void Nmr::updatePlot()
{
m_plot->clearGraphs();
QList<double> data;
QString isotope(currentIsotope());
if (isotope.isEmpty()) {
data = m_data.shieldings();
m_plot->xAxis->setLabel("Nuclear Shielding (ppm)");
}else {
data = computeShifts(currentReference(), isotope);
m_plot->xAxis->setLabel("Chemical Shift (ppm)");
}
if (m_ui->impulseButton->isChecked()) {
// the range is really determining the resolution here
plotImpulse(data, standardRange(isotope));
}else if (m_ui->lorentzianButton->isChecked()) {
// There has to be an easier way
double min(m_plot->xAxis->pixelToCoord(m_plot->axisRect()->right()));
double max(m_plot->xAxis->pixelToCoord(m_plot->axisRect()->left()));
plotSpectrum(data, qMakePair(min, max));
}
m_plot->replot();
}
void Nmr::on_isotopeCombo_currentIndexChanged(QString const& text)
{
QString isotope(currentIsotope(text));
Data::NmrReferenceLibrary& library(Data::NmrReferenceLibrary::instance());
QList<Data::NmrReference const*> refs(library.filter(isotope));
QStringList systems;
QList<Data::NmrReference const*>::iterator iter;
for (iter = refs.begin(); iter != refs.end(); ++iter) {
QString system((*iter)->system());
if (!systems.contains(system)) systems.append(system);
}
QComboBox* combo(m_ui->systemCombo);
combo->clear();
combo->addItems(systems);
loadShifts(currentReference(), isotope);
QPair<double, double> range(standardRange(isotope));
m_plot->xAxis->setRange(range.first, range.second);
updatePlot();
}
Data::NmrReference const* Nmr::currentReference()
{
Data::NmrReference const* reference;
QString isotope(currentIsotope());
QString system(m_ui->systemCombo->currentText());
QString method(m_ui->methodCombo->currentText());
Data::NmrReferenceLibrary& library(Data::NmrReferenceLibrary::instance());
QList<Data::NmrReference const*> refs(library.filter(isotope, system, method));
if (refs.size() == 1) {
reference = refs.first();
//qDebug() << "Found reference:";
//reference->dump();
}else {
reference = 0;
//qDebug() << "No reference found for" << isotope << system << method;
}
return reference;
}
void Nmr::on_systemCombo_currentIndexChanged(QString const& text)
{
QString isotope(currentIsotope());
Data::NmrReferenceLibrary& library(Data::NmrReferenceLibrary::instance());
QString method(m_data.method());
QList<Data::NmrReference const*> refs(library.filter(isotope, text, method));
QStringList methods;
QList<Data::NmrReference const*>::iterator iter;
for (iter = refs.begin(); iter != refs.end(); ++iter) {
method = (*iter)->method();
if (!methods.contains(method)) methods.append(method);
}
QComboBox* combo(m_ui->methodCombo);
combo->clear();
combo->addItems(methods);
loadShifts(currentReference(), isotope);
updatePlot();
}
int DripLine::createFile(const std::string& file) const noexcept
{
std::ifstream modelFile(FRDM_file, std::ios::binary);
if (!modelFile)
{
std::cerr << "\n"
<< "***ERROR***: " << FRDM_file << " couldn't be opened, does it exist?"
<< "\n"
<< std::endl;
return 1;
}
std::ofstream dripFile(file, std::ios::binary);
if (!dripFile)
{
std::cerr << "\n"
<< "***ERROR***: " << file << " couldn't be opened to write to"
<< "\n"
<< std::endl;
return 2;
}
dripFile << "# N Z drip[MeV]\n"
<< "#------------------" << std::endl;
dripFile.precision(4);
// Starting values come from the FRLDM file
int currentSingleProton = 7;
int currentSingleNeutron = 7;
int previousSingleNeutron = 8;
int previousSingleProton = 0;
int currentDoubleProton = 7;
int currentDoubleNeutron = 7;
int previousDoubleNeutron = 8;
int previousDoubleProton = 0;
int nucleonWidth = 4;
int dripWidth = 8;
// Rather than use a vector of Nuclide(216), create a new
// smaller(56) struct to store the required values and
// create a vector of these.
struct isotope
{
int A = 0;
int Z = 0;
int N = 0;
double s_n = 0.0;
double s_2n = 0.0;
double s_p = 0.0;
double s_2p = 0.0;
double ME = 0.0;
};
std::vector<isotope> dripNuc;
std::string dataline;
while (std::getline(modelFile, dataline))
{
if (dataline.empty() || dataline.at(0) == '#')
{
continue;
}
std::istringstream dripData(dataline);
std::string dummy;
dripNuc.emplace_back(isotope());
auto currentIsotope = std::rbegin(dripNuc);
dripData >> currentIsotope->A >> currentIsotope->Z >> dummy >> currentIsotope->ME;
currentIsotope->N = currentIsotope->A - currentIsotope->Z;
// File is ordered in Z then A, by looping through backwards,
// we do not need to traverse the entire contents as we can stop
// once values get too far apart to provide data.
