saving of moldyn data

tools/moldyn/moldyn-loader.h

@@ -32,25 +32,18 @@ class MolFrame
 
 
 		void AddAtomConfig(std::vector<t_vec>&& config)
-		{
-			m_config.emplace_back(std::move(config));
-		}
+		{ m_config.emplace_back(std::move(config)); }
 
 		void AddAtomConfig(const std::vector<t_vec>& config)
-		{
-			m_config.push_back(config);
-		}
+		{ m_config.push_back(config); }
 
 
 		std::size_t GetNumAtoms() const
-		{
-			return m_config.size();
-		}
+		{ return m_config.size(); }
 
 		const std::vector<t_vec>& GetCoords(std::size_t atomidx) const
-		{
-			return m_config[atomidx];
-		}
+		{ return m_config[atomidx]; }
+
 
 	private:
 		// atoms -> coordinates
@@ -125,6 +118,21 @@ class MolDyn
 
 
 
+		void Clear()
+		{
+			m_vecAtoms.clear();
+			m_vecAtomNums.clear();
+			m_frames.clear();
+
+			m_sigLoadProgress.disconnect_all_slots();
+			m_sigSaveProgress.disconnect_all_slots();
+		}
+
+
+
+		/**
+		 * loading of files
+		 */
 		bool LoadFile(const std::string& filename, unsigned int frameskip = 0)
 		{
 			const std::string strDelim{" \t"};
@@ -132,7 +140,7 @@ class MolDyn
 			std::ifstream ifstr{filename};
 			if(!ifstr)
 			{
-				std::cerr << "Cannot open \"" << filename << "\".";
+				std::cerr << "Cannot open \"" << filename << "\" for loading.";
 				return 0;
 			}
 
@@ -140,10 +148,9 @@ class MolDyn
 			std::size_t filesize = tl2::get_file_size(ifstr);
 			std::cout << "File size: " << filesize / 1024 / 1024 << " MB." << std::endl;
 
-			std::string strSys;
-			std::getline(ifstr, strSys);
-			tl2::trim(strSys);
-			std::cout << "System: " << strSys << std::endl;
+			std::getline(ifstr, m_strSys);
+			tl2::trim(m_strSys);
+			std::cout << "System: " << m_strSys << std::endl;
 
 
 
@@ -270,7 +277,7 @@ class MolDyn
 
 				std::size_t filepos = tl2::get_file_pos(ifstr);
 				percentage = t_real{filepos*100} / t_real{filesize};
-				if(!*m_sigLoadProgress(percentage))
+				if(m_sigLoadProgress.num_slots() && !*m_sigLoadProgress(percentage))
 				{
 					std::cerr << "\nLoading cancelled." << std::endl;
 					return 0;
@@ -282,22 +289,104 @@ class MolDyn
 		}
 
 
-		template<class subscriber> void SubscribeToLoadProgress(const subscriber& subs)
+
+		/**
+		 * saving of files
+		 */
+		bool SaveFile(const std::string& filename)
 		{
-			m_sigLoadProgress.connect(subs);
+			std::cout << m_sigSaveProgress.num_slots() << std::endl;
+			std::ofstream ofstr{filename};
+			if(!ofstr)
+			{
+				std::cerr << "Cannot open \"" << filename << "\" for saving.";
+				return 0;
 			}
 
+			ofstr.precision(8);
 
