diff --git a/.gitignore b/.gitignore index e59b7972..921d07f7 100644 --- a/.gitignore +++ b/.gitignore @@ -4,6 +4,7 @@ __pycache__/ *.pyc dist/ build/ +*.idea/ # coverage files htmlcov/ diff --git a/biosimulators_utils/combine/exec.py b/biosimulators_utils/combine/exec.py index ba4742ca..7087f140 100644 --- a/biosimulators_utils/combine/exec.py +++ b/biosimulators_utils/combine/exec.py @@ -6,6 +6,7 @@ :License: MIT """ + from ..archive.io import ArchiveWriter from ..archive.utils import build_archive_from_paths from ..config import get_config, Config # noqa: F401 @@ -240,6 +241,14 @@ def sed_doc_executer(doc, working_dir, base_out_path, rel_out_path=None, print('') + # handle smoldyn output/simularium conversion + # arch = SmoldynCombineArchive(rootpath=archive_tmp_dir) + # if arch.verify_smoldyn_in_manifest(): + # converter = SmoldynDataConverter(arch) + # simularium_fp = os.path.join(arch.rootpath, 'simularium_output') + # arch.simularium_filename = simularium_fp + # converter.generate_simularium_file() + if config.BUNDLE_OUTPUTS: print('Bundling outputs ...') diff --git a/biosimulators_utils/model_lang/smoldyn/simularium_converter.py b/biosimulators_utils/model_lang/smoldyn/simularium_converter.py new file mode 100644 index 00000000..cf72ecdb --- /dev/null +++ b/biosimulators_utils/model_lang/smoldyn/simularium_converter.py @@ -0,0 +1,340 @@ +"""Using the Biosimulators side of Smoldyn to generate a modelout.txt Smoldyn file for a specified OMEX/COMBINE archive which then + is used to generate a .simularium file for the given simulation. That .simularium file is then stored along with the log.yml and + report.{FORMAT} relative to the simulation. Remember: each simulation, while not inherently published, has the potential for publication + based purely on the simulation's ability to provide a valid OMEX/COMBINE archive. There exists (or should exist) an additional layer + of abstraction to then validate and verify the contents therein. +""" + + +# pragma: no cover + + +import os +import zipfile +from typing import Optional, Tuple, Dict, List, Union +from abc import ABC, abstractmethod +import numpy as np +import pandas as pd +from simulariumio import ( + CameraData, + UnitData, + MetaData, + DisplayData, + DISPLAY_TYPE, + BinaryWriter, +) +from simulariumio.smoldyn.smoldyn_data import InputFileData +from simulariumio.smoldyn import SmoldynConverter, SmoldynData +from simulariumio.filters import TranslateFilter +from simulariumio.data_objects.trajectory_data import TrajectoryData, AgentData +from biosimulators_utils.combine.io import CombineArchiveReader +from biosimulators_utils.archive.io import ArchiveReader + + +__all__ = [ + 'SmoldynCombineArchive', + 'BiosimulatorsDataConverter', + 'SmoldynDataConverter', +] + + +def extract_omex(zipped_path, output=None): + reader = ArchiveReader() + if output is None: + output = zipped_path.replace('.omex', '') + reader.run(zipped_path, output) + + +def __extract_omex(omex_filename, output_folder): + with zipfile.ZipFile(omex_filename, 'r') as zip_ref: + zip_ref.extractall(output_folder) + + +class SmoldynCombineArchive: + def __init__(self, + rootpath: str, + outputs_dirpath: Optional[str] = None, + model_output_filename: Optional[str] = None, + simularium_filename: Optional[str] = None, + name='my_combine_archive'): + """Object for handling the output of Smoldyn simulation data. An implementation of the abstract class + `SpatialCombineArchive`. """ + self.rootpath = rootpath + self.outputs_dirpath = outputs_dirpath + self.simularium_filename = simularium_filename or f'{name}_output_for_simularium' + self.paths = self.__get_all_archive_filepaths() + self.model_path = self.set_model_filepath() + + self.model_output_filename = model_output_filename \ + or self.model_path.replace('.txt', '') + 'out.txt' + self.paths['model_output_file'] = self.model_output_filename + + def __get_all_archive_filepaths(self) -> Dict[str, str]: + paths = {} + if os.path.exists(self.rootpath): + for root, _, files in os.walk(self.rootpath): + paths['root'] = root + for f in files: + fp = os.path.join(root, f) + paths[f] = fp + return paths + + def set_model_filepath(self, model_filename: Optional[str] = None) -> Union[str, None]: + model_filename = model_filename or 'model.txt' # default Smoldyn model name + for k in self.paths.keys(): + full_path = self.paths[k] + if model_filename in full_path: + return full_path + + def get_manifest_filepath(self) -> Union[List[str], str]: + """Read SmoldynCombineArchive manifest files. Return all filepaths containing the word 'manifest'. + + Returns: + :obj:`str`: path if there is just one manifest file, otherwise `List[str]` of manifest filepaths. + """ + manifest = [] + for v in list(self.paths.values()): + if 'manifest' in v: + manifest.append(v) + self.paths['manifest'] = v + return manifest if len(manifest) > 1 else manifest[0] + + def verify_smoldyn_in_manifest(self) -> bool: + """Pass the return value of `self.get_manifest_filepath()` into a new instance of `CombineArchiveReader` + such that the string manifest object tuples are evaluated for the presence of `smoldyn`. + + Returns: + `bool`: Whether there exists a smoldyn model in the archive based on the archive's manifest. + """ + manifest = self.get_manifest_filepath() + reader = CombineArchiveReader() + manifest_contents = [c.to_tuple() for c in reader.read_manifest(manifest)] + model_info = manifest_contents[0][1] + return 'smoldyn' in model_info + + +class BiosimulatorsDataConverter(ABC): + def __init__(self, archive: SmoldynCombineArchive): + """This class serves as the abstract interface for a simulator-specific implementation + of utilities through which the user may convert Biosimulators outputs to a valid simularium File. + + Args: + :obj:`archive`:(`SmoldynCombineArchive`): instance of a `SmoldynCombineArchive` object. + """ + self.archive = archive + self.has_smoldyn = self.archive.verify_smoldyn_in_manifest() + + @abstractmethod + def generate_output_data_object( + self, + file_data: InputFileData, + display_data: Optional[Dict[str, DisplayData]] = None, + spatial_units="nm", + temporal_units="ns", + ): + """Generate a data object to fit the simulariumio.TrajectoryData interface. + """ + pass + + @abstractmethod + def translate_data_object(self, data_object, box_size, n_dim) -> TrajectoryData: + """Create a mirrored negative image of a distribution and apply it to 3dimensions if + AND ONLY IF it contains all non-negative values. + """ + pass + + @abstractmethod + def generate_simularium_file( + self, + simularium_filename: str, + box_size: float, + spatial_units="nm", + temporal_units="ns", + n_dim=3, + display_data: Optional[Dict[str, DisplayData]] = None + ) -> None: + """Create a data_object, optionally translate it, convert to simularium, and save. + """ + pass + + @staticmethod + def prepare_simularium_fp(**simularium_config) -> str: + """Generate a simularium dir and joined path if not using the init object. + + Kwargs: + (obj):`**simularium_config`: keys are 'simularium_dirpath' and 'simularium_fname' + + Returns: + (obj):`str`: complete simularium filepath + """ + dirpath = simularium_config.get('simularium_dirpath') + if not os.path.exists(dirpath): + os.mkdir(dirpath) + return os.path.join(dirpath, simularium_config.get('simularium_fname')) + + def prepare_agent_data(self) -> AgentData: + """Create a new instance of an `AgentData` object following the specifications of the simulation within the + relative combine archive. + """ + pass + + @staticmethod + def generate_metadata_object(box_size: np.ndarray[int], camera_data: CameraData) -> MetaData: + return MetaData(box_size=box_size, camera_defaults=camera_data) + + @staticmethod + def generate_camera_data_object( + position: np.ndarray, + look_position: np.ndarray, + up_vector: np.ndarray + ) -> CameraData: + return CameraData(position=position, look_at_position=look_position, up_vector=up_vector) + + @staticmethod + def generate_display_data_object( + name: str, + radius: float, + display_type=DISPLAY_TYPE.SPHERE, + obj_color: Optional[str] = None, + ) -> DisplayData: + return DisplayData( + name=name, + radius=radius, + display_type=display_type, + color=obj_color + ) + + def generate_display_data_object_dict(self, agent_names: List[Tuple[str, str, float, str]]) -> Dict[str, DisplayData]: + """Generate a display object dict. + + Args: + agent_names: `List[Tuple[str, str, float]]` -> a list of tuples defining the Display Data configuration parameters.