Parser
AmberV22Parser()
¶
Bases: FileParser[AmberV22State]
A concrete FileParser implementation for Amber v22 output files.
This parser specializes in understanding the structure of Amber 22 PMEMD
output files. It uses a StateScanner configured with AMBER_V22_PATTERNS
to identify different sections (states) within the file and then employs
specific StateParser instances (e.g., AmberSystemInfoParser,
AmberResultsParser) to extract structured data from those sections.
Inherits from
FileParser[AmberV22State]: The generic base class for file parsers,
specialized for AmberV22State enum.
Initializes the AmberV22Parser.
Configures the internal StateScanner with Amber v22 specific patterns
and sets up a dictionary of StateParser instances for handling
different identified states within the Amber output file.
parse_file(file_path)
¶
Scan and parse file into regions with data ready to put into a store.
This method performs the complete parsing workflow for an Amber v22
output file. It first reads the file, then scans it to identify
state transitions, and finally iterates through these transitions
to parse each relevant region using the appropriate StateParser.
The extracted data is then encapsulated into ParsedRegion objects
and aggregated into a ParsedFile.
| PARAMETER | DESCRIPTION |
|---|---|
|
Path to the Amber v22 output file to parse.
TYPE:
|
| RETURNS | DESCRIPTION |
|---|---|
ParsedFile
|
A |