-		void Clear()
+			if(m_baseA.size() != 3)
+				return 0;
+
+			ofstr << m_strSys << "\n" << "1" << std::endl;
+			for(int i=0; i<m_baseA.size(); ++i)
+				ofstr << m_baseA[i] << " " << m_baseB[i] << " " << m_baseC[i] << std::endl;
+			
+			for(const std::string& strAtom : m_vecAtoms)
+				ofstr << strAtom << " ";
+			ofstr << std::endl;
+
+			for(unsigned int numAtom : m_vecAtomNums)
+				ofstr << numAtom << " ";
+			ofstr << std::endl;
+
+			// iterate frames
+			t_real percentage = 0;
+			for(std::size_t frame=0; frame<m_frames.size(); ++frame)
 			{
-			m_vecAtoms.clear();
-			m_vecAtomNums.clear();
-			m_frames.clear();
+				ofstr << "Config " << (frame+1) << "\n";
+				const MolFrame<t_real, t_vec>& config = m_frames[frame];
+
+				// iterate atom types
+				for(std::size_t atomidx=0; atomidx<config.GetNumAtoms(); ++atomidx)
+				{
+					const auto& coords = config.GetCoords(atomidx);
+					// iterate coordinates
+					for(const auto& vec : coords)
+					{
+						if(vec.size() != 3)
+							return 0;
+						ofstr << vec[0]+0.5 << " " << vec[1]+0.5 << " " << vec[2]+0.5 << "\n";
+					}
+				}
+
+				percentage = t_real{(frame+1)*100}/t_real{m_frames.size()};
+				if(m_sigSaveProgress.num_slots() && !*m_sigSaveProgress(percentage))
+				{
+					std::cerr << "\nSaving cancelled." << std::endl;
+					return 0;
+				}
+
+				if(frame % 100)
+				{
+					std::cout << "\rSaving configuration " << (frame+1) << " of " << m_frames.size() << ". "
+						<< unsigned{percentage} << " %.                ";
+					std::cout.flush();
+				}
+			}
+
+			std::cout << "\rSaved " << m_frames.size() << " configurations. " << "                        " << std::endl;
+			ofstr.flush();
+			return 1;
+		}
+
+
+
+		template<class subscriber> void SubscribeToLoadProgress(const subscriber& subs)
+		{ m_sigLoadProgress.connect(subs); }
+
+		template<class subscriber> void SubscribeToSaveProgress(const subscriber& subs)
+		{ m_sigSaveProgress.connect(subs); }
+
+
+		template<class subscriber> void UnsubscribeFromLoadProgress(const subscriber* subs=nullptr)
+		{
+			// TODO
+			//if(!subs)
 				m_sigLoadProgress.disconnect_all_slots();
 		}
 
+		template<class subscriber> void UnsubscribeFromSaveProgress(const subscriber* subs=nullptr)
+		{
+			// TODO
+			//if(!subs)
+				m_sigSaveProgress.disconnect_all_slots();
+		}
+
 
 	private:
+		std::string m_strSys;
+
 		t_vec m_baseA;
 		t_vec m_baseB;
 		t_vec m_baseC;
@@ -308,6 +397,7 @@ class MolDyn
 		std::vector<MolFrame<t_real, t_vec>> m_frames;
 
 		boost::signals2::signal<bool (t_real)> m_sigLoadProgress;
+		boost::signals2::signal<bool (t_real)> m_sigSaveProgress;
 };
 
 

tools/moldyn/moldyn.cpp

@@ -76,6 +76,7 @@ class MolDynFileDlg : public QFileDialog
 	private:
 		QSpinBox *m_spinFrameSkip = nullptr;
 };
+// ----------------------------------------------------------------------------
 
 
 
@@ -102,26 +103,33 @@ MolDynDlg::MolDynDlg(QWidget* pParent) : QMainWindow{pParent},
 		m_menu = new QMenuBar(this);
 		m_menu->setNativeMenuBar(m_sett ? m_sett->value("native_gui", false).toBool() : false);
 
+		// File
 		auto menuFile = new QMenu("File", m_menu);
 
 		auto acNew = new QAction("New", menuFile);
 		auto acLoad = new QAction("Load...", menuFile);
-		//auto acSave = new QAction("Save...", menuFile);
+		auto acSaveAs = new QAction("Save As...", menuFile);
 		auto acExit = new QAction("Exit", menuFile);
 
 		menuFile->addAction(acNew);
 		menuFile->addSeparator();
 		menuFile->addAction(acLoad);
-		//menuFile->addAction(acSave);
+		menuFile->addAction(acSaveAs);
 		menuFile->addSeparator();
 		menuFile->addAction(acExit);
 
 		connect(acNew, &QAction::triggered, this, &MolDynDlg::New);
 		connect(acLoad, &QAction::triggered, this, &MolDynDlg::Load);
-		//connect(acSave, &QAction::triggered, this, &MolDynDlg::Save);
+		connect(acSaveAs, &QAction::triggered, this, &MolDynDlg::SaveAs);
 		connect(acExit, &QAction::triggered, this, &QDialog::close);
 
