bool QTAIMWavefunction::initializeWithWFNFile(const QString &fileName)
{
m_initializationSuccessful = false;
QFile file(fileName);
bool fileExists = file.exists();
if( !(fileExists) )
{
m_initializationSuccessful = false;
m_fileDoesNotExist = true;
return m_initializationSuccessful;
}
else
{
m_fileDoesNotExist = false;
}
bool success;
success=file.open(QIODevice::ReadOnly | QIODevice::Text);
if( !(success) )
{
m_initializationSuccessful = false;
m_ioError = true;
return m_initializationSuccessful;
}
else
{
m_ioError = false;
}
m_fileName=fileName;
QTextStream in(&file);
QString fileContents=in.readAll();
file.close();
QStringList fileContentsByLine(fileContents.split("\n"));
// Title/Comment
m_comment=fileContentsByLine.first();
fileContentsByLine.removeFirst();
m_numberOfMolecularOrbitals=fileContentsByLine.first().mid(8,15).toLongLong();
m_numberOfGaussianPrimitives=fileContentsByLine.first().mid(36,8).toLongLong();;
m_numberOfNuclei=fileContentsByLine.first().mid(54,10).toLongLong();;
fileContentsByLine.removeFirst();
// Maximum Number of Nuclei Due to Fixed Format
if( m_numberOfNuclei > 999 )
{
m_initializationSuccessful = false;
m_tooManyNuclei = true;
return m_initializationSuccessful;
}
else
{
m_tooManyNuclei = false ;
}
m_xNuclearCoordinates.resize(m_numberOfNuclei);
m_yNuclearCoordinates.resize(m_numberOfNuclei);
m_zNuclearCoordinates.resize(m_numberOfNuclei);
m_nuclearCharges.resize(m_numberOfNuclei);
for( qint64 i=0; i < m_numberOfNuclei ; ++i )
{
m_xNuclearCoordinates[i]=fileContentsByLine.first().mid(24,13).toDouble();
m_yNuclearCoordinates[i]=fileContentsByLine.first().mid(36,12).toDouble();
m_zNuclearCoordinates[i]=fileContentsByLine.first().mid(48,12).toDouble();
m_nuclearCharges[i]=fileContentsByLine.first().mid(70,3).toLongLong();
fileContentsByLine.removeFirst();
}
QList<qint64> centerAssignmentsList;
while( fileContentsByLine.first().startsWith("CENTRE ASSIGNMENTS") )
{
QString line( fileContentsByLine.first().mid(20,-1) );
qint64 counter=0;
while( counter < line.length() )
{
centerAssignmentsList.append( line.mid(counter,3).toLongLong() );
counter=counter+3;
}
fileContentsByLine.removeFirst();
}
m_xGaussianPrimitiveCenterCoordinates.resize(m_numberOfGaussianPrimitives);
m_yGaussianPrimitiveCenterCoordinates.resize(m_numberOfGaussianPrimitives);
m_zGaussianPrimitiveCenterCoordinates.resize(m_numberOfGaussianPrimitives);
for( qint64 i=0 ; i < m_numberOfGaussianPrimitives ; ++i )
{
m_xGaussianPrimitiveCenterCoordinates[i]=m_xNuclearCoordinates[ centerAssignmentsList.at(i) - 1];
m_yGaussianPrimitiveCenterCoordinates[i]=m_yNuclearCoordinates[ centerAssignmentsList.at(i) - 1];
m_zGaussianPrimitiveCenterCoordinates[i]=m_zNuclearCoordinates[ centerAssignmentsList.at(i) - 1];
}
QList<qint64> typeAssignmentsList;
while( fileContentsByLine.first().startsWith("TYPE ASSIGNMENTS") )
{
QString line( fileContentsByLine.first().mid(20,-1) );
QStringList splitLine( line.split(" ", QString::SkipEmptyParts) );
for( qint64 i=0 ; i < splitLine.length() ; ++i )
{
typeAssignmentsList.append( splitLine.at(i).toLongLong() );
}
fileContentsByLine.removeFirst();
}
m_xGaussianPrimitiveAngularMomenta.resize(m_numberOfGaussianPrimitives);
m_yGaussianPrimitiveAngularMomenta.resize(m_numberOfGaussianPrimitives);
m_zGaussianPrimitiveAngularMomenta.resize(m_numberOfGaussianPrimitives);
for( qint64 i=0 ; i < m_numberOfGaussianPrimitives ; ++i )
{
switch(typeAssignmentsList.at(i))
{
case 1:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 2:
m_xGaussianPrimitiveAngularMomenta[i]=1;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 3:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=1;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 4:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=1;
