pq_input_file_reader
A module containing the PQ_InputFileReader class.
Summary
Classes:
Reads a PQ input file and parses it. |
Reference
- class PQInputFileReader(filename: str)[source]
Bases:
_OutputFileMixinReads a PQ input file and parses it.
- Parameters:
_OutputFileMixin (class) – mixin class containing all output and start file keys
Initialize the PQ_InputFileReader class.
self.format is set to InputFileFormat.PQ. A parser is created using the InputFileParser class.
- Parameters:
filename (str) – filename of the input file
- continue_input_file(
- n: PositiveInt,
Creates n new input files by increasing the number in the filename by one. All other numbers in the start- and output-files within the input file are increased by one as well.
- Parameters:
n (int) – number of new input files to be created
- Raises:
PQValueError – if the n parsed from the output files defined in the input file does not match the n parsed from the input file name
PQValueError – if the n parsed from the start file does not match the n parsed from the output files
- read()[source]
Reads the input file and parses it.
The dictionary is set to the dictionary returned by the parser. The raw_input_file is set to the raw_input_file returned by the parser.
- Raises:
PQValueError – if no start file is defined in the input file
- property charge_file: str
The charge file of the simulation.
- Type:
str
- property energy_file: str
The energy file of the simulation.
- Type:
str
- property file_prefix: str
The file prefix of the simulation.
- Type:
str
- property force_file: str
The force file of the simulation.
- Type:
str
- property info_file: str
The info file of the simulation.
- Type:
str
- property is_rpmd_start_file_defined: bool
Whether a rpmd start file is defined in the input file.
- Type:
bool
- property is_start_file_defined: bool
Whether a start file is defined in the input file.
- Type:
bool
- logger = <CustomLogger PQAnalysis.PQInputFileReader (INFO)>
- property output_file: str
The output file of the simulation.
- Type:
str
- output_file_keys = ['restart_file', 'traj_file', 'vel_file', 'force_file', 'charge_file', 'energy_file', 'info_file', 'output_file', 'file_prefix', 'rpmd_restart_file', 'rpmd_traj_file', 'rpmd_vel_file', 'rpmd_force_file', 'rpmd_energy_file', 'rpmd_charge_file']
- property restart_file: str
The restart file of the simulation.
- Type:
str
- property rpmd_charge_file: str
The rpmd charge file of the simulation.
- Type:
str
- property rpmd_energy_file: str
The rpmd energy file of the simulation.
- Type:
str
- property rpmd_force_file: str
The rpmd force file of the simulation.
- Type:
str
- property rpmd_restart_file: str
The rpmd restart file of the simulation.
- Type:
str
- property rpmd_start_file: str
The rpmd start file of the simulation.
- Type:
str
- property rpmd_trajectory_file: str
The rpmd trajectory file of the simulation.
- Type:
str
- property rpmd_velocity_file: str
The rpmd velocity file of the simulation.
- Type:
str
- property start_file: str
The start file of the simulation.
- Type:
str
- start_file_keys = ['start_file', 'rpmd_start_file']
- property trajectory_file: str
The trajectory file of the simulation.
- Type:
str
- property velocity_file: str
The velocity file of the simulation.
- Type:
str