for (auto otherIsotope = currentIsotope; otherIsotope != std::rend(dripNuc); ++otherIsotope)
{
// Depending on the drip line, we can break when differences
// in N or Z get too larger i.e. 2 for single particle and
// 3 for double particle lines.
if ((the_line == LineType::singleneutron && currentIsotope->N - otherIsotope->N >= 2)
|| (the_line == LineType::doubleneutron && currentIsotope->N - otherIsotope->N >= 3)
|| (the_line == LineType::singleproton && currentIsotope->Z - otherIsotope->Z >= 2)
|| (the_line == LineType::doubleproton && currentIsotope->Z - otherIsotope->Z >= 3))
{
break;
}
if (currentIsotope->A - otherIsotope->A == 1)
{
// S(n) = M(Z,N-1) - M(Z,N) + M(0,1)
if (the_line == LineType::singleneutron && otherIsotope->Z == currentIsotope->Z
&& currentSingleProton < currentIsotope->Z)
{
currentIsotope->s_n = otherIsotope->ME - currentIsotope->ME + neutron_mass;
if (currentIsotope->s_n < 0.0)
{
dripFile << std::fixed << std::setw(nucleonWidth) << currentIsotope->N << " "
<< std::setw(nucleonWidth) << currentIsotope->Z << " " << std::setw(dripWidth)
<< currentIsotope->s_n << "\n"
<< std::setw(nucleonWidth) << currentIsotope->N << " " << std::setw(nucleonWidth)
<< currentIsotope->Z + 1 << " " << std::setw(dripWidth) << currentIsotope->s_n
<< std::endl;
++currentSingleProton;
}
}
// S(p) = M(Z-1,N) - M(Z,N) + M(1,0)
if (the_line == LineType::singleproton && otherIsotope->N == currentIsotope->N
&& currentSingleNeutron < currentIsotope->N)
{
currentIsotope->s_p = otherIsotope->ME - currentIsotope->ME + proton_mass;
if (currentIsotope->s_p < 0.0)
{
if (currentIsotope->N != previousSingleNeutron)
{
dripFile << std::fixed << std::setw(nucleonWidth) << previousSingleNeutron + 1 << " "
<< std::setw(nucleonWidth) << previousSingleProton << " " << std::setw(dripWidth)
<< currentIsotope->s_p << std::endl;
}
dripFile << std::fixed << std::setw(nucleonWidth) << currentIsotope->N << " "
<< std::setw(nucleonWidth) << currentIsotope->Z << " " << std::setw(dripWidth)
<< currentIsotope->s_p << std::endl;
++currentSingleNeutron;
previousSingleProton = currentIsotope->Z;
previousSingleNeutron = currentIsotope->N;
}
}
}
else if (currentIsotope->A - otherIsotope->A == 2)
{
// S(2n) = M(Z,N-2) - M(Z,N) + 2*M(0,1)
if (the_line == LineType::doubleneutron && otherIsotope->Z == currentIsotope->Z
&& currentDoubleProton < currentIsotope->Z)
{
currentIsotope->s_2n = otherIsotope->ME - currentIsotope->ME + 2.0 * neutron_mass;
if (currentIsotope->s_2n < 0.0)
{
dripFile << std::fixed << std::setw(nucleonWidth) << currentIsotope->N << " "
<< std::setw(nucleonWidth) << currentIsotope->Z << " " << std::setw(dripWidth)
<< currentIsotope->s_2n << "\n"
<< std::setw(nucleonWidth) << currentIsotope->N << " " << std::setw(nucleonWidth)
<< currentIsotope->Z + 1 << " " << std::setw(dripWidth) << currentIsotope->s_2n
<< std::endl;
++currentDoubleProton;
}
}
// S(2p) = M(Z-2,N) - M(Z,N) + 2*M(1,0)
if (the_line == LineType::doubleproton && otherIsotope->N == currentIsotope->N
&& currentDoubleNeutron < currentIsotope->N)
{
currentIsotope->s_2p = otherIsotope->ME - currentIsotope->ME + 2.0 * proton_mass;
if (currentIsotope->s_2p < 0.0)
{
if (currentIsotope->N != previousDoubleNeutron)
{
dripFile << std::fixed << std::setw(nucleonWidth) << previousDoubleNeutron + 1 << " "
<< std::setw(nucleonWidth) << previousDoubleProton << " " << std::setw(dripWidth)
<< currentIsotope->s_2p << std::endl;
}
dripFile << std::fixed << std::setw(nucleonWidth) << currentIsotope->N << " "
<< std::setw(nucleonWidth) << currentIsotope->Z << " " << std::setw(dripWidth)
<< currentIsotope->s_2p << std::endl;
++currentDoubleNeutron;
previousDoubleProton = currentIsotope->Z;
previousDoubleNeutron = currentIsotope->N;
}
}
}
}
}
modelFile.close();
dripFile.close();
return 0;
}
