GaffCalculatorSettings.h

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#ifndef MOLECULARMECHANICS_GAFFCALCULATORSETTINGS_H
#define MOLECULARMECHANICS_GAFFCALCULATORSETTINGS_H

#include <Swoose/Utilities/SettingsPopulator.h>

namespace Scine {
namespace MolecularMechanics {

class GaffCalculatorSettings : public Scine::Utils::Settings {
 public:
  GaffCalculatorSettings() : Settings("GaffCalculatorSettings") {
    using namespace SwooseUtilities;
    SettingsPopulator::addPrintContributionsMolecularMechanicsOption(_fields);
    SettingsPopulator::addOnlyCalculateBondedContribution(_fields);
    SettingsPopulator::addParameterAndConnectivityFile(_fields, true);
    SettingsPopulator::addDetectBondsWithCovalentRadiiOption(_fields);
    SettingsPopulator::addNonCovalentCutoffRadius(_fields);
    SettingsPopulator::addGaffAtomicChargesFile(_fields);
    SettingsPopulator::addGaffAtomTypesFile(_fields);
    SettingsPopulator::addApplyCutoffDuringInitializationOption(_fields);
    resetToDefaults();
  };
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_GAFFCALCULATORSETTINGS_H