示例#1
0
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;
        }
    }
}
示例#2
0
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;
}