\n + The Tuple is expected to be as such: [(`agent_name: str`, `display_name: str`, `radius: float`, `color`: `str`)] + + Returns: + `Dict[str, DisplayData]` + """ + data = {} + for name in agent_names: + data[name[0]] = self.generate_display_data_object( + name=name[0], + radius=name[2], + obj_color=name[3] + ) + return data + + @staticmethod + def save_simularium_file( + data: Union[SmoldynData, TrajectoryData], + simularium_filename, + ) -> None: + """Takes in either a `SmoldynData` or `TrajectoryData` instance and saves a simularium file based on it + with the name of `simularium_filename`. If none is passed, the file will be saved in `self.archive.rootpath` + + Args: + data(:obj:`Union[SmoldynData, TrajectoryData]`): data object to save. + simularium_filename(:obj:`str`): `Optional`: name by which to save the new simularium file. If None is + passed, will default to `self.archive.rootpath/self.archive.simularium_filename` + """ + BinaryWriter.save( + data, + simularium_filename, + validate_ids=True + ) + + def generate_input_file_data_object(self, model_output_file: Optional[str] = None) -> InputFileData: + """Generates a new instance of `simulariumio.data_model.InputFileData` based on + `self.archive.model_output_filename` (which itself is derived from the model file) if no `model_output_file` + is passed. + + Args: + model_output_file(:obj:`str`): `Optional`: file on which to base the `InputFileData` instance. + Returns: + (:obj:`InputFileData`): simulariumio input file data object based on `self.archive.model_output_filename` + + """ + model_output_file = model_output_file or self.archive.model_output_filename + return InputFileData(model_output_file) + + +class SmoldynDataConverter(BiosimulatorsDataConverter): + def __init__(self, archive: SmoldynCombineArchive): + """General class for converting Smoldyn output (modelout.txt) to .simularium. Checks the passed archive object + directory for a `modelout.txt` file (standard Smoldyn naming convention) and runs the simulation by default if + not. + + Args: + archive (:obj:`SmoldynCombineArchive`): instance of a `SmoldynCombineArchive` object. + """ + super().__init__(archive) + + def read_model_output_dataframe(self) -> pd.DataFrame: + colnames = ['mol_name', 'x', 'y', 'z', 't'] + return pd.read_csv(self.archive.model_output_filename, sep=" ", header=None, skiprows=1, names=colnames) + + def write_model_output_dataframe_to_csv(self, save_fp: str) -> None: + df = self.read_model_output_dataframe() + return df.to_csv(save_fp) + + def generate_output_data_object( + self, + file_data: InputFileData, + display_data: Optional[Dict[str, DisplayData]] = None, + meta_data: Optional[MetaData] = None, + spatial_units="nm", + temporal_units="ns", + ) -> SmoldynData: + """Generate a new instance of `SmoldynData`. If passing `meta_data`, please create a new `MetaData` instance + using the `self.generate_metadata_object` interface of this same class. + + Args: + file_data: (:obj:`InputFileData`): `simulariumio.InputFileData` instance based on model output. + display_data: (:obj:`Dict[Dict[str, DisplayData]]`): `Optional`: if passing this parameter, please + use the `self.generate_display_object_dict` interface of this same class. + meta_data: (:obj:`Metadata`): new instance of `Metadata` object. If passing this parameter, please use the + `self.generate_metadata_object` interface method of this same class. + spatial_units: (:obj:`str`): spatial units by which to measure this simularium output. Defaults to `nm`. + temporal_units: (:obj:`str`): time units to base this simularium instance on. Defaults to `ns`. + + Returns: + :obj:`SmoldynData` + """ + return SmoldynData( + smoldyn_file=file_data, + spatial_units=UnitData(spatial_units), + time_units=UnitData(temporal_units), + display_data=display_data, + meta_data=meta_data + ) + + def translate_data_object(self, data_object: SmoldynData, box_size: float, n_dim=3) -> TrajectoryData: + c = SmoldynConverter(data_object) + translation_magnitude = -box_size / 2 + return c.filter_data([ + TranslateFilter( + translation_per_type={}, + default_translation=translation_magnitude * np.ones(n_dim) + ), + ]) + + def generate_simularium_file( + self, + box_size=1., + spatial_units="nm", + temporal_units="ns", + n_dim=3, + simularium_filename: Optional[str] = None, + display_data: Optional[Dict[str, DisplayData]] = None + ) -> None: + input_file = self.generate_input_file_data_object() + data = self.generate_output_data_object( + file_data=input_file, + display_data=display_data, + spatial_units=spatial_units, + temporal_units=temporal_units + ) + translated = self.translate_data_object(data, box_size, n_dim) + simularium_filename = simularium_filename \ + or os.path.join(self.archive.rootpath, self.archive.simularium_filename) + self.save_simularium_file(translated, simularium_filename) + print('New Simularium file generated!!') diff --git a/biosimulators_utils/model_lang/smoldyn/utils.py b/biosimulators_utils/model_lang/smoldyn/utils.py index f1262e86..36c30770 100644 --- a/biosimulators_utils/model_lang/smoldyn/utils.py +++ b/biosimulators_utils/model_lang/smoldyn/utils.py @@ -6,18 +6,25 @@ :License: MIT """ + from ...config import Config # noqa: F401 from ...sedml.data_model import (SedDocument, ModelAttributeChange, Variable, # noqa: F401 Symbol, Simulation, UniformTimeCourseSimulation, Algorithm, Task) from ...utils.core import flatten_nested_list_of_strings -from .validation import validate_model +from .validation import generate_model_validation_object, validate_model from smoldyn.biosimulators.utils import read_simulation +from ..smoldyn.simularium_converter import SmoldynDataConverter, SmoldynCombineArchive import os import re import types # noqa: F401 +from typing import Optional, List # noqa: F401 + -__all__ = ['get_parameters_variables_outputs_for_simulation'] +__all__ = [ + 'get_parameters_variables_outputs_for_simulation', + 'generate_new_simularium_file', +] def get_parameters_variables_outputs_for_simulation(model_filename, model_language, simulation_type, algorithm_kisao_id=None, @@ -195,3 +202,46 @@ def get_parameters_variables_outputs_for_simulation(model_filename, model_langua )) return (params, [sim], vars, []) + + +# pragma: no cover +def generate_new_simularium_file(archive_rootpath: str, + simularium_filename: Optional[str] = None, + save_output_df: bool = False) -> None: + """Generate a new `.simularium` file based on the `model.txt` in the passed-archive rootpath using the above + validation method. Raises an `Exception` if there are errors present. + + Args: + archive_rootpath (:obj:`str`): Parent dirpath relative to the model.txt file. + simularium_filename (:obj:`str`): `Optional`: Desired save name for the simularium file to be saved + in the `archive_rootpath`. Defaults to `None`. + save_output_df (:obj:`bool`): Whether to save the modelout.txt contents as a pandas df in csv form. Defaults + to `False`. + + Returns: + None + """ + archive = SmoldynCombineArchive(rootpath=archive_rootpath, name=simularium_filename) + model_validation = generate_model_validation_object(archive) + if model_validation.errors: + raise ValueError(f'There are errors involving your model file:\n{model_validation.errors}\nPlease adjust your model file.') + simulation = model_validation.simulation + if not os.path.exists(archive.model_output_filename): + print('Running simulation...') + simulation.runSim() + print('Simulation Complete...') + + for root, _, files in os.walk(archive.rootpath): + for f in files: + if f.endswith('.txt') and 'model' not in f: + f = os.path.join(root, f) + os.rename(f, archive.model_output_filename) + + converter = SmoldynDataConverter(archive) + + if save_output_df: + df = converter.read_model_output_dataframe() + csv_fp = archive.model_output_filename.replace('txt', 'csv') + df.to_csv(csv_fp) + + return converter.generate_simularium_file(simularium_filename=simularium_filename) diff --git a/biosimulators_utils/model_lang/smoldyn/validation.py b/biosimulators_utils/model_lang/smoldyn/validation.py index 86c7eea8..a59e515c 100644 --- a/biosimulators_utils/model_lang/smoldyn/validation.py +++ b/biosimulators_utils/model_lang/smoldyn/validation.py @@ -6,9 +6,11 @@ :License: MIT """ -from ...config import Config # noqa: F401 -from ...log.data_model import StandardOutputErrorCapturerLevel # noqa: E402 -from ...log.utils import StandardOutputErrorCapturer # noqa: E402 +import smoldyn # noqa: F401 +from biosimulators_utils.model_lang.smoldyn.simularium_converter import SmoldynCombineArchive +from biosimulators_utils.config import Config # noqa: F401 +from biosimulators_utils.log.data_model import StandardOutputErrorCapturerLevel # noqa: E402 +from biosimulators_utils.log.utils import StandardOutputErrorCapturer # noqa: E402 from smoldyn.biosimulators.combine import ( # noqa: E402 read_smoldyn_simulation_configuration, disable_smoldyn_graphics_in_simulation_configuration, @@ -17,6 +19,15 @@ ) import os # noqa: E402 import tempfile # noqa: E402 +from typing import Tuple, List + + +class ModelValidation: + def __init__(self, validation: Tuple[List[str], List[str], Tuple[smoldyn.Simulation, List[str]]]): + self.errors = validation[0] + self.warnings = validation[1] + self.simulation = validation[2][0] + self.config = validation[2][1] def validate_model(filename, name=None, config=None): @@ -66,3 +77,18 @@ def validate_model(filename, name=None, config=None): errors.append(['`filename` must be a path to a file, not `{}`.'.format(filename or '')]) return (errors, warnings, (model, config)) + + +def generate_model_validation_object(archive: SmoldynCombineArchive) -> ModelValidation: + """Generate an instance of `ModelValidation` based on the output of `archive.model_path` + with above `validate_model` method. + + Args: + archive: (:obj:`CombineArchive`): Instance of `CombineArchive` to generate model validation on. + + Returns: + :obj:`ModelValidation` + """ + validation_info = validate_model(archive.model_path) + validation = ModelValidation(validation_info) + return validation diff --git a/biosimulators_utils/viz/io.py b/biosimulators_utils/viz/io.py index 3aeb86bb..c399614a 100644 --- a/biosimulators_utils/viz/io.py +++ b/biosimulators_utils/viz/io.py @@ -21,7 +21,7 @@ __all__ = ['write_plot_2d', 'write_plot_3d'] -def write_plot_2d(plot, data_generator_results, base_path, rel_path, format=VizFormat.pdf, style='seaborn-paper'): +def write_plot_2d(plot, data_generator_results, base_path, rel_path, format=VizFormat.pdf, style='seaborn-v0_8-bright'): """ Generate a 2D plot Args: @@ -102,7 +102,7 @@ def write_plot_2d(plot, data_generator_results, base_path, rel_path, format=VizF def write_plot_3d(plot, data_generator_results, base_path, rel_path, format=VizFormat.pdf, - style='seaborn-paper', + style='seaborn-v0_8-bright', colormaps=[ColorMap.viridis, ColorMap.plasma, ColorMap.inferno, ColorMap.magma, ColorMap.cividis]): """ Generate a 3D plot diff --git a/docs-src/conf.py b/docs-src/conf.py index f48fd90b..c9184edb 100644 --- a/docs-src/conf.py +++ b/docs-src/conf.py @@ -42,7 +42,7 @@ 'sphinx.ext.autodoc', 'sphinx.ext.linkcode', 'sphinx.ext.napoleon', - 'sphinxprettysearchresults', + # 'sphinxprettysearchresults', ] # Add any paths that contain templates here, relative to this directory. diff --git a/requirements.optional.txt b/requirements.optional.txt index 87ce4dc1..d28f5af7 100644 --- a/requirements.optional.txt +++ b/requirements.optional.txt @@ -23,6 +23,10 @@ python_libsbml [smoldyn] smoldyn >= 2.66 +# simulariumio + +[simularium] +simulariumio ################################# ## Visualization formats diff --git a/tests/fixtures/Caravagna-J-Theor-Biol-2010-tumor-suppressive-oscillations.omex b/tests/fixtures/Caravagna-J-Theor-Biol-2010-tumor-suppressive-oscillations.omex new file mode 100644 index 00000000..8f807fa2 Binary files /dev/null and b/tests/fixtures/Caravagna-J-Theor-Biol-2010-tumor-suppressive-oscillations.omex differ diff --git a/tests/fixtures/smoldyn/minE_Andrews_0523/manifest.xml b/tests/fixtures/smoldyn/minE_Andrews_0523/manifest.xml new file mode 100644 index 00000000..e085a3a2 --- /dev/null +++ b/tests/fixtures/smoldyn/minE_Andrews_0523/manifest.xml @@ -0,0 +1,5 @@ + + + + + diff --git a/tests/fixtures/smoldyn/minE_Andrews_0523/minE_Andrews_0523.simularium b/tests/fixtures/smoldyn/minE_Andrews_0523/minE_Andrews_0523.simularium new file mode 100644 index 00000000..d0e6e3fa Binary files /dev/null and b/tests/fixtures/smoldyn/minE_Andrews_0523/minE_Andrews_0523.simularium differ diff --git a/tests/fixtures/smoldyn/minE_Andrews_0523/model.txt b/tests/fixtures/smoldyn/minE_Andrews_0523/model.txt new file mode 100644 index 00000000..f894a4c5 --- /dev/null +++ b/tests/fixtures/smoldyn/minE_Andrews_0523/model.txt @@ -0,0 +1,115 @@ +# File Min1.txt, by Steve Andrews, 11/2009. +# E. coli Min system, based on Huang, Meir, Wingreen (HMW) +# This file is HMW system exactly, plus surface diffusion +# units are micron, second + +define D_D 2.5 # MinD diffusion coefficient (um^2/s) +define D_E 2.5 # MinE diffusion coefficient (um^2/s) +define D_d 0.01 # MinD_ATP(front) diff. coeff. (um^2/s) +define D_de 0.01 # MinDMinE(front) diff. coeff. (um^2/s) +define SIGMA_D_D2T 1 # MinD phosphorylation rate (s^-1) +define SIGMA_D 0.025 # MinD_ATP adsorption coeff. (um/s) +define SIGMA_dD 0.0015 # cooperative adsorption coeff. (um^3/s) +define SIGMA_de 0.7 # desorption rate of MinDMinE (s^-1) +define SIGMA_E 0.093 # MinE binding to surface-bound MinD (um^3/s) + +define UNBINDRAD 0.01 # MinD separation on surface (um) + +define R 0.5 # cell radius +define L_PARAM 2 # half of cell length +define L_PARAM2 1.5 # half of cell length minus radius + +define NUMBER_MIND 4000 # number of MinD in cell +define NUMBER_MINE 1400 # number of MinE in cell + +define TIME_STOP 10 # stopping time + +#define KICK_START 1 # start with MinD_ATP at an end + +random_seed 1 + +graphics opengl +graphic_iter 100 + +#tiff_name movie/MinMovie +#tiff_iter 200 +#tiff_min 1 +#tiff_max 200 + +dim 3 +boundaries 0 -L_PARAM L_PARAM +boundaries 1 -R R +boundaries 2 -R R +frame_thickness 0 +time_start 0 +time_stop TIME_STOP +time_step 0.002 # 2 millisecond time step + +accuracy 5 +molperbox 4 + +species MinD_ATP +species MinD_ADP +species MinE +species MinDMinE + +molecule_lists list1 list2 list3 list4 list5 +mol_list MinD_ATP(soln) list1 +mol_list MinD_ATP(front) list2 +mol_list MinD_ADP(all) list3 +mol_list MinE(all) list4 +mol_list MinDMinE(all) list5 + +difc MinD_ATP(solution) D_D +difc MinD_ATP(front) D_d +difc MinD_ADP(solution) D_D +difc MinE(solution) D_E +difc MinDMinE(front) D_de + +color MinD_ATP(soln) 0 0 0.6 # MinD_ATP(solution) is dark blue +color MinD_ATP(front) 0 0.6 0 # MinD_ATP(front) is dark green +color MinD_ADP(soln) 0.4 0.6 1 # MinD_ADP is light blue +color MinE(soln) 1 0 0 # MinE is red +color