Attributes

The division in sections must be done: topological, structural, …

To be written soon.

Attributes you can get

The following table shows the list of attribute arguments you can use in molsysmt.basic.get(), together with their meaning and the list of elements they can be used with.

Property	Meaning	Element the property applies
‘index’	index or indices of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘id’	id or ids of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘name’	name or names of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘type’	type or types of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘atom_index’	atom index or indices of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’, ‘bond’
‘atom_id’	atom id or ids of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘atom_name’	atom name or names of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘atom_type’	atom type or types of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘group_index’	group index or indices of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘group_id’	group id or ids of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘group_name’	group name or names of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘group_type’	group type or types of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘component_index’	component index or indices of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘component_id’	component id or ids of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘component_name’	component name or names of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘component_type’	component type or types of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘molecule_index’	molecule index or indices of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘molecule_id’	molecule id or ids of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘molecule_name’	molecule name or names of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘molecule_type’	molecule type or types of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘chain_index’	chain index or indices of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘chain_id’	chain id or ids of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘chain_name’	chain name or names of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘chain_type’	chain type or types of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘entity_index’	entity index or indices of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘entity_id’	entity id or ids of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘entity_name’	entity name or names of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘entity_type’	entity type or types of the list of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’
‘bonded_atoms’	indices of bonded atoms to the atoms defined by indices or selection	‘atom’
‘bond_index’	indices of bonds in the list of elemented elements defined by indices or selection	‘atom’, ‘bond’
‘bond_order’	order of bonds in the list of elemented elements defined by indices or selection	‘bond’
‘bond_type’	indices of bonds in the list of elemented elements defined by indices or selection	‘bond’
‘inner_bonded_atoms’	indices of inner bonded atoms in the list of elemented elements defined by indices or selection	‘atom’
‘inner_bond_index’	indices of inner bonds in the list of elemented elements defined by indices or selection	‘atom’
‘n_atoms’	number of atoms in the set of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’, ‘system’
‘n_groups’	number of groups in the set of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’, ‘system’
‘n_components’	number of components in the set of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’, ‘system’
‘n_molecules’	number of molecules in the set of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’, ‘system’
‘n_chains’	number of chains in the set of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’, ‘system’
‘n_entities’	number of entities in the set of elemented elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’, ‘system’
‘n_bonds’	number of bonds present in the set of elements defined by indices or selection	‘atom’, ‘group’, ‘component’, ‘chain’, ‘molecule’, ‘entity’, ‘system’, ‘bond’
‘n_inner_bonds’	number of inner bonds present in the set of elements defined by indices or selection	‘atom’
‘n_aminoacids’	number of groups aminoacid type in the system	‘system’
‘n_nucleotides’	number of groups nucleotide type in the system	‘system’
‘n_ions’	number of molecules ion type in the system	‘system’
‘n_waters’	number of molecules water type in the system	‘system’
‘n_cosolutes’	number of molecules cosolute type in the system	‘system’
‘n_small_molecules’	number of molecules small molecule type in the system	‘system’
‘n_peptides’	number of molecules peptide type in the system	‘system’
‘n_proteins’	number of molecules protein type in the system	‘system’
‘n_adns’	number of molecules adn type in the system	‘system’
‘n_arns’	number of molecules arn type in the system	‘system’
‘step’	steps or model indices array the trajectory	‘system’
‘time’	times array in the trajectory	‘system’
‘box’	box vectors defining the periodic box of the system -if any-	‘system’
‘box_shape’	box shape of the periodic box of the system -if any-	‘system’
‘box_lengths’	edge lengths of the periodic box of the system -if any-	‘system’
‘box_angles’	vertices angles of the periodic box of the system -if any-	‘system’
‘box_volume’	volume of the periodic box of the system -if any-	‘system’
‘coordinates’	coordinates of atoms present in the set of elements defined by indices or selection	‘atom’, ‘system’
‘n_structures’	number of structures stored in the trajectory	‘atom’, ‘system’