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;
}