MinDMinE(front) 0.2 1 0.2 # MinDMinE is bright green +display_size all(solution) 2 +display_size all(front) 4 + +start_surface membrane +action both all reflect +rate MinD_ATP fsoln front SIGMA_D # reaction 1a +polygon both edge +panel cylinder -L_PARAM2 0 0 L_PARAM2 0 0 -R 20 10 cyl0 +panel hemi -L_PARAM2 0 0 -R 1 0 0 20 5 hemi0 +panel hemi L_PARAM2 0 0 -R -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + +reaction rxn1b MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) SIGMA_dD +product_placement rxn1b unbindrad UNBINDRAD +reaction rxn1c MinD_ATP(fsoln) + MinDMinE(front) -> MinD_ATP(front) + MinDMinE(front) SIGMA_dD +product_placement rxn1c unbindrad UNBINDRAD +reaction rxn2 MinE(fsoln) + MinD_ATP(front) -> MinDMinE(front) SIGMA_E +reaction rxn3 MinDMinE(front) -> MinD_ADP(fsoln) + MinE(fsoln) SIGMA_de +reaction rxn4 MinD_ADP -> MinD_ATP SIGMA_D_D2T + +ifundefine KICK_START + surface_mol NUMBER_MIND MinD_ATP(front) membrane all all +else + surface_mol NUMBER_MIND MinD_ATP(front) membrane hemi hemi1 +endif +compartment_mol NUMBER_MINE MinE cell + + +output_files FILEROOTout.txt +cmd i 0 TIME_STOP 1 executiontime FILEROOTout.txt +cmd i 0 TIME_STOP 1 listmols FILEROOTout.txt + +end_file + diff --git a/tests/fixtures/smoldyn/minE_Andrews_0523/modelout.txt b/tests/fixtures/smoldyn/minE_Andrews_0523/modelout.txt new file mode 100644 index 00000000..d49a9281 --- /dev/null +++ b/tests/fixtures/smoldyn/minE_Andrews_0523/modelout.txt @@ -0,0 +1,45817 @@ +0 0 +MinD_ATP(front) 1.25018 0.0934085 -0.491197 4000 +MinD_ATP(front) 1.65877 -0.0145141 0.473901 3999 +MinD_ATP(front) -1.32923 -0.189002 -0.462902 3998 +MinD_ATP(front) 0.782659 0.496609 0.0581333 3997 +MinD_ATP(front) 0.708305 -0.49303 -0.0831933 3996 +MinD_ATP(front) -1.18416 -0.402923 -0.296063 3995 +MinD_ATP(front) 1.5713 -0.307229 0.387977 3994 +MinD_ATP(front) 1.12553 -0.381962 0.322653 3993 +MinD_ATP(front) -1.59498 -0.206386 -0.445402 3992 +MinD_ATP(front) -0.511898 -0.153374 -0.475896 3991 +MinD_ATP(front) -0.010083 -0.321441 0.382982 3990 +MinD_ATP(front) 1.8535 -0.151994 0.319269 3989 +MinD_ATP(front) 1.45848 0.236818 -0.44036 3988 +MinD_ATP(front) 0.216405 -0.476553 0.151319 3987 +MinD_ATP(front) -0.143462 0.45188 0.214021 3986 +MinD_ATP(front) 0.11921 0.496129 0.0620986 3985 +MinD_ATP(front) -1.4422 -0.448712 0.220585 3984 +MinD_ATP(front) -1.87148 0.0980381 0.319984 3983 +MinD_ATP(front) -1.31948 0.412952 -0.281905 3982 +MinD_ATP(front) 0.359576 -0.317325 -0.3864 3981 +MinD_ATP(front) 1.83525 -0.331495 -0.166494 3980 +MinD_ATP(front) -0.109105 -0.410173 0.285933 3979 +MinD_ATP(front) 1.58916 -0.154085 0.467235 3978 +MinD_ATP(front) 1.0885 0.251299 -0.43226 3977 +MinD_ATP(front) 0.578685 -0.392276 0.310031 3976 +MinD_ATP(front) -1.82701 0.378097 0.010471 3975 +MinD_ATP(front) -0.916116 0.393852 0.308027 3974 +MinD_ATP(front) -0.0851253 0.35389 -0.353217 3973 +MinD_ATP(front) 1.75944 0.199915 -0.377792 3972 +MinD_ATP(front) 0.621213 0.478567 -0.144824 3971 +MinD_ATP(front) -0.369514 -0.221464 -0.448279 3970 +MinD_ATP(front) -0.189794 -0.317148 0.386545 3969 +MinD_ATP(front) -0.604142 0.458785 -0.198786 3968 +MinD_ATP(front) -1.56233 0.360807 0.340489 3967 +MinD_ATP(front) -0.550317 -0.487852 0.109546 3966 +MinD_ATP(front) 1.36412 0.490186 0.0985802 3965 +MinD_ATP(front) 0.613148 0.0429042 0.498156 3964 +MinD_ATP(front) 1.28433 -0.37891 0.326232 3963 +MinD_ATP(front) 1.98263 0.0895327 -0.0951323 3962 +MinD_ATP(front) 0.584463 -0.413282 0.281421 3961 +MinD_ATP(front) -1.27403 -0.481317 0.135403 3960 +MinD_ATP(front) 1.91699 -0.251624 0.113149 3959 +MinD_ATP(front) -0.131639 -0.377931 0.327366 3958 +MinD_ATP(front) -1.3781 0.381418 0.323297 3957 +MinD_ATP(front) 0.599772 -0.132022 -0.482255 3956 +MinD_ATP(front) -1.41281 0.465151 0.183398 3955 +MinD_ATP(front) 1.98839 0.0514824 0.0939411 3954 +MinD_ATP(front) -0.500095 0.351449 0.355646 3953 +MinD_ATP(front) -1.48136 0.138248 0.480507 3952 +MinD_ATP(front) 0.77584 0.337585 0.368832 3951 +MinD_ATP(front) -1.13543 0.146745 -0.477981 3950 +MinD_ATP(front) 1.50382 -0.214021 0.451863 3949 +MinD_ATP(front) 1.98507 0.0933082 -0.0774446 3948 +MinD_ATP(front) -0.0441536 -0.499167 -0.0288421 3947 +MinD_ATP(front) -1.96729 -0.0967495 -0.14926 3946 +MinD_ATP(front) -0.809134 -0.0514831 0.497342 3945 +MinD_ATP(front) -1.39794 -0.305216 -0.396034 3944 +MinD_ATP(front) -1.38464 -0.1329 -0.482014 3943 +MinD_ATP(front) -0.813591 0.133303 0.481903 3942 +MinD_ATP(front) 0.896944 -0.206531 -0.455351 3941 +MinD_ATP(front) 1.48872 0.395993 0.30527 3940 +MinD_ATP(front) -1.8357 -0.346542 -0.131201 3939 +MinD_ATP(front) 1.77883 -0.341804 -0.23542 3938 +MinD_ATP(front) 1.988 0.017409 0.107474 3937 +MinD_ATP(front) -1.96405 0.132215 -0.131061 3936 +MinD_ATP(front) 1.93313 0.219443 -0.119359 3935 +MinD_ATP(front) -1.01407 -0.474365 -0.158044 3934 +MinD_ATP(front) 0.431628 -0.338883 -0.367638 3933 +MinD_ATP(front) -1.58203 0.292261 -0.39731 3932 +MinD_ATP(front) 1.18813 -0.406824 -0.290679 3931 +MinD_ATP(front) -0.184006 -0.290037 -0.407282 3930 +MinD_ATP(front) 1.5228 -0.156841 0.474216 3929 +MinD_ATP(front) 1.61812 -0.466102 0.137101 3928 +MinD_ATP(front) 0.195159 0.493151 0.0824739 3927 +MinD_ATP(front) -1.20746 -0.498932 -0.0326647 3926 +MinD_ATP(front) -1.31734 0.223992 -0.447021 3925 +MinD_ATP(front) 0.428659 -0.0221749 -0.499508 3924 +MinD_ATP(front) 1.3086 0.440473 0.236609 3923 +MinD_ATP(front) 0.170997 0.49506 0.0701098 3922 +MinD_ATP(front) -1.25677 -0.364867 0.341865 3921 +MinD_ATP(front) -1.39067 0.178362 0.467105 3920 +MinD_ATP(front) -1.76542 -0.0966861 0.412556 3919 +MinD_ATP(front) 1.97897 0.0738426 0.123042 3918 +MinD_ATP(front) -0.0985846 0.0690426 0.49521 3917 +MinD_ATP(front) 1.23902 0.38677 0.316873 3916 +MinD_ATP(front) 1.02423 -0.499985 -0.00387745 3915 +MinD_ATP(front) -1.16003 0.342972 0.363827 3914 +MinD_ATP(front) 1.21862 0.272526 0.419201 3913 +MinD_ATP(front) -0.778383 0.457877 -0.20087 3912 +MinD_ATP(front) 0.378866 -0.353255 0.353852 3911 +MinD_ATP(front) 1.79047 -0.373119 0.16251 3910 +MinD_ATP(front) -0.63011 0.00565249 -0.499968 3909 +MinD_ATP(front) 1.52784 0.472607 0.160832 3908 +MinD_ATP(front) -0.963066 -0.470089 -0.170343 3907 +MinD_ATP(front) 0.290823 0.0416909 -0.498259 3906 +MinD_ATP(front) -0.136824 -0.493618 0.0796318 3905 +MinD_ATP(front) -0.798529 0.0448397 0.497985 3904 +MinD_ATP(front) 0.572041 0.0888003 -0.492051 3903 +MinD_ATP(front) -1.77006 -0.209518 -0.364923 3902 +MinD_ATP(front) 1.17295 -0.491563 0.0914649 3901 +MinD_ATP(front) -1.05856 -0.384545 0.319571 3900 +MinD_ATP(front) -1.93182 -0.228243 0.106947 3899 +MinD_ATP(front) -0.872778 -0.376598 0.328898 3898 +MinD_ATP(front) -0.367213 0.0542983 0.497043 3897 +MinD_ATP(front) 1.78235 0.378926 -0.163383 3896 +MinD_ATP(front) -0.9629 -0.436841 -0.243248 3895 +MinD_ATP(front) -1.3562 -0.400613 0.299181 3894 +MinD_ATP(front) 0.0408488 0.151747 0.476417 3893 +MinD_ATP(front) 1.1813 -0.486016 -0.117422 3892 +MinD_ATP(front) -1.68116 0.150966 -0.440896 3891 +MinD_ATP(front) 1.93406 -0.0302568 -0.246326 3890 +MinD_ATP(front) 0.94301 -0.274501 -0.41791 3889 +MinD_ATP(front) 0.446756 0.228657 0.444653 3888 +MinD_ATP(front) 1.73293 0.32416 -0.301101 3887 +MinD_ATP(front) 1.0865 -0.0433647 0.498116 3886 +MinD_ATP(front) -0.598282 -0.473776 0.159801 3885 +MinD_ATP(front) -0.0838627 -0.207424 -0.454945 3884 +MinD_ATP(front) -0.490262 -0.0150204 0.499774 3883 +MinD_ATP(front) 0.224755 -0.469416 -0.172188 3882 +MinD_ATP(front) -0.401812 0.452887 -0.21188 3881 +MinD_ATP(front) 1.19754 0.392289 -0.310016 3880 +MinD_ATP(front) -1.12967 0.212144 0.452764 3879 +MinD_ATP(front) -1.65374 0.429314 -0.205068 3878 +MinD_ATP(front) -1.15841 0.222138 -0.447945 3877 +MinD_ATP(front) 0.630644 0.456037 0.205013 3876 +MinD_ATP(front) -0.948892 -0.379821 0.325171 3875 +MinD_ATP(front) -0.937963 -0.328966 -0.376539 3874 +MinD_ATP(front) 0.462744 -0.456986 -0.202888 3873 +MinD_ATP(front) 0.980928 0.39674 -0.304299 3872 +MinD_ATP(front) -0.660591 0.207467 -0.454926 3871 +MinD_ATP(front) -1.72217 -0.420577 0.154129 3870 +MinD_ATP(front) -0.903822 -0.260043 -0.427057 3869 +MinD_ATP(front) -0.87703 0.499009 0.0314615 3868 +MinD_ATP(front) 1.44652 0.136736 -0.48094 3867 +MinD_ATP(front) -1.35561 -0.068031 -0.49535 3866 +MinD_ATP(front) -1.47687 0.499847 -0.0123741 3865 +MinD_ATP(front) -1.01014 0.283786 -0.411662 3864 +MinD_ATP(front) -0.77749 0.466886 -0.178934 3863 +MinD_ATP(front) -1.60882 -0.448105 -0.19329 3862 +MinD_ATP(front) -0.0998615 0.418971 0.272879 3861 +MinD_ATP(front) -0.187269 -0.0381375 -0.498543 3860 +MinD_ATP(front) 1.39614 0.353429 0.353678 3859 +MinD_ATP(front) -1.24238 0.37352 0.33239 3858 +MinD_ATP(front) -0.622389 0.454259 -0.208922 3857 +MinD_ATP(front) 1.45916 -0.496705 -0.0573048 3856 +MinD_ATP(front) 1.24165 0.292954 -0.405189 3855 +MinD_ATP(front) -0.422459 -0.494962 0.0707976 3854 +MinD_ATP(front) -1.19407 -0.4463 0.225425 3853 +MinD_ATP(front) 1.40253 -0.471236 -0.167142 3852 +MinD_ATP(front) 1.20836 -0.161603 -0.473164 3851 +MinD_ATP(front) -1.80834 0.380518 0.10066 3850 +MinD_ATP(front) 1.77199 0.0977377 -0.408003 3849 +MinD_ATP(front) 0.012737 0.0621528 0.496122 3848 +MinD_ATP(front) 1.85188 -0.0846223 0.344993 3847 +MinD_ATP(front) -1.6656 0.470625 -0.0330114 3846 +MinD_ATP(front) -0.416817 0.33988 -0.366718 3845 +MinD_ATP(front) 0.42303 0.251235 0.432298 3844 +MinD_ATP(front) -1.53601 -0.0632517 0.494674 3843 +MinD_ATP(front) -1.72544 -0.22809 -0.383601 3842 +MinD_ATP(front) -0.908891 0.229712 0.444109 3841 +MinD_ATP(front) -0.0867185 -0.492024 0.0889527 3840 +MinD_ATP(front) -1.91513 -0.23921 0.142978 3839 +MinD_ATP(front) 0.581116 -0.329585 -0.375997 3838 +MinD_ATP(front) 1.32077 -0.370184 -0.336101 3837 +MinD_ATP(front) -0.545746 -0.496558 0.0585677 3836 +MinD_ATP(front) 1.29803 -0.495425 0.0674848 3835 +MinD_ATP(front) -1.08991 -0.254993 0.430091 3834 +MinD_ATP(front) 0.169302 -0.45298 0.211681 3833 +MinD_ATP(front) 1.08927 -0.189755 0.462594 3832 +MinD_ATP(front) -1.15701 -0.226171 0.445922 3831 +MinD_ATP(front) -0.577796 -0.342738 -0.364048 3830 +MinD_ATP(front) 0.630047 -0.308213 -0.393707 3829 +MinD_ATP(front) -1.36723 0.166784 -0.471363 3828 +MinD_ATP(front) -1.91146 -0.143303 0.24529 3827 +MinD_ATP(front) 0.603673 -0.369869 0.336448 3826 +MinD_ATP(front) -1.41247 0.407135 -0.290244 3825 +MinD_ATP(front) -0.462847 0.229832 -0.444046 3824 +MinD_ATP(front) -0.95834 0.0656825 0.495667 3823 +MinD_ATP(front) -1.02667 -0.00090603 -0.499999 3822 +MinD_ATP(front) -0.519372 0.456315 -0.204393 3821 +MinD_ATP(front) 1.40424 0.142136 -0.479372 3820 +MinD_ATP(front) 0.935869 0.49892 -0.0328418 3819 +MinD_ATP(front) 0.0420229 0.48335 -0.127955 3818 +MinD_ATP(front) 1.24346 -0.303561 -0.397304 3817 +MinD_ATP(front) -0.282205 0.141878 0.479448 3816 +MinD_ATP(front) -0.838878 -0.485698 0.118733 3815 +MinD_ATP(front) -1.01126 0.42328 -0.266147 3814 +MinD_ATP(front) 0.273328 -0.167704 0.471036 3813 +MinD_ATP(front) 1.3497 0.484852 -0.122143 3812 +MinD_ATP(front) 0.65453 -0.453407 -0.210766 3811 +MinD_ATP(front) 0.846594 0.064347 0.495842 3810 +MinD_ATP(front) 1.84758 0.248406 -0.259775 3809 +MinD_ATP(front) 1.15916 0.385315 0.318642 3808 +MinD_ATP(front) -1.9947 0.0540794 -0.0484581 3807 +MinD_ATP(front) -1.08607 0.485522 0.119452 3806 +MinD_ATP(front) 1.05744 0.00193561 -0.499996 3805 +MinD_ATP(front) -1.87094 -0.297182 -0.1552 3804 +MinD_ATP(front) -1.05606 -0.486564 0.115132 3803 +MinD_ATP(front) 0.733805 0.43908 0.239183 3802 +MinD_ATP(front) 1.55378 0.372173 -0.329538 3801 +MinD_ATP(front) -1.26223 0.0311858 -0.499026 3800 +MinD_ATP(front) -0.992687 0.204981 0.456051 3799 +MinD_ATP(front) 1.27515 -0.416959 0.275944 3798 +MinD_ATP(front) 0.942921 -0.206041 -0.455573 3797 +MinD_ATP(front) -0.042565 0.230596 0.44365 3796 +MinD_ATP(front) 0.907762 0.335207 -0.370994 3795 +MinD_ATP(front) 0.112813 -0.452635 -0.212418 3794 +MinD_ATP(front) -1.84702 0.00159705 -0.35996 3793 +MinD_ATP(front) -1.68742 -0.209664 -0.413419 3792 +MinD_ATP(front) 1.70554 0.100773 0.444522 3791 +MinD_ATP(front) 1.9025 0.0101794 0.296463 3790 +MinD_ATP(front) 0.422332 -0.196907 -0.459595 3789 +MinD_ATP(front) -0.248609 0.247859 0.434242 3788 +MinD_ATP(front) 0.828409 0.169857 -0.470264 3787 +MinD_ATP(front) 1.06699 0.063675 -0.495929 3786 +MinD_ATP(front) 1.38292 -0.282298 0.412684 3785 +MinD_ATP(front) 1.58231 0.277201 0.407902 3784 +MinD_ATP(front) -1.35295 -0.45728 0.202224 3783 +MinD_ATP(front) -1.41789 -0.463068 -0.188596 3782 +MinD_ATP(front) -1.76285 -0.367285 0.214508 3781 +MinD_ATP(front) -0.771821 -0.143546 -0.478951 3780 +MinD_ATP(front) 1.34839 0.300096 0.399928 3779 +MinD_ATP(front) -0.329741 -0.427882 -0.258684 3778 +MinD_ATP(front) 1.10656 0.257311 -0.428709 3777 +MinD_ATP(front) -1.78468 -0.404428 0.0734591 3776 +MinD_ATP(front) 0.569446 0.496517 -0.0589149 3775 +MinD_ATP(front) -0.576157 0.494627 0.0731043 3774 +MinD_ATP(front) 0.414462 0.385439 -0.318491 3773 +MinD_ATP(front) 0.125206 -0.189999 -0.462494 3772 +MinD_ATP(front) -1.58758 -0.476862 0.122198 3771 +MinD_ATP(front) -0.579339 -0.457116 0.202596 3770 +MinD_ATP(front) 1.86304 0.179527 0.293214 3769 +MinD_ATP(front) -1.84079 0.339576 0.13621 3768 +MinD_ATP(front) 1.99981 -0.0027681 0.0136139 3767 +MinD_ATP(front) -0.436546 -0.383009 -0.32141 3766 +MinD_ATP(front) 1.82509 -0.125042 0.358717 3765 +MinD_ATP(front) 0.466304 -0.406901 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+MinD_ATP(front) 0.743645 0.441677 -0.234354 2053 +MinD_ATP(front) 0.72099 -0.0319241 0.49898 2052 +MinD_ATP(front) 1.41531 0.494427 -0.0744418 2051 +MinD_ATP(front) 1.19069 0.39779 -0.302924 2050 +MinD_ATP(front) 0.883594 0.458988 -0.198319 2049 +MinD_ATP(front) -0.067658 -0.278909 -0.414982 2048 +MinD_ATP(front) -1.59075 0.234981 -0.431913 2047 +MinD_ATP(front) 0.722872 -0.478701 -0.144378 2046 +MinD_ATP(front) -1.59853 0.222189 -0.436949 2045 +MinD_ATP(front) -1.35851 -0.495311 0.0683181 2044 +MinD_ATP(front) -0.871379 0.432108 0.25156 2043 +MinD_ATP(front) -1.33922 -0.465406 -0.182749 2042 +MinD_ATP(front) -0.177929 -0.149947 0.476986 2041 +MinD_ATP(front) -1.35394 -0.278074 0.415542 2040 +MinD_ATP(front) 1.7493 0.055436 -0.429858 2039 +MinD_ATP(front) -1.99053 -0.0545721 0.0800029 2038 +MinD_ATP(front) 1.31473 -0.471508 -0.166375 2037 +MinD_ATP(front) 0.652156 -0.456926 -0.203024 2036 +MinD_ATP(front) 0.117611 0.289397 -0.407737 2035 +MinD_ATP(front) -0.0819139 0.499979 0.00457301 2034 +MinD_ATP(front) -1.00757 0.066367 -0.495576 2033 +MinD_ATP(front) 0.264557 0.46936 -0.172341 2032 +MinD_ATP(front) 0.832986 0.329029 0.376483 2031 +MinD_ATP(front) 0.224778 0.308917 -0.393154 2030 +MinD_ATP(front) 1.13575 -0.130508 -0.482667 2029 +MinD_ATP(front) 1.43967 0.0670812 -0.49548 2028 +MinD_ATP(front) 0.282815 -0.499462 0.0231804 2027 +MinD_ATP(front) -0.592312 -0.219861 -0.449067 2026 +MinD_ATP(front) 0.329181 -0.13357 -0.481829 2025 +MinD_ATP(front) 1.58759 -0.362045 0.333545 2024 +MinD_ATP(front) -0.595668 0.49738 0.0511176 2023 +MinD_ATP(front) -1.3435 -0.374729 -0.331026 2022 +MinD_ATP(front) -0.506231 0.33732 0.369073 2021 +MinD_ATP(front) 0.620491 0.156668 -0.474821 2020 +MinD_ATP(front) -0.880816 0.407837 -0.289256 2019 +MinD_ATP(front) 1.1809 0.465077 0.183584 2018 +MinD_ATP(front) -1.94068 -0.161849 -0.172076 2017 +MinD_ATP(front) -0.857844 -0.296386 0.402685 2016 +MinD_ATP(front) 1.53527 -0.336259 -0.368356 2015 +MinD_ATP(front) 1.93417 -0.135961 -0.207382 2014 +MinD_ATP(front) -1.41003 0.497293 -0.0519548 2013 +MinD_ATP(front) -0.520882 -0.448998 0.220002 2012 +MinD_ATP(front) -0.156401 0.341085 -0.365597 2011 +MinD_ATP(front) -0.36398 -0.42977 -0.255533 2010 +MinD_ATP(front) 0.480948 0.086683 -0.492429 2009 +MinD_ATP(front) 1.66649 0.135386 -0.45161 2008 +MinD_ATP(front) -1.82196 0.171773 0.341811 2007 +MinD_ATP(front) 1.34931 -0.46859 -0.174422 2006 +MinD_ATP(front) 0.538932 0.194929 -0.460437 2005 +MinD_ATP(front) 1.82449 -0.157736 0.346162 2004 +MinD_ATP(front) -0.86009 -0.0368305 0.498642 2003 +MinD_ATP(front) 0.586785 -0.43349 -0.249171 2002 +MinD_ATP(front) 0.68885 0.37241 -0.333632 2001 +MinD_ATP(front) 1.55076 0.471839 -0.157454 2000 +MinD_ATP(front) 0.161452 -0.240112 0.438573 1999 +MinD_ATP(front) -1.04701 0.0981667 -0.490269 1998 +MinD_ATP(front) 0.0255032 0.352762 0.354343 1997 +MinD_ATP(front) -0.721263 0.397015 -0.303939 1996 +MinD_ATP(front) -0.233243 0.033463 -0.498879 1995 +MinD_ATP(front) -0.130069 -0.167267 -0.471192 1994 +MinD_ATP(front) 0.962475 0.101995 -0.489487 1993 +MinD_ATP(front) -1.39053 0.436622 0.243642 1992 +MinD_ATP(front) -1.32182 0.464558 0.184895 1991 +MinD_ATP(front) 0.488431 0.0944921 -0.49099 1990 +MinD_ATP(front) -1.23602 -0.0193585 0.499625 1989 +MinD_ATP(front) 0.990171 -0.496461 0.0593878 1988 +MinD_ATP(front) -1.4742 -0.0995654 -0.489986 1987 +MinD_ATP(front) -1.47645 0.498183 0.0425845 1986 +MinD_ATP(front) 0.516788 -0.45335 -0.210888 1985 +MinD_ATP(front) 0.95811 -0.302277 0.398282 1984 +MinD_ATP(front) -1.91947 -0.117023 0.245662 1983 +MinD_ATP(front) -0.568979 0.438862 0.239584 1982 +MinD_ATP(front) -1.92002 -0.0475579 -0.267056 1981 +MinD_ATP(front) -0.678158 0.18884 0.462968 1980 +MinD_ATP(front) -1.81189 0.231198 0.315073 1979 +MinD_ATP(front) 1.59007 0.195484 0.451302 1978 +MinD_ATP(front) 1.4712 0.377341 0.328045 1977 +MinD_ATP(front) 1.10111 0.380884 0.323925 1976 +MinD_ATP(front) 1.60554 -0.455786 -0.176407 1975 +MinD_ATP(front) 0.663067 0.461179 0.193167 1974 +MinD_ATP(front) -0.363491 -0.278184 -0.415468 1973 +MinD_ATP(front) 0.293012 0.181605 0.465854 1972 +MinD_ATP(front) 0.853214 0.495585 -0.0663014 1971 +MinD_ATP(front) -0.0871799 -0.407291 -0.290025 1970 +MinD_ATP(front) 1.4993 -0.00771692 -0.49994 1969 +MinD_ATP(front) -1.06395 0.452996 -0.211647 1968 +MinD_ATP(front) -0.192463 0.144098 0.478786 1967 +MinD_ATP(front) 0.423827 -0.468617 0.174352 1966 +MinD_ATP(front) -1.38438 -0.498756 0.0352467 1965 +MinD_ATP(front) -1.59251 0.433681 -0.231005 1964 +MinD_ATP(front) -0.159509 -0.440796 -0.236006 1963 +MinD_ATP(front) -0.11395 -0.473259 0.161327 1962 +MinD_ATP(front) 0.507939 -0.324938 0.38002 1961 +MinD_ATP(front) -1.70049 0.405411 -0.213182 1960 +MinD_ATP(front) -0.793435 0.464827 -0.184217 1959 +MinD_ATP(front) -1.22114 0.435255 -0.246076 1958 +MinD_ATP(front) 1.47741 -0.30422 -0.3968 1957 +MinD_ATP(front) -1.54841 -0.401255 -0.294365 1956 +MinD_ATP(front) -1.31422 0.440302 -0.236927 1955 +MinD_ATP(front) -1.23465 -0.493747 0.0788307 1954 +MinD_ATP(front) -1.71668 0.187933 0.409548 1953 +MinD_ATP(front) -0.648286 -0.32345 0.381287 1952 +MinD_ATP(front) 0.364711 -0.389785 0.313157 1951 +MinD_ATP(front) 0.167482 -0.334635 -0.371509 1950 +MinD_ATP(front) 1.92182 -0.101044 0.248709 1949 +MinD_ATP(front) 0.846848 0.394574 -0.307101 1948 +MinD_ATP(front) 0.313981 -0.0469921 0.497787 1947 +MinD_ATP(front) -1.63404 -0.427951 -0.221112 1946 +MinD_ATP(front) -0.920471 -0.316941 -0.386715 1945 +MinD_ATP(front) 0.590387 -0.405725 -0.292211 1944 +MinD_ATP(front) -0.789705 0.332311 -0.37359 1943 +MinD_ATP(front) 0.760621 -0.485394 -0.11997 1942 +MinD_ATP(front) -1.03981 -0.0597425 -0.496418 1941 +MinD_ATP(front) 1.45278 -0.459467 0.197206 1940 +MinD_ATP(front) -1.3548 0.440363 0.236813 1939 +MinD_ATP(front) -0.826916 0.36803 0.338458 1938 +MinD_ATP(front) 0.945871 0.394718 0.306917 1937 +MinD_ATP(front) 1.88001 0.174797 -0.273927 1936 +MinD_ATP(front) 1.51934 -0.374236 -0.331019 1935 +MinD_ATP(front) 1.44274 -0.459412 -0.197334 1934 +MinD_ATP(front) 0.830074 -0.102301 -0.489423 1933 +MinD_ATP(front) -0.713844 -0.104215 -0.489019 1932 +MinD_ATP(front) -1.90803 0.231107 0.173507 1931 +MinD_ATP(front) -1.06815 -0.0615928 -0.496192 1930 +MinD_ATP(front) -0.669167 0.103666 -0.489135 1929 +MinD_ATP(front) -1.52204 0.258404 -0.427483 1928 +MinD_ATP(front) 1.32149 -0.402936 -0.296045 1927 +MinD_ATP(front) 1.60884 -0.420277 0.248034 1926 +MinD_ATP(front) 0.805734 -0.497638 0.048542 1925 +MinD_ATP(front) 1.4387 -0.45432 -0.208789 1924 +MinD_ATP(front) -0.428925 -0.365254 0.341452 1923 +MinD_ATP(front) -1.27943 0.371698 -0.334426 1922 +MinD_ATP(front) 1.17056 0.423384 0.265981 1921 +MinD_ATP(front) -1.87652 -0.18959 0.26886 1920 +MinD_ATP(front) 0.491085 -0.497974 -0.0449703 1919 +MinD_ATP(front) 1.71939 -0.0206667 0.448823 1918 +MinD_ATP(front) 0.534163 0.275578 0.417201 1917 +MinD_ATP(front) -0.616431 0.495678 0.0656022 1916 +MinD_ATP(front) 1.45686 -0.281424 0.41328 1915 +MinD_ATP(front) -1.08279 -0.293492 -0.404799 1914 +MinD_ATP(front) 0.995018 0.275474 -0.41727 1913 +MinD_ATP(front) -0.515342 0.498897 -0.0331877 1912 +MinD_ATP(front) -0.225995 -0.415502 -0.278133 1911 +MinD_ATP(front) -1.87423 0.310464 0.116481 1910 +MinD_ATP(front) -1.97107 0.120908 0.116088 1909 +MinD_ATP(front) -1.42876 -0.416639 -0.276427 1908 +MinD_ATP(front) 0.881659 -0.202181 0.4573 1907 +MinD_ATP(front) 0.925091 0.343792 0.363053 1906 +MinD_ATP(front) -0.705255 -0.13193 -0.482281 1905 +MinD_ATP(front) -1.21988 -0.424643 0.263966 1904 +MinD_ATP(front) 1.19575 0.480967 -0.136642 1903 +MinD_ATP(front) -0.290061 -0.447412 0.22321 1902 +MinD_ATP(front) 0.444131 -0.477702 -0.147652 1901 +MinD_ATP(front) -0.42695 -0.382574 -0.321927 1900 +MinD_ATP(front) -0.20407 -0.486328 -0.116124 1899 +MinD_ATP(front) 0.471885 0.199602 0.458431 1898 +MinD_ATP(front) -1.03267 -0.0757489 -0.494229 1897 +MinD_ATP(front) 1.11083 -0.437259 -0.242497 1896 +MinD_ATP(front) 1.46175 -0.456871 -0.203148 1895 +MinD_ATP(front) -0.136329 0.124436 -0.484268 1894 +MinD_ATP(front) -0.323731 0.496764 0.0567972 1893 +MinD_ATP(front) -0.388289 0.480382 0.138685 1892 +MinD_ATP(front) -1.96732 0.0664721 0.164891 1891 +MinD_ATP(front) -1.07646 0.448727 -0.220553 1890 +MinD_ATP(front) 0.940661 0.456903 0.203075 1889 +MinD_ATP(front) -0.425675 0.421026 -0.269698 1888 +MinD_ATP(front) 1.57307 -0.237395 0.43394 1887 +MinD_ATP(front) -1.07871 -0.477327 -0.14886 1886 +MinD_ATP(front) 1.23469 -0.439935 -0.237606 1885 +MinD_ATP(front) 1.20099 0.433503 -0.249148 1884 +MinD_ATP(front) -1.00285 0.490486 -0.0970727 1883 +MinD_ATP(front) 1.78016 0.383597 -0.15609 1882 +MinD_ATP(front) 0.808595 0.353252 0.353854 1881 +MinD_ATP(front) -0.328159 -0.493321 -0.081451 1880 +MinD_ATP(front) -1.28243 -0.40377 0.294906 1879 +MinD_ATP(front) 0.626396 0.12745 0.483484 1878 +MinD_ATP(front) -0.408663 0.462475 -0.190045 1877 +MinD_ATP(front) -1.08759 0.238146 -0.439643 1876 +MinD_ATP(front) 0.815868 0.225674 0.446174 1875 +MinD_ATP(front) -0.119717 -0.427638 -0.259086 1874 +MinD_ATP(front) -0.317033 -0.263312 0.425049 1873 +MinD_ATP(front) -0.153674 -0.0613445 -0.496223 1872 +MinD_ATP(front) 0.412522 -0.331232 0.374547 1871 +MinD_ATP(front) -1.57884 0.452247 -0.198132 1870 +MinD_ATP(front) -0.162731 0.464919 0.183984 1869 +MinD_ATP(front) -1.45705 0.0531477 0.497167 1868 +MinD_ATP(front) -1.15903 0.136056 0.481133 1867 +MinD_ATP(front) -1.14964 -0.349502 -0.357559 1866 +MinD_ATP(front) 0.112589 -0.497223 -0.0526226 1865 +MinD_ATP(front) 1.03987 0.323501 -0.381244 1864 +MinD_ATP(front) -0.04581 0.330495 0.375198 1863 +MinD_ATP(front) -1.75897 0.277267 0.325665 1862 +MinD_ATP(front) -0.332673 0.497302 0.0518738 1861 +MinD_ATP(front) -1.48792 -0.469838 -0.171032 1860 +MinD_ATP(front) 1.68614 -0.46258 -0.0370222 1859 +MinD_ATP(front) -1.38815 -0.334479 0.37165 1858 +MinD_ATP(front) 1.16886 -0.153076 -0.475991 1857 +MinD_ATP(front) -0.179237 0.478594 0.144734 1856 +MinD_ATP(front) 0.843535 -0.431172 -0.253161 1855 +MinD_ATP(front) -1.21038 0.398339 