double Reflection::meanSigma(bool friedel)
{
int num = (int)millerCount();
int count = 0;
double total_sigi = 0;
for (int i = 0; i < num; i++)
{
MillerPtr aMiller = miller(i);
if (aMiller->accepted())
{
total_sigi += aMiller->getSigma();
count++;
}
}
total_sigi /= count;
if (total_sigi == 0)
return nan(" ");
return total_sigi;
}
void Reflection::reflectionDescription()
{
int acceptedCount = 0;
std::ostringstream logged;
for (int i = 0; i < millerCount(); i++)
{
MillerPtr miller = this->miller(i);
logged << miller->getH() << "\t" << miller->getK() << "\t" << miller->getL() << "\t"
<< miller->getRawIntensity() << "\t"
<< "\t" << miller->getSigma() << "\t" << miller->getFilename()
<< std::endl;
if (miller->accepted())
acceptedCount++;
}
logged << std::endl;
std::cout << logged.str();
}
double Reflection::meanPartiality(bool withCutoff)
{
int num = millerCount();
double total_partiality = 0;
int count = 0;
for (int i = 0; i < num; i++)
{
MillerPtr miller = millers[i];
if ((miller->accepted() && withCutoff) || !withCutoff)
{
total_partiality += miller->getPartiality();
count++;
}
}
total_partiality /= count;
return total_partiality;
}
double Reflection::meanSigma()
{
int num = (int)millers.size();
int count = 0;
double total_sigi = 0;
for (int i = 0; i < num; i++)
{
MillerPtr miller = millers[i];
if (miller->accepted())
{
total_sigi += miller->getSigma();
count++;
}
}
total_sigi /= count;
return total_sigi;
}
double Reflection::meanWeight()
{
int num = (int)millers.size();
int count = 0;
double total_weight = 0;
for (int i = 0; i < num; i++)
{
MillerPtr miller = millers[i];
if (miller->accepted())
{
total_weight += 1 / pow(miller->getSigma(), 2);
count++;
}
}
total_weight /= count;
return total_weight;
}
double Reflection::meanWeight(bool withCutoff)
{
int num = (int)millerCount();
int count = 0;
double total_weight = 0;
for (int i = 0; i < num; i++)
{
MillerPtr miller = millers[i];
if ((miller->accepted() && withCutoff) || !withCutoff)
{
total_weight += miller->getWeight(withCutoff);
count++;
}
}
total_weight /= count;
return total_weight;
}
