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.