File indexing completed on 2024-04-28 07:28:50

 /*
     SPDX-FileCopyrightText: 2006 Carsten Niehaus <cniehaus@kde.org>
     SPDX-FileCopyrightText: 2007-2008 Marcus D. Hanwell <marcus@cryos.org>
     SPDX-FileCopyrightText: 2016 Andreas Cord-Landwehr <cordlandwehr@kde.org>
     SPDX-License-Identifier: GPL-2.0-or-later
 */
 
 #include "iowrapper.h"
 
 #include <fstream>
 #include <iostream>
 
 #include <avogadro/core/molecule.h>
 #include <avogadro/io/cmlformat.h>
 #include <avogadro/io/pdbformat.h>
 #include <avogadro/io/xyzformat.h>
 
 #include <QDebug>
 #include <QFile>
 #include <QFileInfo>
 #include <QMessageBox>
 #include <QRegularExpression>
 
 #include <KLocalizedString>
 
 std::unique_ptr<Avogadro::Core::Molecule> IoWrapper::readMolecule(const QString &filename)
 {
     std::ifstream inFileStream(QFile::encodeName(filename).constData());
     if (!inFileStream) {
         QMessageBox::warning(nullptr, i18n("Problem while opening the file"), i18n("Cannot open the specified file."));
         return nullptr;
     }
 
     auto mol = std::make_unique<Avogadro::Core::Molecule>();
     auto format = getFileReader(QFileInfo(filename).suffix());
 
     if (!format) {
         qCritical() << "Could not initialize file reader for file " << filename;
         return nullptr;
     }
 
     if (!format->read(inFileStream, *mol)) {
         qCritical() << "Could not read file " << filename << "; Error message: " << QString().fromStdString(format->error());
         return nullptr;
     }
 
     return mol;
 }
 
 bool IoWrapper::writeMolecule(const QString &filename, Avogadro::Core::Molecule *mol)
 {
     std::ofstream outFileStream(QFile::encodeName(filename).constData());
     if (!outFileStream) {
         QMessageBox::warning(nullptr, i18n("Sorry"), i18n("Cannot save to the specified file."));
         return false;
     }
     Avogadro::Io::CmlFormat cmlFormat;
     if (!cmlFormat.write(outFileStream, *mol)) {
         qCritical() << "Could not read file:" << filename;
         return false;
     }
     return true;
 }
 
 QString IoWrapper::getFormula(Avogadro::QtGui::Molecule *molecule)
 {
     return QString::fromStdString(molecule->formula());
 }
 
 QString IoWrapper::getPrettyFormula(Avogadro::QtGui::Molecule *molecule)
 {
     QString formula = QString::fromStdString(molecule->formula());
     formula.replace(QRegularExpression("(\\d+)"), "<sub>\\1</sub>");
     return formula;
 }
 
 std::unique_ptr<Avogadro::Io::FileFormat> IoWrapper::getFileReader(const QString &format)
 {
     if (format == QStringLiteral("cml")) {
         return std::make_unique<Avogadro::Io::CmlFormat>();
     } else if (format == QStringLiteral("pdb")) {
         return std::make_unique<Avogadro::Io::PdbFormat>();
     } else if (format == QStringLiteral("xyz")) {
         return std::make_unique<Avogadro::Io::XyzFormat>();
     } else {
         return nullptr;
     }
 }