CharmmPsfFile#

Form adapter and capabilities for openmm.CharmmPsfFile.

  • Technical Form Name: openmm.CharmmPsfFile

  • Form Type: class

Added in version 1.0.0.

API documentation

  • Form adapter module: molsysmt.form.openmm_CharmmPsfFile

Overview#

openmm.CharmmPsfFile is a supported representation form in MolSysMT. Form adapter and capabilities for openmm.CharmmPsfFile.

Supported attributes#

The openmm.CharmmPsfFile form container supports a total of 9 attributes:

Category

Subcategory / Level

Supported Attributes

Topological

Atom Level

atom_index, atom_name, atom_id, atom_type

Topological

Group Level

group_index, group_name, group_id, group_type

Structural

Periodic Box

box

Structural

Other Attributes

atom_index

Implemented operations#

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

Function / Module

Description

extract()

Extracts a subset of atoms, groups, or structures into a new openmm.CharmmPsfFile instance.

copy()

Creates an independent deep copy of the openmm.CharmmPsfFile object in memory.

add()

Adds elements from another system into an existing openmm.CharmmPsfFile instance.

merge()

Merges multiple systems into a single combined openmm.CharmmPsfFile object.

append_structures()

Appends new coordinate frames or trajectories to the structures container.

get_topological_attributes

Module containing getters for topological attributes.

get_structural_attributes

Module containing getters for structural attributes.

set

Module containing setters for updating coordinates, box dimensions, or attributes in-place.

iterators

Module providing iterators for streaming trajectory frames and structures.

has_attribute()

Checks whether a specific attribute name is supported by openmm.CharmmPsfFile.

is_form()

Returns True if the provided object is an instance of openmm.CharmmPsfFile.

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.openmm_CharmmPsfFile:

Target Form

Form Type

API Documentation

molsysmt.Topology

class

to_molsysmt_Topology()

openmm.CharmmPsfFile

class

to_openmm_CharmmPsfFile()

openmm.Topology

class

to_openmm_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: