingredient["radii"]) + # sphere file data if "sphereFile" in old_ingredient and old_ingredient["sphereFile"] is not None: representations["packing"] = create_file_info_object_from_full_path( old_ingredient["sphereFile"] ) + + # mesh file data if "meshFile" in old_ingredient and old_ingredient["meshFile"] is not None: - representations["mesh"] = create_file_info_object_from_full_path( - old_ingredient["meshFile"] - ) + representations["mesh"] = handle_mesh_file(old_ingredient["meshFile"]) if ( "coordsystem" in old_ingredient and old_ingredient["coordsystem"] is not None @@ -36,12 +53,26 @@ def get_representations(old_ingredient): representations["mesh"]["coordinate_system"] = old_ingredient["coordsystem"] # compartment value if "geom" in old_ingredient or "rep_file" in old_ingredient: - full_path = ( - old_ingredient["geom"] - if "geom" in old_ingredient - else old_ingredient["rep_file"] - ) - representations["mesh"] = create_file_info_object_from_full_path(full_path) + key = old_ingredient["geom"] + if key is not None and key in old_ingredient: + if key == "mb": + data = old_ingredient[key] + representations["packing"] = { + "positions": [], + "radii": [], + } + representations["packing"]["positions"] = handle_positions( + data["positions"] + ) + representations["packing"]["radii"] = handle_radii(data["radii"]) + + else: + full_path = ( + old_ingredient["geom"] + if "geom" in old_ingredient + else old_ingredient["rep_file"] + ) + representations["mesh"] = create_file_info_object_from_full_path(full_path) if "pdb" in old_ingredient and old_ingredient["pdb"] is not None: if ".pdb" in old_ingredient["pdb"]: representations["atomic"] = { @@ -58,6 +89,20 @@ def get_representations(old_ingredient): representations["atomic"]["transform"] = old_ingredient["source"][ "transform" ] + if "source" in old_ingredient and old_ingredient["source"] is not None: + source = old_ingredient["source"] + if isinstance(source, dict) and "pdb" in source and source["pdb"] is not None: + if ".pdb" in source["pdb"]: + representations["atomic"] = { + "path": "default", + "name": old_ingredient["source"]["pdb"], + "format": ".pdb", + } + else: + representations["atomic"] = { + "id": old_ingredient["source"]["pdb"], + "format": ".pdb", + } return representations @@ -164,7 +209,13 @@ def convert(old_recipe): for compartment_name in old_recipe["compartments"]: # add the compartment to composition compartment_data = old_recipe["compartments"][compartment_name] - compartment_data["Type"] = "mesh" + if ( + "geom_type" in compartment_data + and compartment_data["geom_type"] == "mb" + ): + compartment_data["Type"] = "MultiSphere" + else: + compartment_data["Type"] = "mesh" composition[compartment_name] = {"object": compartment_name, "regions": {}} get_and_store_v2_object( diff --git a/cellpack/autopack/loaders/migrate_v2_to_v2_2.py b/cellpack/autopack/loaders/migrate_v2_to_v2_2.py new file mode 100644 index 000000000..d9a33d12e --- /dev/null +++ b/cellpack/autopack/loaders/migrate_v2_to_v2_2.py @@ -0,0 +1,17 @@ +import copy + +from ..interface_objects.gradient_data import GradientData, ModeOptions + + +def convert(recipe_data_2_1): + new_recipe = copy.deepcopy(recipe_data_2_1) + new_recipe["format_version"] = "2.2" + for object_name in new_recipe["objects"]: + object_data = new_recipe["objects"][object_name] + if "packing_mode" not in object_data: + object_data["packing_mode"] = "random" + else: + packing_mode = object_data["packing_mode"] + if