API
A more detailed documentation of the code as extracted from the docstrings.
- partycls package
- Subpackages
- partycls.core package
- partycls.descriptors package
- Submodules
- partycls.descriptors.averaged_bo module
LocallyAveragedBondOrientationalDescriptorLocallyAveragedBondOrientationalDescriptor.trajectoryLocallyAveragedBondOrientationalDescriptor.active_filtersLocallyAveragedBondOrientationalDescriptor.dimensionLocallyAveragedBondOrientationalDescriptor.gridLocallyAveragedBondOrientationalDescriptor.featuresLocallyAveragedBondOrientationalDescriptor.groupsLocallyAveragedBondOrientationalDescriptor.verboseLocallyAveragedBondOrientationalDescriptor.neighbors_boostLocallyAveragedBondOrientationalDescriptor.max_num_neighborsLocallyAveragedBondOrientationalDescriptor.nameLocallyAveragedBondOrientationalDescriptor.symbolLocallyAveragedBondOrientationalDescriptor.compute()
LechnerDellagoDescriptor
- partycls.descriptors.ba module
BondAngleDescriptorBondAngleDescriptor.trajectoryBondAngleDescriptor.active_filtersBondAngleDescriptor.dimensionBondAngleDescriptor.gridBondAngleDescriptor.featuresBondAngleDescriptor.groupsBondAngleDescriptor.verboseBondAngleDescriptor.neighbors_boostBondAngleDescriptor.max_num_neighborsBondAngleDescriptor.nameBondAngleDescriptor.symbolBondAngleDescriptor.dthetaBondAngleDescriptor.compute()BondAngleDescriptor.normalize()
- partycls.descriptors.bo module
BondOrientationalDescriptorBondOrientationalDescriptor.trajectoryBondOrientationalDescriptor.active_filtersBondOrientationalDescriptor.dimensionBondOrientationalDescriptor.gridBondOrientationalDescriptor.featuresBondOrientationalDescriptor.groupsBondOrientationalDescriptor.verboseBondOrientationalDescriptor.neighbors_boostBondOrientationalDescriptor.max_num_neighborsBondOrientationalDescriptor.nameBondOrientationalDescriptor.symbolBondOrientationalDescriptor.ordersBondOrientationalDescriptor.compute()
SteinhardtDescriptor
- partycls.descriptors.compactness module
CompactnessDescriptorCompactnessDescriptor.trajectoryCompactnessDescriptor.active_filtersCompactnessDescriptor.dimensionCompactnessDescriptor.featuresCompactnessDescriptor.groupsCompactnessDescriptor.verboseCompactnessDescriptor.neighbors_boostCompactnessDescriptor.max_num_neighborsCompactnessDescriptor.nameCompactnessDescriptor.symbolCompactnessDescriptor.compute()CompactnessDescriptor.tetrahedra()
TongTanakaDescriptor
- partycls.descriptors.coordination module
CoordinationDescriptorCoordinationDescriptor.trajectoryCoordinationDescriptor.active_filtersCoordinationDescriptor.dimensionCoordinationDescriptor.gridCoordinationDescriptor.featuresCoordinationDescriptor.groupsCoordinationDescriptor.verboseCoordinationDescriptor.neighbors_boostCoordinationDescriptor.max_num_neighborsCoordinationDescriptor.nameCoordinationDescriptor.symbolCoordinationDescriptor.totalCoordinationDescriptor.partialCoordinationDescriptor.compute()
- partycls.descriptors.descriptor module
StructuralDescriptorStructuralDescriptor.trajectoryStructuralDescriptor.active_filtersStructuralDescriptor.dimensionStructuralDescriptor.gridStructuralDescriptor.featuresStructuralDescriptor.groupsStructuralDescriptor.verboseStructuralDescriptor.neighbors_boostStructuralDescriptor.max_num_neighborsStructuralDescriptor.accept_nansStructuralDescriptor.n_samplesStructuralDescriptor.n_featuresStructuralDescriptor.averageStructuralDescriptor.add_filter()StructuralDescriptor.clear_filters()StructuralDescriptor.clear_all_filters()StructuralDescriptor.group_size()StructuralDescriptor.group_fraction()StructuralDescriptor.get_group_property()StructuralDescriptor.dump()StructuralDescriptor.compute()StructuralDescriptor.normalize()StructuralDescriptor.discard_nans()
DummyDescriptor
- partycls.descriptors.dscribe module
- partycls.descriptors.radial module
RadialDescriptorRadialDescriptor.trajectoryRadialDescriptor.active_filtersRadialDescriptor.dimensionRadialDescriptor.gridRadialDescriptor.featuresRadialDescriptor.groupsRadialDescriptor.verboseRadialDescriptor.nameRadialDescriptor.symbolRadialDescriptor.n_shellsRadialDescriptor.boundsRadialDescriptor.drRadialDescriptor.compute()RadialDescriptor.normalize()
