void showParameters(const OpenBabel::OBSpectrophore& spec, const std::string& ifile) { std::string msg; std::cout << std::endl; std::cout << "*******************************************" << std::endl; std::cout << "SPECTROPHORE(TM) CALCULATOR: OBSPECTROPHORE" << std::endl; std::cout << "*******************************************" << std::endl; std::cout << std::endl; std::cout << "Input file: " << ifile << std::endl; OpenBabel::OBSpectrophore::NormalizationOption n = spec.GetNormalization(); switch (n) { case OpenBabel::OBSpectrophore::NoNormalization: msg = "No"; break; case OpenBabel::OBSpectrophore::NormalizationTowardsZeroMean: msg = "ZeroMean"; break; case OpenBabel::OBSpectrophore::NormalizationTowardsUnitStd: msg = "UnitStd"; break; case OpenBabel::OBSpectrophore::NormalizationTowardsZeroMeanAndUnitStd: msg = "ZeroMeanAndUnitStd"; break; } std::cout << "Normalization: " << msg << std::endl; OpenBabel::OBSpectrophore::AccuracyOption a = spec.GetAccuracy(); switch (a) { case OpenBabel::OBSpectrophore::AngStepSize1: msg = "1"; break; case OpenBabel::OBSpectrophore::AngStepSize2: msg = "2"; break; case OpenBabel::OBSpectrophore::AngStepSize5: msg = "5"; break; case OpenBabel::OBSpectrophore::AngStepSize10: msg = "10"; break; case OpenBabel::OBSpectrophore::AngStepSize15: msg = "15"; break; case OpenBabel::OBSpectrophore::AngStepSize20: msg = "20"; break; case OpenBabel::OBSpectrophore::AngStepSize30: msg = "30"; break; case OpenBabel::OBSpectrophore::AngStepSize36: msg = "36"; break; case OpenBabel::OBSpectrophore::AngStepSize45: msg = "45"; break; case OpenBabel::OBSpectrophore::AngStepSize60: msg = "60"; break; } std::cout << "Accuracy: " << msg << " degrees" << std::endl; OpenBabel::OBSpectrophore::StereoOption s = spec.GetStereo(); switch (s) { case OpenBabel::OBSpectrophore::NoStereoSpecificProbes: msg = "No"; break; case OpenBabel::OBSpectrophore::UniqueStereoSpecificProbes: msg = "Unique"; break; case OpenBabel::OBSpectrophore::MirrorStereoSpecificProbes: msg = "Mirror"; break; case OpenBabel::OBSpectrophore::AllStereoSpecificProbes: msg = "All"; break; } std::cout << "Stereo treatment: " << msg << std::endl; double r = spec.GetResolution(); std::cout << "Resolution: " << r << " Angstrom" << std::endl; std::cout << std::endl; }