8 #ifndef SWOOSE_COMMANDLINEOPTIONS_H
9 #define SWOOSE_COMMANDLINEOPTIONS_H
63 std::unique_ptr<Impl> pImpl_;
66 std::string generateCallStatement(
int argc,
char* argv[])
const;
69 template<
class CharPtrType,
class StringType>
70 std::string combineNamesForOptions(CharPtrType nameOfOption, StringType abbreviatedOption)
const;
76 #endif // SWOOSE_COMMANDLINEOPTIONS_H
std::string getStructureFile() const
Returns the path to the molecular structure's XYZ file.
Definition: CommandLineOptions.cpp:87
Definition: CommandLineOptions.cpp:28
bool helpRequired() const
Returns whether the help flag option has been set.
Definition: CommandLineOptions.cpp:78
bool quantumCalculationRequired() const
Returns whether a QM/MM hybrid model is turned on.
Definition: CommandLineOptions.cpp:112
void printHelp(Core::Log &log) const
Prints the help message.
Definition: CommandLineOptions.cpp:82
std::string getSettingsFile() const
Returns the path to the settings YAML file.
Definition: CommandLineOptions.cpp:94
std::string getMode() const
Returns the mode of the Swoose app.
Definition: CommandLineOptions.cpp:101
bool debugLoggingRequired() const
Returns whether debug information should be logged.
Definition: CommandLineOptions.cpp:116
CommandLineOptions(int argc, char *argv[])
Class constructor, parses the command line arguments and maps them to the according setting...
Definition: CommandLineOptions.cpp:34
bool hessianRequired() const
Returns whether a Hessian is required from an MM calculation.
Definition: CommandLineOptions.cpp:108
Class to parse the command line options for non-default options and pass them to a Utils::Settings cl...
Definition: CommandLineOptions.h:28