Class ExtractCoordsCommand

Inheritance Relationships

Base Type

Class Documentation

class ExtractCoordsCommand : public ICommand

Command for parsing and extracting atomic coordinates from Gaussian log files.

This command handles operations specifically targeting the extraction of final or tracked geometry coordinates and supports saving them in .xyz format.

Public Functions

virtual std::string get_name() const override

Retrieves the name of the command.

This name corresponds to the keyword used in the CLI to invoke the command.

Returns:

std::string The command name (e.g., “thermo”, “extract”).

virtual std::string get_description() const override

Retrieves a short description of the command.

This description is displayed in the application’s help menu.

Returns:

std::string A brief description of what the command does.

virtual void parse_args(int argc, char *argv[], int &i, CommandContext &context) override

Parses command-specific arguments from the command line.

Parameters:

  • argc – The total number of command-line arguments.

  • argv – Array of command-line argument strings.

  • i – The current index in argv. Passed by reference to allow the command to consume arguments.

  • context – The CommandContext used to store application-level options and warnings.

virtual int execute(const CommandContext &context) override

Executes the command.

Parameters:

context – The CommandContext containing shared configuration.

Returns:

int The exit code of the execution (0 for success, non-zero for failure).