- partycls.descriptors.radial_bo module
RadialBondOrientationalDescriptorRadialBondOrientationalDescriptor.trajectoryRadialBondOrientationalDescriptor.active_filtersRadialBondOrientationalDescriptor.dimensionRadialBondOrientationalDescriptor.gridRadialBondOrientationalDescriptor.featuresRadialBondOrientationalDescriptor.groupsRadialBondOrientationalDescriptor.verboseRadialBondOrientationalDescriptor.neighbors_boostRadialBondOrientationalDescriptor.max_num_neighborsRadialBondOrientationalDescriptor.nameRadialBondOrientationalDescriptor.symbolRadialBondOrientationalDescriptor.ordersRadialBondOrientationalDescriptor.boundsRadialBondOrientationalDescriptor.drRadialBondOrientationalDescriptor.distance_gridRadialBondOrientationalDescriptor.compute()
BoattiniDescriptor
- partycls.descriptors.smoothed_ba module
SmoothedBondAngleDescriptorSmoothedBondAngleDescriptor.trajectorySmoothedBondAngleDescriptor.active_filtersSmoothedBondAngleDescriptor.dimensionSmoothedBondAngleDescriptor.gridSmoothedBondAngleDescriptor.featuresSmoothedBondAngleDescriptor.groupsSmoothedBondAngleDescriptor.verboseSmoothedBondAngleDescriptor.neighbors_boostSmoothedBondAngleDescriptor.max_num_neighborsSmoothedBondAngleDescriptor.nameSmoothedBondAngleDescriptor.symbolSmoothedBondAngleDescriptor.compute()
- partycls.descriptors.smoothed_bo module
SmoothedBondOrientationalDescriptorSmoothedBondOrientationalDescriptor.trajectorySmoothedBondOrientationalDescriptor.active_filtersSmoothedBondOrientationalDescriptor.dimensionSmoothedBondOrientationalDescriptor.gridSmoothedBondOrientationalDescriptor.featuresSmoothedBondOrientationalDescriptor.groupsSmoothedBondOrientationalDescriptor.verboseSmoothedBondOrientationalDescriptor.neighbors_boostSmoothedBondOrientationalDescriptor.max_num_neighborsSmoothedBondOrientationalDescriptor.nameSmoothedBondOrientationalDescriptor.symbolSmoothedBondOrientationalDescriptor.compute()
- partycls.descriptors.tetrahedrality module
TetrahedralDescriptorTetrahedralDescriptor.trajectoryTetrahedralDescriptor.active_filtersTetrahedralDescriptor.dimensionTetrahedralDescriptor.featuresTetrahedralDescriptor.groupsTetrahedralDescriptor.verboseTetrahedralDescriptor.neighbors_boostTetrahedralDescriptor.max_num_neighborsTetrahedralDescriptor.nameTetrahedralDescriptor.symbolTetrahedralDescriptor.compute()
- Submodules
- partycls.cell module
- partycls.clustering module
- partycls.dim_reduction module
- partycls.feature_scaling module
- partycls.helpers module
- partycls.particle module
- partycls.system module
SystemSystem.particleSystem.cellSystem.nearest_neighbors_cutoffsSystem.nearest_neighbors_methodSystem.n_dimensionsSystem.densitySystem.distinct_speciesSystem.pairs_of_speciesSystem.pairs_of_species_idSystem.chemical_fractionsSystem.get_property()System.dump()System.set_property()System.compute_nearest_neighbors()System.compute_voronoi_signatures()System.show()System.fold()
- partycls.trajectory module
TrajectoryTrajectory.filenameTrajectory.fmtTrajectory.backendTrajectory.additional_fieldsTrajectory.nearest_neighbors_methodTrajectory.nearest_neighbors_cutoffsTrajectory.remove()Trajectory.get_property()Trajectory.dump()Trajectory.set_property()Trajectory.compute_nearest_neighbors()Trajectory.set_nearest_neighbors_cutoff()Trajectory.compute_nearest_neighbors_cutoffs()Trajectory.compute_voronoi_signatures()Trajectory.show()Trajectory.write()Trajectory.fold()
- partycls.workflow module
WorkflowWorkflow.trajectoryWorkflow.descriptorWorkflow.scalingWorkflow.dim_reductionWorkflow.clusteringWorkflow.output_metadataWorkflow.featuresWorkflow.scaled_featuresWorkflow.reduced_featuresWorkflow.naming_conventionWorkflow.descriptor_dbWorkflow.clustering_dbWorkflow.scaling_dbWorkflow.dim_reduction_dbWorkflow.labelsWorkflow.fractionsWorkflow.populationsWorkflow.centroidsWorkflow.run()Workflow.set_output_metadata()Workflow.disable_output()Workflow.write_trajectory()Workflow.write_log()Workflow.write_centroids()Workflow.write_labels()Workflow.write_dataset()
- Subpackages