adsorpy package¶
Submodules¶
- adsorpy.molecule_lib module
- adsorpy.randomsequentialadsorption module
ConfigBoundaryParametersBoundaryParameters.__init__()BoundaryParameters.molecules_flagBoundaryParameters.boundary_typeBoundaryParameters.soft_flagBoundaryParameters.hard_flagBoundaryParameters.periodic_flagBoundaryParameters.hard_innerBoundaryParameters.molecules_bounding_coordsBoundaryParameters.allowed_idxBoundaryParameters.allowed_boolsBoundaryParameters.extended_gridBoundaryParameters.extended_occupied_byBoundaryParameters.extended_idxBoundaryParameters.close_to_edgeBoundaryParameters.extended_vacantBoundaryParameters.edge_flagBoundaryParameters.mirror_counterBoundaryParameters.mirrorsBoundaryParameters.biggest_radiusBoundaryParameters.treeBoundaryParameters.set_boundary_flags()BoundaryParameters.generate_boundary_conditions()
MoleculeGroupMoleculeGroup.__init__()MoleculeGroup.group_idMoleculeGroup.configMoleculeGroup.moleculeMoleculeGroup.rotation_symmetryMoleculeGroup.reflection_symmetryMoleculeGroup.areaMoleculeGroup.min_radiusMoleculeGroup.max_radiusMoleculeGroup.rotation_countMoleculeGroup.__max_rotationMoleculeGroup.rot_refl_countMoleculeGroup.allowed_rotationsMoleculeGroup.rotated_moleculesMoleculeGroup.rotated_buffer_moleculesMoleculeGroup.molecule_counterMoleculeGroup.occupied_byMoleculeGroup.sticking_probabilityMoleculeGroup.vacantMoleculeGroup.vacancy_countMoleculeGroup.bpMoleculeGroup.gap_distsMoleculeGroup.minmax_gapsMoleculeGroup.generate_rotated_molecules()
CandidateMoleculeCandidateMolecule.molecule_group_idxCandidateMolecule.grid_indexCandidateMolecule.coordinatesCandidateMolecule.moleculeCandidateMolecule.rot_idxCandidateMolecule.molecule_numberCandidateMolecule.close_to_borderCandidateMolecule.existsCandidateMolecule.get_canddata()CandidateMolecule.__init__()
SimulatorSimulator.__init__()Simulator.configSimulator.rngSimulator.surfSimulator.molgroupsSimulator.molgrcountSimulator.bpSimulator.flux_flagSimulator.total_molecule_counterSimulator.outer_radsSimulator.minmax_radsSimulator.mol_dataSimulator.__unclaimedSimulator._calculate_radii()Simulator.attempt_place_molecule()Simulator.update_placement()Simulator.trim_buffer()Simulator.plot_covered_grid()Simulator.attempt_cascading_placement()Simulator.attempt_random_placement()Simulator.analyse_gap_size()
SurfaceSurface.__init__()Surface.configSurface.lattice_typeSurface.sitesSurface.simple_shape_flagSurface.xsizeSurface.ysizeSurface.zsizeSurface.all_site_countSurface.lattice_aSurface.sticking_probabilitySurface.x_maxSurface.y_maxSurface.areaSurface.grid_indexSurface.grid_coordinatesSurface.bpSurface.treeSurface._estimate_site_count()Surface.generate_grid()Surface._set_xy_max()Surface.generate_custom_surface()Surface.plot_surface_sites()
MoleculeDataMoleculeData.__init__()MoleculeData.max_array_lengthMoleculeData.mol_counterMoleculeData.current_mol_idMoleculeData.mirr_counterMoleculeData.current_mirror_numMoleculeData.last_accessed_idxMoleculeData._header_namesMoleculeData._column_datatypesMoleculeData._heads_dtypesMoleculeData._fill_valsMoleculeData.stored_dataMoleculeData.mol_treeMoleculeData._mirr_namesMoleculeData._mirr_datatypesMoleculeData._mirr_heads_dtypesMoleculeData._mirr_fill_valsMoleculeData.stored_mirr_dataMoleculeData.mirr_treeMoleculeData._otomir_namesMoleculeData._otomir_typesMoleculeData._otomir_heads_dtypesMoleculeData._otomir_fill_valsMoleculeData.orig_to_mirrorsMoleculeData.coordsMoleculeData.mirror_coordsMoleculeData.make_struct_array()MoleculeData.add_entry()MoleculeData.add_mirror()
- adsorpy.rsa_calculator module
- adsorpy.rsa_config module
- adsorpy.run_simulation module
- adsorpy.typing module