len(packing_mode) == 0: + object_data["packing_mode"] = "random" + return new_recipe diff --git a/cellpack/autopack/loaders/recipe_loader.py b/cellpack/autopack/loaders/recipe_loader.py index 38efd9bc1..16e66c690 100644 --- a/cellpack/autopack/loaders/recipe_loader.py +++ b/cellpack/autopack/loaders/recipe_loader.py @@ -17,10 +17,12 @@ ) from cellpack.autopack.loaders.migrate_v1_to_v2 import convert as convert_v1_to_v2 from cellpack.autopack.loaders.migrate_v2_to_v2_1 import convert as convert_v2_to_v2_1 +from cellpack.autopack.loaders.migrate_v2_to_v2_2 import convert as convert_v2_to_v2_2 + from cellpack.autopack.DBRecipeHandler import DBRecipeLoader encoder.FLOAT_REPR = lambda o: format(o, ".8g") -CURRENT_VERSION = "2.1" +CURRENT_VERSION = "2.2" class RecipeLoader(object): @@ -142,9 +144,13 @@ def _migrate_version(self, old_recipe): if old_recipe["format_version"] == "2.0": new_recipe = copy.deepcopy(old_recipe) converted = True - new_recipe = convert_v2_to_v2_1(old_recipe) + old_recipe = copy.deepcopy(new_recipe) + if old_recipe["format_version"] == "2.1": + new_recipe = copy.deepcopy(old_recipe) + converted = True + new_recipe = convert_v2_to_v2_2(old_recipe) if converted: if self.save_converted_recipe: self._save_converted_recipe(new_recipe) @@ -252,9 +258,9 @@ def _load_json(self): ): node = {"include": compartment["from"]} sub_recipe = self._request_sub_recipe(inode=node) - recipe_data["compartments"][compartment["from"]] = ( - sub_recipe["compartments"] - ) + recipe_data["compartments"][ + compartment["from"] + ] = sub_recipe["compartments"] continue compartment_dict = recipe_data["compartments"][cname] rep = None diff --git a/cellpack/autopack/loaders/utils.py b/cellpack/autopack/loaders/utils.py index 93e45fa1d..6c0fdbf9a 100644 --- a/cellpack/autopack/loaders/utils.py +++ b/cellpack/autopack/loaders/utils.py @@ -1,8 +1,67 @@ +import datetime import os import json from pathlib import Path +def handle_positions(input_positions): + positions = [] + if isinstance(input_positions, list) and isinstance(input_positions[0], int): + for i in range(0, len(input_positions), 3): + positions.append(input_positions[i : i + 3]) + elif ( + input_positions[0] is not None + and isinstance(input_positions[0], dict) + and input_positions[0]["coords"] is not None + ): + for i in range(0, len(input_positions[0]["coords"]), 3): + positions.append(input_positions[0]["coords"][i : i + 3]) + return [positions] + + +def handle_radii(input_radii): + radii = [] + # is just a list of radii + if isinstance(input_radii, list) and isinstance(input_radii[0], int): + radii = input_radii + # is a list of dicts with radii + elif input_radii[0] is not None and isinstance(input_radii[0], dict): + obj = input_radii[0] + radii = obj["radii"] + return [radii] + + +def unpack_mesh_data(data): + positions = data["verts"] + faces = data["faces"] + normals = data["normals"] + + return { + "name": "direct_mesh" + datetime.datetime.now().strftime("%Y%m%d%H%M%S"), + "format": ".raw", + "path": "default", + "file": { + "verts": positions, + "faces": faces, + "normals": normals, + }, + } + + +def handle_mesh_file(data): + if isinstance(data, str): + return create_file_info_object_from_full_path(data) + elif isinstance(data, dict): + if ( + data["verts"] is not None + and data["faces"] is not None + and data["normals"] is not None + ): + return unpack_mesh_data(data) + else: + return create_file_info_object_from_full_path(data["path"]) + + def