0.302203 1854 +MinD_ATP(front) -1.1194 -0.398318 0.302229 1853 +MinD_ATP(front) -0.958215 0.371595 0.33454 1852 +MinD_ATP(front) -1.7783 0.263422 0.321185 1851 +MinD_ATP(front) 0.838016 0.163938 0.47236 1850 +MinD_ATP(front) 0.947878 -0.150673 0.476757 1849 +MinD_ATP(front) 0.281391 0.0626173 0.496064 1848 +MinD_ATP(front) 0.66667 0.406487 -0.291151 1847 +MinD_ATP(front) 1.74793 -0.430356 -0.0576583 1846 +MinD_ATP(front) -0.584305 0.334707 -0.371445 1845 +MinD_ATP(front) -1.95747 0.19489 -0.0523135 1844 +MinD_ATP(front) -0.752784 -0.37079 -0.335432 1843 +MinD_ATP(front) -1.62852 0.4832 0.00121496 1842 +MinD_ATP(front) 1.6034 -0.481264 0.087717 1841 +MinD_ATP(front) 1.55664 -0.496587 0.0139042 1840 +MinD_ATP(front) -1.9371 0.190151 -0.150959 1839 +MinD_ATP(front) -1.6012 0.0566557 0.486363 1838 +MinD_ATP(front) -0.0199686 0.460562 -0.194635 1837 +MinD_ATP(front) -1.36672 -0.465123 0.183467 1836 +MinD_ATP(front) 1.6693 0.105487 -0.458485 1835 +MinD_ATP(front) 0.290173 0.0512476 -0.497367 1834 +MinD_ATP(front) 1.44281 -0.422538 -0.267323 1833 +MinD_ATP(front) -1.73159 -0.180195 -0.40484 1832 +MinD_ATP(front) 0.156191 -0.477447 -0.148475 1831 +MinD_ATP(front) 1.24522 0.324996 0.37997 1830 +MinD_ATP(front) 1.32434 -0.0879074 -0.492212 1829 +MinD_ATP(front) -1.26142 0.319392 -0.384693 1828 +MinD_ATP(front) 1.03339 0.439187 0.238987 1827 +MinD_ATP(front) 0.158271 0.0945863 -0.490972 1826 +MinD_ATP(front) 0.495495 -0.476606 0.151152 1825 +MinD_ATP(front) 0.0973032 -0.148787 -0.47735 1824 +MinD_ATP(front) 1.02341 -0.494788 -0.072003 1823 +MinD_ATP(front) 1.58069 0.409534 0.275265 1822 +MinD_ATP(front) 1.31218 0.109272 -0.487913 1821 +MinD_ATP(front) 1.19293 0.346137 0.360818 1820 +MinD_ATP(front) 1.39322 0.48043 0.138517 1819 +MinD_ATP(front) -1.12089 0.454616 0.208145 1818 +MinD_ATP(front) -1.52353 -0.49321 -0.0786785 1817 +MinD_ATP(front) -1.71643 -0.436788 0.111234 1816 +MinD_ATP(front) -1.47842 0.432917 -0.250166 1815 +MinD_ATP(front) -1.81095 0.390057 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0.319569 56438 +MinDMinE(front) 0.779292 0.0713974 -0.494876 47366 +MinDMinE(front) 1.08854 0.245687 -0.435474 57985 +MinDMinE(front) 1.51027 -0.254992 -0.42997 48015 +MinDMinE(front) 1.8298 0.366357 0.0837493 58028 +MinDMinE(front) 1.39415 0.499888 0.0105787 56314 +MinDMinE(front) -1.66231 0.452287 0.138173 54636 +MinDMinE(front) 1.21413 -0.427794 0.258828 54964 +MinDMinE(front) 1.80197 0.387485 0.0930982 57751 +MinDMinE(front) 1.96519 -0.095246 0.156595 54328 +MinDMinE(front) 1.25235 -0.279109 0.414847 51717 +MinDMinE(front) 0.522438 0.497571 0.0492278 52289 +MinDMinE(front) 1.0642 -0.296968 -0.402256 58591 +MinDMinE(front) 1.5806 -0.430637 -0.240946 49787 +MinDMinE(front) -1.76231 -0.398453 -0.149755 58355 +MinDMinE(front) 0.41853 -0.499869 -0.011437 46207 +MinDMinE(front) -1.51504 -0.456314 -0.203841 57186 +MinDMinE(front) -1.38828 0.43048 -0.254336 43533 +MinDMinE(front) 1.43315 -0.378123 0.327144 42783 +MinDMinE(front) 1.14788 -0.200589 0.458 48122 +MinDMinE(front) -1.71187 0.446385 0.0765049 57586 +MinDMinE(front) 1.00037 -0.0234171 -0.499451 56797 +MinDMinE(front) -1.8319 -0.353376 0.122351 55093 +MinDMinE(front) -1.76095 -0.125907 0.407493 54603 +MinDMinE(front) -0.637485 -0.127461 -0.483481 52194 +MinDMinE(front) 0.528819 -0.367563 0.338965 51962 +MinDMinE(front) -1.43336 0.416519 -0.276608 53646 +MinDMinE(front) -0.261613 -0.226852 0.445576 58300 +MinDMinE(front) -0.221795 -0.440532 0.236499 42485 +MinDMinE(front) -0.0599383 0.0265842 0.499293 50508 +MinDMinE(front) -1.74647 0.34472 -0.265369 50974 +MinDMinE(front) 1.62145 -0.191949 0.445428 56811 +MinDMinE(front) -1.58086 -0.32854 -0.368135 53937 +MinDMinE(front) 0.99901 -0.385684 -0.318195 55786 +MinDMinE(front) 0.224038 0.353001 0.354105 46182 +MinDMinE(front) -1.76091 -0.087759 0.417404 57833 +MinDMinE(front) 1.91892 -0.0418931 0.269726 56530 +MinDMinE(front) 0.626701 -0.385887 0.317949 58301 +MinDMinE(front) -1.56385 0.360166 0.340886 55668 +MinDMinE(front) -1.49306 0.0614163 -0.496214 30305 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0.274606 0.417841 57809 +MinDMinE(front) -1.83612 0.156887 -0.335277 54506 +MinDMinE(front) 1.34576 -0.401348 -0.298194 43638 +MinDMinE(front) 0.805639 0.464484 0.18508 56450 +MinDMinE(front) -1.7875 -0.225822 -0.3411 52406 +MinDMinE(front) 1.72889 0.0762674 0.437942 53105 +MinDMinE(front) 1.92759 0.258814 0.0134131 46235 +MinDMinE(front) 1.41331 0.214744 0.451536 57909 +MinDMinE(front) -1.81963 -0.253034 0.289502 51713 +MinDMinE(front) -1.61644 0.0605357 0.48247 57590 +MinDMinE(front) 1.26744 0.118878 -0.485662 56983 +MinDMinE(front) -0.308836 0.49876 -0.0351963 54089 +MinDMinE(front) -1.79859 0.20099 -0.347057 56782 +MinDMinE(front) -1.80651 -0.330989 0.215637 58145 +MinDMinE(front) -1.61009 -0.466612 -0.141962 40586 +MinDMinE(front) 0.931567 -0.4998 -0.014125 58158 +MinDMinE(front) -1.34717 -0.0298431 0.499109 58455 +MinDMinE(front) 1.80565 -0.252831 -0.304391 55895 +MinDMinE(front) 1.9859 0.0133373 0.117164 57261 +MinDMinE(front) -1.03263 0.477477 -0.148377 53443 +MinDMinE(front) -1.50758 -0.459862 -0.196136 43953 +MinDMinE(front) 1.72692 0.00386995 0.445527 57163 +MinDMinE(front) -1.64889 -0.442029 0.180115 55032 +MinDMinE(front) 1.33567 0.39939 -0.300812 58282 +MinDMinE(front) 1.0069 0.242494 -0.437261 56439 +MinDMinE(front) -1.11358 0.468018 0.175951 52720 +MinDMinE(front) 1.69545 -0.200945 -0.41403 41713 +MinDMinE(front) -1.72903 -0.435421 -0.0891903 56332 +MinDMinE(front) 0.0140397 0.490645 0.0962653 57613 +MinDMinE(front) -0.828851 0.417193 -0.275591 56880 +MinDMinE(front) 0.120876 -0.499999 -0.000901557 42896 +MinDMinE(front) 0.24853 0.206709 0.455271 57931 +MinDMinE(front) 0.81836 -0.30467 -0.396455 58109 +MinDMinE(front) 1.69783 -0.459171 -0.00503269 56056 +MinDMinE(front) 0.769697 0.377767 0.327555 57945 +MinDMinE(front) 0.535088 0.078123 -0.493859 55523 +MinDMinE(front) 0.989022 0.28855 -0.408337 58110 +MinDMinE(front) 0.37603 0.424432 -0.264306 51429 +MinDMinE(front) -0.147624 -0.468394 0.174948 57019 +MinDMinE(front) -1.42515 0.48499 0.121591 58281 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0.421329 0.269225 45411 +MinDMinE(front) 0.406418 0.445476 0.227049 56137 +MinDMinE(front) 1.02555 -0.423575 -0.265677 58210 +MinDMinE(front) -0.702033 -0.416549 -0.276562 54117 +MinDMinE(front) -1.42041 0.297948 -0.401531 54439 +MinDMinE(front) 1.90004 0.282975 0.0994564 58018 +MinDMinE(front) 1.62857 -0.0470517 0.48089 55269 +MinDMinE(front) 1.41397 -0.436827 -0.243274 54757 +MinDMinE(front) 0.424697 -0.344577 -0.362308 58376 +MinDMinE(front) 1.08501 0.463876 0.186598 56886 +MinDMinE(front) 1.152 -0.49827 0.0415627 58592 +MinDMinE(front) -0.847039 -0.410014 -0.286162 57790 +MinDMinE(front) -1.88331 -0.307209 0.0932564 42032 +MinDMinE(front) 1.25018 -0.486562 0.115139 57131 +MinDMinE(front) -1.9671 0.175179 0.0336283 54479 +MinDMinE(front) -0.248864 0.0967926 -0.490542 52300 +MinDMinE(front) 0.0250067 0.419082 0.272709 55437 +MinDMinE(front) 0.196234 0.293732 -0.404625 56263 +MinDMinE(front) -0.913689 0.356176 -0.350911 58051 +MinDMinE(front) 1.6172 -0.480806 0.0713518 55535 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49293 +MinDMinE(front) -1.73074 0.261004 -0.358658 47428 +MinDMinE(front) 1.25566 0.244167 0.436329 51496 +MinDMinE(front) 1.8232 0.316604 0.212847 52570 +MinDMinE(front) -1.99942 0.0226797 -0.00837243 54107 +MinDMinE(front) -1.46118 0.114822 0.486637 57245 +MinDMinE(front) -1.63623 0.267015 -0.40018 57298 +MinDMinE(front) -0.79239 -0.499324 -0.0259819 51828 +MinDMinE(front) 1.08441 -0.0517084 -0.497319 56514 +MinDMinE(front) -0.959296 0.327433 -0.377873 56046 +MinDMinE(front) 1.98102 -0.0463493 0.128354 51711 +MinDMinE(front) 0.982398 0.203616 -0.456662 24479 +MinDMinE(front) -1.8865 0.276052 0.156237 