void GraphDrawer::plotReflectionFromMtzs(std::vector<MtzPtr> mtzs, int h, int k, int l)
{
int index = Reflection::reflectionIdForCoordinates(h, k, l);
std::cout << "filename,intensity,+-,resolution" << std::endl;
for (int i = 0; i < mtzs.size(); i++)
{
MtzPtr mtz = mtzs[i];
for (int j = 0; j < mtz->reflectionCount(); j++)
{
Reflection *refl = mtz->reflection(j);
long unsigned int thisID = refl->getReflId();
if (thisID != index)
{
continue;
}
std::cout << mtz->getFilename().substr(0, 4) << "\t" << refl->meanIntensity() << "\t" << refl->meanSigma() << "\t" << refl->miller(0)->getPhase() << "\t" << 1 / refl->getResolution() << std::endl;
}
}
}
SpectrumBeam::SpectrumBeam(GaussianBeamPtr gaussianStart, MtzPtr mtzStart)
{
// double originalBandwidth = GaussianBeam::getBandwidthA(&*gaussianStart);
double originalWavelength = GaussianBeam::getWavelengthA(&*gaussianStart);
double lowRes = 1.9;
double highRes = 1.6;
for (int i = 0; i < mtzStart->reflectionCount(); i++)
{
Reflection *single = mtzStart->reflection(i);
if (!single->acceptedCount())
continue;
if (!single->betweenResolutions(lowRes, highRes))
continue;
MtzManager *reference = MtzManager::getReferenceManager();
Reflection *holder;
reference->findReflectionWithId(single->getReflId(), &holder);
if (!holder)
continue;
double merged = holder->meanIntensity();
double unmerged = single->acceptedMiller(0)->getRawIntensity();
double ratio = unmerged / merged;
double wavelength = single->acceptedMiller(0)->getWavelength();
if (!(wavelength == wavelength && ratio == ratio))
continue;
double value = gaussianStart->valueAtWavelength(wavelength);
if (ratio < 0)
ratio = 0;
spectrum[wavelength] = value;// * ratio;
// std::cout << wavelength << "," << spectrum[wavelength] << std::endl;
}
/*
for (double i = originalWavelength - 3 * originalBandwidth; i <= originalWavelength + 3 * originalBandwidth; i += originalBandwidth / 6)
{
double value = gaussianStart->valueAtWavelength(i);
// std::cout << value << ", ";
spectrum[i] = value;
}
*/
// std::cout << std::endl;
wavelength = originalWavelength;
}