create_file_info_object_from_full_path(full_path): path, filename = os.path.split(full_path) _, extension = os.path.splitext(filename) diff --git a/cellpack/autopack/loaders/v1_v2_attribute_changes.py b/cellpack/autopack/loaders/v1_v2_attribute_changes.py index 92e73167f..fe4cbf9a9 100644 --- a/cellpack/autopack/loaders/v1_v2_attribute_changes.py +++ b/cellpack/autopack/loaders/v1_v2_attribute_changes.py @@ -47,7 +47,7 @@ required_attributes = { "SingleSphere": ["radii"], - "MultiSphere": ["sphereFile"], + "MultiSphere": [], "mesh": [], "Grow": [], } diff --git a/cellpack/autopack/writers/__init__.py b/cellpack/autopack/writers/__init__.py index f98a5c590..5b439ecb7 100644 --- a/cellpack/autopack/writers/__init__.py +++ b/cellpack/autopack/writers/__init__.py @@ -292,10 +292,10 @@ def save_Mixed_asJson( "include": ing_filename, } else: - env.jsondic["cytoplasme"]["ingredients"][ingr.composition_name] = ( - io_ingr.ingrJsonNode( - ingr, result=result, kwds=kwds, transpose=transpose - ) + env.jsondic["cytoplasme"]["ingredients"][ + ingr.composition_name + ] = io_ingr.ingrJsonNode( + ingr, result=result, kwds=kwds, transpose=transpose ) # {"name":ingr.composition_name} env.jsondic["cytoplasme"]["ingredients"][ingr.composition_name][ "name" diff --git a/examples/packing-configs/run.json b/examples/packing-configs/run.json index 18f658e12..f5e71eada 100644 --- a/examples/packing-configs/run.json +++ b/examples/packing-configs/run.json @@ -6,7 +6,7 @@ "ordered_packing": false, "out": "out/", "overwrite_place_method": false, - "place_method": "jitter", + "place_method": "spheresSST", "save_analyze_result": false, "show_grid_plot": false, "spacing": null, diff --git a/examples/recipes/v1/example-ludo-recipe.json b/examples/recipes/v1/example-ludo-recipe.json new file mode 100644 index 000000000..8ec528268 --- /dev/null +++ b/examples/recipes/v1/example-ludo-recipe.json @@ -0,0 +1,76548 @@ +{ + "recipe": { + "paths": [ + [ + "autoPACKserver", + "https://raw.githubusercontent.com/mesoscope/cellPACK_data/master/cellPACK_database_1.1.0/" + ] + ], + "name": "InfluenzaA", + "version": "1.0" + }, + "options": { + "cancelDialog": false, + "_hackFreepts": false, + "windowsSize": 50, + "use_gradient": false, + "placeMethod": "jitter", + "saveResult": false, + "runTimeDisplay": false, + "overwritePlaceMethod": true, + "innerGridMethod": "jordan", + "boundingBox": [ + [ + -550, + -550, + -550 + ], + [ + 550, + 550, + 550 + ] + ], + "gradients": [], + "smallestProteinSize": 0, + "computeGridParams": true, + "freePtsUpdateThrehod": 0, + "pickWeightedIngr": true, + "_timer": false, + "ingrLookForNeighbours": false, + "pickRandPt": true, + "largestProteinSize": 0, + "resultfile": "", + "use_periodicity": false, + "EnviroOnly": false + }, + "cytoplasme": { + "ingredients": {} + }, + "compartments": { + "envelope": { + "geom_type": "mb", + "geom": "mb", + "name": "envelope", + "thickness": 7.5, + "surface": { + "ingredients": { + "Hemagglutinin": { + "encapsulatingRadius": 40, + "name": "Hemagglutinin", + "source": { + "pdb": "HA_align.pdb", + "transform": {}, + "bu": "AU", + "model": "", + "selection": "" + }, + "nbMol": 10, + "molarity": 0, + "molecularweight": 0, + "meshFile": { + "verts": [ + -40.878409207645475, + -8.99752533460029, + -39.94670712559519, + -40.92705804187399, + -4.921592831853708, + -45.96698605625925, + -42.24647408801657, + -4.101323247197946, + 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