+
+		// Edit
+		auto menuEdit = new QMenu("Edit", m_menu);
+
+
 		m_menu->addMenu(menuFile);
+		m_menu->addMenu(menuEdit);
 		this->setMenuBar(m_menu);
 	}
 
@@ -274,23 +282,26 @@ void MolDynDlg::Load()
 			return;
 		
 		QString filename = files[0];
-		if(filename=="" || !QFile::exists(filename))
+		if(filename == "" || !QFile::exists(filename))
 			return;
 		m_sett->setValue("dir", QFileInfo(filename).path());
 
 		New();
 
+
 		std::shared_ptr<QProgressDialog> dlgProgress = std::make_shared<QProgressDialog>(
 			"Loading \"" + QFileInfo(filename).fileName() + "\"...", "Cancel", 0, 1000, this);
 		bool bCancelled = 0;
-		m_mol.SubscribeToLoadProgress([dlgProgress, &bCancelled](t_real percentage) -> bool
+		auto progressHandler = [dlgProgress, &bCancelled](t_real percentage) -> bool
 		{
 			dlgProgress->setValue(int(percentage*10));
 			bCancelled = dlgProgress->wasCanceled();
 			return !bCancelled;
-		});
+		};
+		m_mol.SubscribeToLoadProgress(progressHandler);
 		dlgProgress->setWindowModality(Qt::WindowModal);
 
+
 		if(!m_mol.LoadFile(filename.toStdString(), filedlg->GetFrameSkip()))
 		{
 			// only show error if not explicitely cancelled
@@ -299,6 +310,8 @@ void MolDynDlg::Load()
 			return;
 		}
 
+
+		m_mol.UnsubscribeFromLoadProgress(&progressHandler);
 		m_slider->setMaximum(m_mol.GetFrameCount() - 1);
 
 
@@ -366,8 +379,42 @@ void MolDynDlg::Load()
 }
 
 
-void MolDynDlg::Save()
+void MolDynDlg::SaveAs()
 {
+	try
+	{
+		QString dirLast = m_sett->value("dir", "").toString();
+		QString filename = QFileDialog::getSaveFileName(this, "Save File", dirLast, "Molecular Dynamics File (*)");
+		if(filename == "")
+			return;
+		m_sett->setValue("dir", QFileInfo(filename).path());
+
+
+		std::shared_ptr<QProgressDialog> dlgProgress = std::make_shared<QProgressDialog>(
+			"Saving \"" + QFileInfo(filename).fileName() + "\"...", "Cancel", 0, 1000, this);
+		bool bCancelled = 0;
+		auto progressHandler = [dlgProgress, &bCancelled](t_real percentage) -> bool
+		{
+			dlgProgress->setValue(int(percentage*10));
+			bCancelled = dlgProgress->wasCanceled();
+			return !bCancelled;
+		};
+		m_mol.SubscribeToSaveProgress(progressHandler);
+		dlgProgress->setWindowModality(Qt::WindowModal);
+
+
+		if(!m_mol.SaveFile(filename.toStdString()))
+		{
+			QMessageBox::critical(this, "Molecular Dynamics", "Error saving file.");
+		}
+
+
+		m_mol.UnsubscribeFromSaveProgress(&progressHandler);
+	}
+	catch(const std::exception& ex)
+	{
+		QMessageBox::critical(this, "Molecular Dynamics", ex.what());
+	}
 }
 // ----------------------------------------------------------------------------
 

tools/moldyn/moldyn.h

@@ -43,7 +43,7 @@ protected:
 
 	void New();
 	void Load();
-	void Save();
+	void SaveAs();
 
 	void PlotMouseDown(bool left, bool mid, bool right);
 	void PlotMouseUp(bool left, bool mid, bool right);