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Scine::Sparrow
5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow
5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Class to parse the command line options for non-default options and passes them to a Util::Settings class. This class uses the pImpl idiom to hide the boost::program_options dependency. More...
#include <CommandLineOptions.h>
Classes | |
| struct | Impl |
Public Member Functions | |
| CommandLineOptions (int argc, char *argv[]) | |
| Class constructor, parses the command line arguments and maps them to the according setting. More... | |
| std::string | getCallStatement () const |
| returns the command call used to run the program. | |
| bool | helpRequired () const |
| returns whether the help flag option has been set. | |
| bool | outputToFileRequired () const |
| returns whether the matrices should be saved as files. | |
| std::string | getSelectedMethodName () const |
| returns the method name given as command-line argument. | |
| std::string | getStructureCoordinatesFile () const |
| returns the xyz file containing the coordinates with the desired structures. | |
| std::string | getCalculationDescription () const |
| returns the desired calculation description. | |
| std::string | getLoggerVerbosity () const |
| returns the desired verbosity of the logging. | |
| std::string | getLogFilename () const |
| returns the name of the file where the logging should be printed. | |
| int | getNumberOfOrbitalSteers () const |
| returns the desired number of orbital steers. | |
| bool | gradientRequired () const |
| returns whether the gradients have to be computed. | |
| bool | hessianRequired () const |
| returns whether the hessian matrix has to be computed. | |
| bool | atomicHessiansRequired () const |
| returns whether the atomic Hessians have to be computed. | |
| bool | bondOrdersRequired () const |
| returns whether the bond order matrix has to be computed. | |
| bool | suppressNormalModes () const |
| returns whether the normal modes output is printed or suppressed. | |
| bool | excitedStatesRequired () const |
| returns whether an excited states calculation has to be performed. | |
| bool | orbitalSteeringRequired () const |
| returns whether an orbital steering calculation has to be performed. | |
| bool | wavefunctionRequired () const |
| returns whether the wavefunction output is printed as a molden file. | |
| bool | thermochemistryRequired () const |
| returns whether the thermochemical properties are calculated. | |
| bool | pruneBasis () const |
| returns whether the excited state basis needs to be pruned. | |
| void | updateLogger (Core::Log &log) const |
| updates a logger with the verbosity parsed from the command line. | |
| void | updateSettings (Utils::Settings &settingsToUpdate) const |
| updates a setting with the option parsed from the command line. | |
| void | updateExcitedStatesSettings (Utils::Settings &settingsToUpdate) const |
| updates the excited states setting with the option parsed from the command line. | |
| void | updateOrbitalSteeringSettings (Utils::Settings &settingsToUpdate) const |
| updates the orbital steering setting with the option parsed from the command line. | |
| void | printHelp (std::ostream &out) const |
| prints the help message. | |
Class to parse the command line options for non-default options and passes them to a Util::Settings class. This class uses the pImpl idiom to hide the boost::program_options dependency.
| Scine::Sparrow::CommandLineOptions::CommandLineOptions | ( | int | argc, |
| char * | argv[] | ||
| ) |
Class constructor, parses the command line arguments and maps them to the according setting.
| argv | the vector with the argument strings. |
| argc | the number of arguments. |
1.8.5 