break;
case 5:
m_xGaussianPrimitiveAngularMomenta[i]=2;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 6:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=2;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 7:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=2;
break;
case 8:
m_xGaussianPrimitiveAngularMomenta[i]=1;
m_yGaussianPrimitiveAngularMomenta[i]=1;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 9:
m_xGaussianPrimitiveAngularMomenta[i]=1;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=1;
break;
case 10:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=1;
m_zGaussianPrimitiveAngularMomenta[i]=1;
break;
case 11:
m_xGaussianPrimitiveAngularMomenta[i]=3;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 12:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=3;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 13:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=3;
break;
case 14:
m_xGaussianPrimitiveAngularMomenta[i]=2;
m_yGaussianPrimitiveAngularMomenta[i]=1;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 15:
m_xGaussianPrimitiveAngularMomenta[i]=2;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=1;
break;
case 16:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=2;
m_zGaussianPrimitiveAngularMomenta[i]=1;
break;
case 17:
m_xGaussianPrimitiveAngularMomenta[i]=1;
m_yGaussianPrimitiveAngularMomenta[i]=2;
m_zGaussianPrimitiveAngularMomenta[i]=0;
break;
case 18:
m_xGaussianPrimitiveAngularMomenta[i]=1;
m_yGaussianPrimitiveAngularMomenta[i]=0;
m_zGaussianPrimitiveAngularMomenta[i]=2;
break;
case 19:
m_xGaussianPrimitiveAngularMomenta[i]=0;
m_yGaussianPrimitiveAngularMomenta[i]=1;
m_zGaussianPrimitiveAngularMomenta[i]=2;
break;
case 20:
m_xGaussianPrimitiveAngularMomenta[i]=1;
m_yGaussianPrimitiveAngularMomenta[i]=1;
m_zGaussianPrimitiveAngularMomenta[i]=1;
break;
default:
m_initializationSuccessful=false;
m_maximumAngularMomentumExceeded=true;
return m_initializationSuccessful;
}
}
m_maximumAngularMomentumExceeded=false;
QList<qreal> exponentsList;
while( fileContentsByLine.first().startsWith("EXPONENTS") )
{
QString line( fileContentsByLine.first().mid(9,-1) );
QStringList splitLine( line.split(" ", QString::SkipEmptyParts) );
for( qint64 i=0 ; i < splitLine.length() ; ++i )
{
QString str( splitLine.at(i) );
QString replacedString( str.replace("d","e",Qt::CaseSensitive).replace("D","e",Qt::CaseSensitive).replace("E","e",Qt::CaseSensitive) );
exponentsList.append( replacedString.toDouble() );
}
fileContentsByLine.removeFirst();
}
m_gaussianPrimitiveExponentCoefficients.resize(m_numberOfGaussianPrimitives);
for( qint64 i=0 ; i < m_numberOfGaussianPrimitives ; ++i)
{
m_gaussianPrimitiveExponentCoefficients[i]=exponentsList.at(i);
}
m_totalEnergy = fileContentsByLine.last().mid(17,20).toDouble();
m_virialRatio = fileContentsByLine.last().mid(55,-1).toDouble();
fileContentsByLine.removeLast();
fileContentsByLine.removeLast();
if(fileContentsByLine.last().trimmed().contains("END DATA",Qt::CaseSensitive)) fileContentsByLine.removeLast();
QStringList moHeaderStringList;
QStringList moCoefficientsStringList;
QList<qreal> moCoefficientsList;
for( qint64 i=0; i< fileContentsByLine.length(); ++i)
{
if( fileContentsByLine.at(i).trimmed().startsWith("MO") )
{
moHeaderStringList.append( fileContentsByLine.at(i) );
}
else
{
moCoefficientsStringList.append( fileContentsByLine.at(i) );
}
}
QList<qreal> molecularOrbitalOccupationNumbersList;
QList<qreal> molecularOrbitalEigenvaluesList;
for( qint64 i=0; i < moHeaderStringList.length() ; ++i)
{
molecularOrbitalOccupationNumbersList.append( moHeaderStringList.at(i).mid(34,13).toDouble() );
