topology_file_reader

A module to read a topology file for the bonded topology of the PQ or QMCFC project and return a BondedTopology object. For more information please visit the documentation page of PQ https://molarverse.github.io/PQ/

Summary

Classes:

TopologyFileReader

A class to read a topology file for the bonded topology of the PQ or QMCFC project and return a BondedTopology object.

Reference

class TopologyFileReader(filename: str)[source]

Bases: BaseReader

A class to read a topology file for the bonded topology of the PQ or QMCFC project and return a BondedTopology object. The topology file can have the following blocks in any order and case-insensitive: - bonds - shake - angles - dihedrals - impropers

For more information please visit the documentation page of PQ https://molarverse.github.io/PQ/

Parameters:: filename (str) – The filename of the topology file.

read() → BondedTopology[source]

Read the topology file and return a BondedTopology object.

It gets all defined blocks in the topology file and parses them to create a BondedTopology object.

Returns:: A BondedTopology object.
Return type:: BondedTopology

logger = <CustomLogger PQAnalysis.TopologyFileReader (INFO)>