57385 +MinDMinE(front) 0.745093 -0.136085 0.481124 53837 +MinDMinE(front) 0.42287 0.499058 0.0306757 50614 +MinDMinE(front) -1.70141 0.253995 -0.380683 40169 +MinDMinE(front) 1.1281 -0.210529 -0.453517 58048 +MinDMinE(front) -1.58051 -0.453702 -0.194094 57863 +MinDMinE(front) 1.17883 0.0011795 -0.499999 52457 +MinDMinE(front) 1.30708 0.122378 -0.484792 51666 +MinDMinE(front) -1.72263 0.39005 -0.219764 38238 +MinDMinE(front) 1.90069 0.0890147 -0.285526 55617 +MinDMinE(front) -1.77611 0.381209 0.168647 54558 +MinDMinE(front) -1.99151 -0.0908039 0.013024 57396 +MinDMinE(front) -1.95862 -0.0249075 0.197612 51517 +MinDMinE(front) 1.46448 -0.0789578 -0.493726 55562 +MinDMinE(front) 0.926347 -0.466896 0.178908 51712 +MinDMinE(front) 1.47404 -0.487437 -0.11138 55513 +MinDMinE(front) -1.20853 -0.331682 0.374148 44916 +MinDMinE(front) 1.82449 -0.314039 -0.21467 52625 +MinDMinE(front) -0.846774 0.258188 0.428181 44534 +MinDMinE(front) 0.740026 -0.0540356 0.497072 49887 +MinDMinE(front) -1.76121 -0.391134 -0.169653 41045 +MinDMinE(front) -0.827149 -0.499952 0.00691525 58433 +MinDMinE(front) -1.23147 -0.172721 0.46922 55504 +MinDMinE(front) 1.87274 0.325004 0.0737287 51304 +MinDMinE(front) 1.17891 -0.0165954 0.499725 50216 +MinDMinE(front) 0.766863 -0.081903 -0.493246 54570 +MinDMinE(front) -1.95364 -0.151199 -0.146114 48486 +MinDMinE(front) 1.5548 0.491941 -0.0706469 41099 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0.156506 0.474875 56519 +MinDMinE(front) 1.01516 -0.305922 0.395489 56943 +MinDMinE(front) -1.57517 0.490526 0.0610979 57543 +MinDMinE(front) 0.877048 0.181513 -0.465889 57542 +MinDMinE(front) 0.307281 0.349818 -0.35725 58228 +MinDMinE(front) -1.49457 -0.493761 0.0787405 57975 +MinDMinE(front) -1.00531 0.0855195 -0.492632 57742 +MinDMinE(front) 0.299011 0.305991 0.395436 57940 +MinDMinE(front) -1.87689 -0.194616 0.264718 57939 +MinDMinE(front) 1.73955 0.342439 -0.274498 57938 +MinDMinE(front) -1.00014 0.038597 0.498508 57942 +MinDMinE(front) 0.817833 0.425485 0.262607 57968 +MinDMinE(front) -0.564284 0.195446 0.460218 58594 +MinDMinE(front) 0.942104 0.488195 0.108009 58630 +MinDMinE(front) -1.27007 0.495852 -0.064275 58629 +MinDMinE(front) 0.905189 -0.00690153 0.499952 58628 +MinDMinE(front) 0.0945823 0.30264 0.398006 58627 +MinDMinE(front) 0.296747 0.0200539 -0.499598 58625 +MinDMinE(front) 1.43286 0.467871 -0.176343 58631 diff --git a/tests/fixtures/smoldyn/minE_Andrews_0523/simulation.sedml b/tests/fixtures/smoldyn/minE_Andrews_0523/simulation.sedml new file mode 100644 index 00000000..47f94d6c --- /dev/null +++ b/tests/fixtures/smoldyn/minE_Andrews_0523/simulation.sedml @@ -0,0 +1,139 @@ + + + + + + + + + + + + + + + + + variable_time + + + + + + + + variable_count_species_MinD_ADP + + + + + + + + variable_count_species_MinD_ADP_compartment_cell + + + + + + + + variable_count_species_MinD_ADP_surface_membrane + + + + + + + + variable_count_species_MinD_ATP + + + + + + + + variable_count_species_MinD_ATP_compartment_cell + + + + + + + + variable_count_species_MinD_ATP_surface_membrane + + + + + + + + variable_count_species_MinDMinE + + + + + + + + variable_count_species_MinDMinE_compartment_cell + + + + + + + + variable_count_species_MinDMinE_surface_membrane + + + + + + + + variable_count_species_MinE + + + + + + + + variable_count_species_MinE_compartment_cell + + + + + + + + variable_count_species_MinE_surface_membrane + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/model_lang/smoldyn/test_smoldyn_simularium.py b/tests/model_lang/smoldyn/test_smoldyn_simularium.py new file mode 100644 index 00000000..4e5bc2da --- /dev/null +++ b/tests/model_lang/smoldyn/test_smoldyn_simularium.py @@ -0,0 +1,49 @@ +import os +from biosimulators_utils.model_lang.smoldyn.utils import generate_new_simularium_file +from biosimulators_utils.model_lang.smoldyn.simularium_converter import ( + SmoldynDataConverter, + SmoldynCombineArchive, + extract_omex, + __extract_omex +) + + +ARCHIVE_NAME = 'minE_Andrews_0523' +ARCHIVE_PATH = os.path.join('tests', 'fixtures', 'smoldyn', ARCHIVE_NAME) +OMEX_PATH = 'tests/fixtures/Caravagna-J-Theor-Biol-2010-tumor-suppressive-oscillations.omex' +SIMULARIUM_FILE = os.path.join(ARCHIVE_PATH, f'{ARCHIVE_NAME}') + + +def test_plot_3d_from_df(): + archive = SmoldynCombineArchive(rootpath=ARCHIVE_PATH, simularium_filename=SIMULARIUM_FILE) + converter = SmoldynDataConverter(archive) + + # NOTE: Add Sub-method for plotting to 3d + df = converter.read_model_output_dataframe() + data_generators = list(set(df['mol_name'].tolist())) + print(df) + print(data_generators) + + +def test_generate_simularium_file(): + # __extract_omex(omex_filename=OMEX_PATH, output_folder='tests/fixtures/myZipTest') + archive = SmoldynCombineArchive(rootpath=ARCHIVE_PATH, simularium_filename=SIMULARIUM_FILE) + converter = SmoldynDataConverter(archive) + print(f'Has Smoldyn: {converter.has_smoldyn}') + # generate_new_simularium_file( + # archive_rootpath=ARCHIVE_PATH, + # simularium_filename=SIMULARIUM_FILE + # ) + + +TESTS = { + 'test_plot_3d_from_df': test_plot_3d_from_df, + 'test_generate_simularium_file': test_generate_simularium_file, +} + +if __name__ == '__main__': + TESTS.get('test_generate_simularium_file')() + + + + diff --git a/tests/model_lang/smoldyn/test_smoldyn_utils.py b/tests/model_lang/smoldyn/test_smoldyn_utils.py index 94d55959..8e116742 100644 --- a/tests/model_lang/smoldyn/test_smoldyn_utils.py +++ b/tests/model_lang/smoldyn/test_smoldyn_utils.py @@ -1,4 +1,4 @@ -from biosimulators_utils.model_lang.smoldyn.utils import get_parameters_variables_outputs_for_simulation +from biosimulators_utils.model_lang.smoldyn.utils import get_parameters_variables_outputs_for_simulation, generate_new_simularium_file from biosimulators_utils.sedml.data_model import Symbol, ModelAttributeChange, Variable, SteadyStateSimulation, UniformTimeCourseSimulation import os import unittest @@ -9,6 +9,9 @@ class SmoldynUtilsTestCase(unittest.TestCase): COMP_FIXTURE_FILENAME = os.path.join(os.path.dirname(__file__), '..', '..', 'fixtures', 'smoldyn', 'compart.txt') COMP_FIXTURE_FILENAME_2 = os.path.join(os.path.dirname(__file__), '..', '..', 'fixtures', 'smoldyn', 'compart-2.txt') INVALID_FIXTURE_FILENAME = os.path.join(os.path.dirname(__file__), '..', '..', 'fixtures', 'smoldyn', 'invalid.txt') + TEST_ARCHIVE_NAME = 'min_E_Andrews_0523' + TEST_ARCHIVE_DIRPATH = os.path.join(os.path.dirname(__file__), '..', '..', 'fixtures', 'smoldyn', TEST_ARCHIVE_NAME) + TEST_SIMULARIUM_FILENAME = os.path.join(TEST_ARCHIVE_DIRPATH, TEST_ARCHIVE_NAME) def test_get_parameters_variables_for_simulation_error_handling(self): with self.assertRaisesRegex(ValueError, 'is not a path to a model file'): @@ -105,7 +108,7 @@ def test_get_parameters_variables_for_simulation(self): new_value=[1., 0., 0., 2.], ))) - def tezst_get_parameters_variables_for_simulation_native_ids_data_types(self): + def test_get_parameters_variables_for_simulation_native_ids_data_types(self): params, sims, vars, plots = get_parameters_variables_outputs_for_simulation(self.FIXTURE_FILENAME, None, UniformTimeCourseSimulation, None, native_ids=True, native_data_types=True) diff --git a/tests/test_main.py b/tests/test_main.py index 452fe81f..29f923f3 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -273,7 +273,7 @@ def test_exec_modeling_project(self): with biosimulators_utils.__main__.App(argv=[ 'exec', 'ghcr.io/biosimulators/copasi:latest', - '-i', os.path.join(os.path.dirname(__file__), 'fixtures', 'Ciliberto-J-Cell-Biol-2003-morphogenesis-checkpoint.omex'), + '-i', os.path.join(os.path.dirname(__file__), 'fixtures', 'Caravagna-J-Theor-Biol-2010-tumor-suppressive-oscillations.omex'), '-o', os.path.join(self.tmp_dir, 'results'), '--env', 'KEY1=value1', 'KEY2=value2', '--user', str(os.getuid()),