molecularOrbitalEigenvaluesList.append( moHeaderStringList.at(i).mid(62,-1).toDouble() );
}
m_molecularOrbitalOccupationNumbers.resize(m_numberOfMolecularOrbitals);
for( qint64 i=0; i < m_numberOfMolecularOrbitals ; ++i )
m_molecularOrbitalOccupationNumbers[i]=molecularOrbitalOccupationNumbersList.at(i);
m_molecularOrbitalEigenvalues.resize(m_numberOfMolecularOrbitals);
for( qint64 i=0; i < m_numberOfMolecularOrbitals ; ++i )
m_molecularOrbitalEigenvalues[i]=molecularOrbitalEigenvaluesList.at(i);
moCoefficientsStringList=moCoefficientsStringList.join(" ").split(" ", QString::SkipEmptyParts);
for( qint64 i=0; i < moCoefficientsStringList.length() ; ++i)
{
QString str( moCoefficientsStringList.at(i) );
QString replacedString( str.replace("d","e",Qt::CaseSensitive).replace("D","e",Qt::CaseSensitive).replace("E","e",Qt::CaseSensitive) );
moCoefficientsList.append( replacedString.toDouble() );
}
m_molecularOrbitalCoefficients.resize( m_numberOfMolecularOrbitals * m_numberOfGaussianPrimitives );
for( qint64 i=0; i < (m_numberOfMolecularOrbitals * m_numberOfGaussianPrimitives) ; ++i )
m_molecularOrbitalCoefficients[i]=moCoefficientsList.at(i);
m_initializationSuccessful = true;
return m_initializationSuccessful;
}
void PlasmoidHandler::createRequiredFiles(const QString &serviceType, const QString &pluginName,
const QString &userName, const QString &userEmail, const QString &fileExtension)
{
// a package may require a file like ui/main.qml
// but the ui dir may not be required, so lets check for them
for (const auto &it : package().requiredFiles()) {
if (m_directoryDefinitions.values().contains(it)) {
const QString dirName(m_directoryDefinitions.key(it));
QDir dir(packagePath() + contentsPrefix());
dir.mkpath(dirName);
dir.cd(dirName);
QFile f;
const QString filePath = dir.path() + QLatin1Char('/') +
m_fileDefinitions[it];
QString templateFilePath;
if (it == QLatin1String("mainscript")) {
if (serviceType == "Plasma/Applet") {
templateFilePath.append("mainPlasmoid");
} else if (serviceType == "KWin/WindowSwitcher") {
templateFilePath.append("mainTabbox");
} else if (serviceType == "KWin/Script") {
templateFilePath.append("mainKWinScript");
} else if (serviceType == "KWin/Effect") {
templateFilePath.append("mainKWinEffect");
}
f.setFileName(QStandardPaths::locate(QStandardPaths::DataLocation,
QStringLiteral("templates/") + templateFilePath + fileExtension));
const bool ok = f.copy(filePath);
if (!ok) {
emit error(QStringLiteral("The mainscript file hasn't been created"));
}
f.setFileName(filePath);
f.open(QIODevice::ReadWrite);
// Now open these files, and substitute the main class, author, email and date fields
QByteArray tmpPluginName(pluginName.toLocal8Bit());
QByteArray tmpAuthor(userName.toLocal8Bit());
QByteArray tmpEmail(userEmail.toLocal8Bit());
QByteArray rawData = f.readAll();
f.close();
f.open(QIODevice::WriteOnly);
QByteArray replacedString("$PLASMOID_NAME");
if (rawData.contains(replacedString)) {
rawData.replace(replacedString, tmpPluginName);
}
replacedString.clear();
replacedString.append("$AUTHOR");
if (rawData.contains(replacedString)) {
rawData.replace(replacedString, tmpAuthor);
}
replacedString.clear();
replacedString.append("$EMAIL");
if (rawData.contains(replacedString)) {
rawData.replace(replacedString, tmpEmail);
}
replacedString.clear();
replacedString.append("$DATE");
QDate date = QDate::currentDate();
QByteArray datetime(date.toString().toUtf8());
QTime time = QTime::currentTime();
datetime.append(", " + time.toString().toUtf8());
if (rawData.contains(replacedString)) {
rawData.replace(replacedString, datetime);
}
f.write(rawData);
f.close();
}
}
}
loadPackage();
}
