moldyn.cpp

/**
 * atom dynamics
 * @author Tobias Weber <tweber@ill.fr>
 * @date Dec-2019
 * @license GPLv3, see 'LICENSE' file
 */

#include "moldyn.h"

#include <QtWidgets/QApplication>
#include <QtWidgets/QGridLayout>
#include <QtWidgets/QFileDialog>
#include <QtWidgets/QSpinBox>
#include <QtWidgets/QComboBox>
#include <QtWidgets/QMessageBox>
#include <QtWidgets/QProgressDialog>

#include <iostream>
#include <tuple>
#include <memory>

#include "libs/algos.h"
#include "libs/helper.h"

using namespace m_ops;

constexpr t_real g_eps = 1e-6;
constexpr int g_prec = 6;


#define PROG_NAME "Molecular Dynamics Tool"



// ----------------------------------------------------------------------------
/**
 * File dialog with options
 */
class MolDynFileDlg : public QFileDialog
{
	public:
		MolDynFileDlg(QWidget *parent, const QString& title, const QString& dir, const QString& filter)
			: QFileDialog(parent, title, dir, filter)
		{
			// options panel with frame skip
			QLabel *labelFrameSkip = new QLabel("Frame Skip: ", this);
			m_spinFrameSkip = new QSpinBox(this);
			m_spinFrameSkip->setValue(10);
			m_spinFrameSkip->setSingleStep(1);
			m_spinFrameSkip->setRange(0, 9999999);

			labelFrameSkip->setSizePolicy(QSizePolicy{QSizePolicy::Fixed, QSizePolicy::Fixed});
			m_spinFrameSkip->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});

			QWidget *pPanel = new QWidget();
			auto pPanelGrid = new QGridLayout(pPanel);
			pPanelGrid->setSpacing(2);
			pPanelGrid->setContentsMargins(4,4,4,4);

			pPanelGrid->addWidget(labelFrameSkip, 0,0,1,1);
			pPanelGrid->addWidget(m_spinFrameSkip, 0,1,1,1);

			// add the options panel to the layout
			setOptions(QFileDialog::DontUseNativeDialog);
			QGridLayout *pGrid = reinterpret_cast<QGridLayout*>(layout());
			if(pGrid)
				pGrid->addWidget(pPanel, pGrid->rowCount(), 0, 1, pGrid->columnCount());
		}


		int GetFrameSkip() const
		{
			return m_spinFrameSkip->value();
		}


	private:
		QSpinBox *m_spinFrameSkip = nullptr;
};
// ----------------------------------------------------------------------------



// ----------------------------------------------------------------------------
MolDynDlg::MolDynDlg(QWidget* pParent) : QMainWindow{pParent},
	m_sett{new QSettings{"tobis_stuff", "moldyn"}}
{
	setWindowTitle(PROG_NAME);
	this->setObjectName("moldyn");

	m_status = new QStatusBar(this);
	m_statusAtoms = new QLabel(m_status);
	m_status->addPermanentWidget(m_statusAtoms);
	this->setStatusBar(m_status);


	QWidget *pMainPanel = new QWidget();
	auto pMainGrid = new QGridLayout(pMainPanel);
	pMainGrid->setSpacing(2);
	pMainGrid->setContentsMargins(4,4,4,4);
	this->setCentralWidget(pMainPanel);


	// menu bar
	{
		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 acSaveAs = new QAction("Save As...", menuFile);
		auto acExit = new QAction("Exit", menuFile);

		menuFile->addAction(acNew);
		menuFile->addSeparator();
		menuFile->addAction(acLoad);
		menuFile->addAction(acSaveAs);
		menuFile->addSeparator();
		menuFile->addAction(acExit);

		connect(acNew, &QAction::triggered, this, &MolDynDlg::New);
		connect(acLoad, &QAction::triggered, this, &MolDynDlg::Load);
		connect(acSaveAs, &QAction::triggered, this, &MolDynDlg::SaveAs);
		connect(acExit, &QAction::triggered, this, &QDialog::close);


		// Edit
		auto menuEdit = new QMenu("Edit", m_menu);
		auto acSelectAll = new QAction("Select All", menuEdit);
		auto acSelectNone = new QAction("Select None", menuEdit);

		menuEdit->addAction(acSelectAll);
		menuEdit->addAction(acSelectNone);

		connect(acSelectAll, &QAction::triggered, this, &MolDynDlg::SelectAll);
		connect(acSelectNone, &QAction::triggered, this, &MolDynDlg::SelectNone);


		// Calculate
		auto menuCalc = new QMenu("Calculate", m_menu);
		auto acCalcDist = new QAction("Distance Between Selected Atoms...", menuEdit);
		auto acCalcPos = new QAction("Positions Of Selected Atoms...", menuEdit);
		auto acCalcDeltaDist = new QAction("Distances to Initial Position of Selected Atoms...", menuEdit);

		menuCalc->addAction(acCalcDist);
		menuCalc->addAction(acCalcPos);
		menuCalc->addAction(acCalcDeltaDist);

		connect(acCalcDist, &QAction::triggered, this, &MolDynDlg::CalculateDistanceBetweenAtoms);
		connect(acCalcPos, &QAction::triggered, this, &MolDynDlg::CalculatePositionsOfAtoms);
		connect(acCalcDeltaDist, &QAction::triggered, this, &MolDynDlg::CalculateDeltaDistancesOfAtoms);


		// Help
		auto menuHelp = new QMenu("Help", m_menu);
		auto acHelpInfo = new QAction("Infos...", menuHelp);

		menuHelp->addAction(acHelpInfo);

		connect(acHelpInfo, &QAction::triggered, this, [this]()
		{
			QString strHelp;

			strHelp = QString{PROG_NAME} + ", part of the Takin 2 package.\n";
			strHelp += "Written by Tobias Weber <tweber@ill.fr>\nin December 2019.\n\n";

			strHelp += "This program is free software: you can redistribute it and/or modify "
				"it under the terms of the GNU General Public License as published by "
				"the Free Software Foundation, version 3 of the License.\n\n"
				"This program is distributed in the hope that it will be useful, "
				"but WITHOUT ANY WARRANTY; without even the implied warranty of "
				"MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the "
				"GNU General Public License for more details.\n\n"
				"You should have received a copy of the GNU General Public License "
				"along with this program.  If not, see <http://www.gnu.org/licenses/>.";

			QMessageBox::information(this, PROG_NAME, strHelp);
		});


		m_menu->addMenu(menuFile);
		m_menu->addMenu(menuEdit);
		m_menu->addMenu(menuCalc);
		m_menu->addMenu(menuHelp);
		this->setMenuBar(m_menu);
	}


	// context menus
	{
		m_atomContextMenu = new QMenu(this);
		m_atomContextMenu->setTitle("Atoms");
		m_atomContextMenu->addAction("Delete Atom", this, &MolDynDlg::DeleteAtomUnderCursor);
		m_atomContextMenu->addAction("Delete All Atoms Of Selected Type", this, &MolDynDlg::DeleteAllAtomsOfSameType);
		m_atomContextMenu->addAction("Only Keep Atoms Of Selected Type", this, &MolDynDlg::KeepAtomsOfSameType);
		m_atomContextMenu->addSeparator();