topology.utils

topology.utils

Functions

Name Description
get_moleculetype_atomics Get content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.
get_moleculetype_header Get content of the header of a moleculetype from a topology dict.
get_protein_section Get content of a section in the first moleculetype (protein) from a topology dict.
get_top_section Get content of a section from a topology dict.
set_moleculetype_atomics Set content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.
set_protein_section Set content of a section in the first moleculetype (protein) from a topology dict.
set_top_section Set content of a section from a topology dict.

get_moleculetype_atomics

topology.utils.get_moleculetype_atomics(top, moleculetype)

Get content of subsections (atoms/bonds/angles etc.) of a moleculetype from a topology dict.

Resolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.

get_moleculetype_header

topology.utils.get_moleculetype_header(top, moleculetype)

Get content of the header of a moleculetype from a topology dict.

Resolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.

get_protein_section

topology.utils.get_protein_section(top, name)

Get content of a section in the first moleculetype (protein) from a topology dict.

get_top_section

topology.utils.get_top_section(top, name, moleculetype=None)

Get content of a section from a topology dict.

Resolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.

set_moleculetype_atomics

topology.utils.set_moleculetype_atomics(top, moleculetype, atomics)

Set content of the atomics (atoms/bonds/angles etc.) of a moleculetype from a topology dict.

Resolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.

set_protein_section

topology.utils.set_protein_section(top, name, value)

Set content of a section in the first moleculetype (protein) from a topology dict.

set_top_section

topology.utils.set_top_section(top, name, value, moleculetype=None)

Set content of a section from a topology dict.

Resolves any #ifdef statements by check in the top[‘define’] dict and chooses the ‘content’ or ‘else_content’ depending on the result.

Back to top