private void customizeJob() { fireIOSettingQuestion(optimize); try { if (optimize.isSet()) { mopacCommands.setSetting("PM3 NOINTER NOMM BONDS MULLIK PRECISE"); } else { mopacCommands.setSetting("PM3 NOINTER NOMM BONDS MULLIK XYZ 1SCF"); } } catch (CDKException exception) { throw new IllegalArgumentException(exception); } fireIOSettingQuestion(mopacCommands); }
private void customizeJob() { fireIOSettingQuestion(optimize); try { if (optimize.isSet()) { mopacCommands.setSetting("PM3 NOINTER NOMM BONDS MULLIK PRECISE"); } else { mopacCommands.setSetting("PM3 NOINTER NOMM BONDS MULLIK XYZ 1SCF"); } } catch (CDKException exception) { throw new IllegalArgumentException(exception); } fireIOSettingQuestion(mopacCommands); }