Class GaussianIVCoordParser

• Defined in File gaussian_ivcoord_parser.h

Inheritance Relationships

Base Type

• public IIVCoordParser (Class IIVCoordParser)

Class Documentation

class GaussianIVCoordParser : public IIVCoordParser

Implements IIVCoordParser for Gaussian output files (.log / .out)

Public Functions

virtual bool can_parse(const std::string &filepath) override

Detect whether this parser can handle the given file.

Should be fast (read a small number of lines only). Must not throw.

Parameters:

filepath – Absolute or relative path to the output file.

Returns:

true if the file belongs to the QC program this parser handles.

virtual IVCoordData parse(const std::string &filepath) override

Parse the file and return geometry + displacement data.

Called only when can_parse() already returned true for this file.

Parameters:

filepath – Absolute or relative path to the output file.

Returns:

Populated IVCoordData (check parsed_ok and error_message).