AtomGroup#

Form adapter and capabilities for MDAnalysis.AtomGroup.

  • Technical Form Name: MDAnalysis.AtomGroup

  • Form Type: class

Added in version 1.0.0.

API documentation

  • Form adapter module: molsysmt.form.MDAnalysis_AtomGroup

Overview#

MDAnalysis.AtomGroup is a supported representation form in MolSysMT. Form adapter and capabilities for MDAnalysis.AtomGroup.

Supported attributes#

The MDAnalysis.AtomGroup form container supports a total of 59 attributes:

Category

Subcategory / Level

Supported Attributes

Topological

Atom Level

atom_index, atom_name, atom_id, atom_type, formal_charge

Topological

Group Level

group_index, group_name, group_id, group_type

Topological

Component Level

component_index, component_name, component_id, component_type

Topological

Chain Level

chain_index, chain_name, chain_id, chain_type

Topological

Molecule Level

molecule_index, molecule_name, molecule_id, molecule_type

Topological

Entity Level

entity_index, entity_name, entity_id, entity_type

Topological

Bonds & Connectivity

connectivity_completeness, bond_index, bond_type, bond_order, fractional_bond_order, bond_is_aromatic, bond_evidence, bonded_atoms, n_bonds

Topological

Element Counts

n_atoms, n_groups, n_components, n_chains, n_molecules, n_entities, n_bonds, n_amino_acids, n_nucleotides, n_ions, n_waters, n_small_molecules, n_peptides, n_proteins, n_dnas, n_rnas, n_lipids, n_polysaccharides, n_saccharides

Structural

Coordinates & Conformations

structure_index, structure_id, coordinates, velocities, n_structures

Structural

Periodic Box

box

Structural

Trajectory Metadata

time

Structural

Other Attributes

atom_index, n_atoms

Implemented operations#

The form adapter module molsysmt.form.MDAnalysis_AtomGroup implements the following functions and modules:

Function / Module

Description

extract()

Extracts a subset of atoms, groups, or structures into a new MDAnalysis.AtomGroup instance.

get_topological_attributes

Module containing getters for topological attributes.

get_structural_attributes

Module containing getters for structural attributes.

has_attribute()

Checks whether a specific attribute name is supported by MDAnalysis.AtomGroup.

is_form()

Returns True if the provided object is an instance of MDAnalysis.AtomGroup.

Note

Each form adapter in MolSysMT implements only the specific functions that are meaningful for its data model.

Supported conversions#

The following table lists all direct conversion functions implemented in molsysmt.form.MDAnalysis_AtomGroup:

Target Form

Form Type

API Documentation

MDAnalysis.AtomGroup

class

to_MDAnalysis_AtomGroup()

MDAnalysis.Universe

class

to_MDAnalysis_Universe()

molsysmt.MolSys

class

to_molsysmt_MolSys()

molsysmt.Topology

class

to_molsysmt_Topology()

See also

Foundations & Object Architecture:

  • The Molecular System: The fundamental definition of a molecular system, forms, and attributes in MolSysMT.

  • MolSys: In-depth architectural guide on the native molsysmt.MolSys container.

  • Topology: Architectural specification of the native Topology object.

  • Structures: Architectural specification of the native Structures object.

Form Tools & Conversions: