moldyn.cpp 11.1 KB
Newer Older
1
/**
Tobias WEBER's avatar
Tobias WEBER committed
2
 * atom dynamics
3
4
5
6
7
 * @author Tobias Weber <tweber@ill.fr>
 * @date Dec-2019
 * @license GPLv3, see 'LICENSE' file
 */

Tobias WEBER's avatar
Tobias WEBER committed
8
#include "moldyn.h"
9

Tobias WEBER's avatar
Tobias WEBER committed
10
#include <QtWidgets/QApplication>
Tobias WEBER's avatar
Tobias WEBER committed
11
#include <QtWidgets/QGridLayout>
Tobias WEBER's avatar
Tobias WEBER committed
12
#include <QtWidgets/QFileDialog>
Tobias WEBER's avatar
Tobias WEBER committed
13
14
#include <QtWidgets/QLabel>
#include <QtWidgets/QSpinBox>
Tobias WEBER's avatar
Tobias WEBER committed
15
#include <QtWidgets/QMessageBox>
16

Tobias WEBER's avatar
Tobias WEBER committed
17
18
#include <iostream>
#include <tuple>
Tobias WEBER's avatar
Tobias WEBER committed
19
#include <memory>
20

Tobias WEBER's avatar
Tobias WEBER committed
21
22
23
24
25
26
27
28
29
#include "libs/algos.h"
#include "libs/helper.h"

using namespace m_ops;

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


Tobias WEBER's avatar
Tobias WEBER committed
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79

// ----------------------------------------------------------------------------
/**
 * 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->setMinimum(0);
			m_spinFrameSkip->setMaximum(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;
};



Tobias WEBER's avatar
Tobias WEBER committed
80
81
82
83
84
85
86
87
88
89
90
// ----------------------------------------------------------------------------
MolDynDlg::MolDynDlg(QWidget* pParent) : QMainWindow{pParent},
	m_sett{new QSettings{"tobis_stuff", "moldyn"}}
{
	setWindowTitle("Molecular Dynamics");
	this->setObjectName("moldyn");

	m_status = new QStatusBar(this);
	this->setStatusBar(m_status);


Tobias WEBER's avatar
Tobias WEBER committed
91
92
93
94
95
96
97
	QWidget *pMainPanel = new QWidget();
	auto pMainGrid = new QGridLayout(pMainPanel);
	pMainGrid->setSpacing(2);
	pMainGrid->setContentsMargins(4,4,4,4);
	this->setCentralWidget(pMainPanel);


Tobias WEBER's avatar
Tobias WEBER committed
98
99
100
101
102
103
104
105
106
	// menu bar
	{
		m_menu = new QMenuBar(this);
		m_menu->setNativeMenuBar(m_sett ? m_sett->value("native_gui", false).toBool() : false);

		auto menuFile = new QMenu("File", m_menu);

		auto acNew = new QAction("New", menuFile);
		auto acLoad = new QAction("Load...", menuFile);
Tobias WEBER's avatar
Tobias WEBER committed
107
		//auto acSave = new QAction("Save...", menuFile);
Tobias WEBER's avatar
Tobias WEBER committed
108
109
110
111
112
		auto acExit = new QAction("Exit", menuFile);

		menuFile->addAction(acNew);
		menuFile->addSeparator();
		menuFile->addAction(acLoad);
Tobias WEBER's avatar
Tobias WEBER committed
113
		//menuFile->addAction(acSave);
Tobias WEBER's avatar
Tobias WEBER committed
114
115
116
117
118
		menuFile->addSeparator();
		menuFile->addAction(acExit);

		connect(acNew, &QAction::triggered, this, &MolDynDlg::New);
		connect(acLoad, &QAction::triggered, this, &MolDynDlg::Load);
Tobias WEBER's avatar
Tobias WEBER committed
119
		//connect(acSave, &QAction::triggered, this, &MolDynDlg::Save);
Tobias WEBER's avatar
Tobias WEBER committed
120
121
122
123
124
125
126
127
128
129
130
131
		connect(acExit, &QAction::triggered, this, &QDialog::close);

		m_menu->addMenu(menuFile);
		this->setMenuBar(m_menu);
	}


	// plot widget
	{
		m_plot = new GlPlot(this);
		m_plot->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Expanding});

Tobias WEBER's avatar
Tobias WEBER committed
132
		m_plot->GetImpl()->EnablePicker(1);
Tobias WEBER's avatar
Tobias WEBER committed
133
134
135
136
137
138
139
140
141
142
143
		m_plot->GetImpl()->SetLight(0, m::create<t_vec3_gl>({ 5, 5, 5 }));
		m_plot->GetImpl()->SetLight(1, m::create<t_vec3_gl>({ -5, -5, -5 }));
		m_plot->GetImpl()->SetCoordMax(1.);
		m_plot->GetImpl()->SetCamBase(m::create<t_mat_gl>({1,0,0,0,  0,0,1,0,  0,-1,0,-1.5,  0,0,0,1}),
			m::create<t_vec_gl>({1,0,0,0}), m::create<t_vec_gl>({0,0,1,0}));

		connect(m_plot, &GlPlot::AfterGLInitialisation, this, &MolDynDlg::AfterGLInitialisation);
		connect(m_plot->GetImpl(), &GlPlot_impl::PickerIntersection, this, &MolDynDlg::PickerIntersection);
		connect(m_plot, &GlPlot::MouseDown, this, &MolDynDlg::PlotMouseDown);
		connect(m_plot, &GlPlot::MouseUp, this, &MolDynDlg::PlotMouseUp);

Tobias WEBER's avatar
Tobias WEBER committed
144
145
146
147
148
149
150
151
152
153
		//this->setCentralWidget(m_plot);
		pMainGrid->addWidget(m_plot, 0,0,1,1);
	}


	// controls
	{
		m_slider = new QSlider(Qt::Horizontal, this);
		m_slider->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Minimum});
		m_slider->setMinimum(0);
Tobias WEBER's avatar
Tobias WEBER committed
154
155
		m_slider->setSingleStep(1);
		m_slider->setPageStep(10);
Tobias WEBER's avatar
Tobias WEBER committed
156
157
158
159
160
		m_slider->setTracking(1);

		connect(m_slider, &QSlider::valueChanged, this, &MolDynDlg::SliderValueChanged);

		pMainGrid->addWidget(m_slider, 1,0,1,1);
Tobias WEBER's avatar
Tobias WEBER committed
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
	}


	// restore window size and position
	if(m_sett && m_sett->contains("geo"))
		restoreGeometry(m_sett->value("geo").toByteArray());
	else
		resize(600, 500);

	m_ignoreChanges = 0;
}



// ----------------------------------------------------------------------------
/**
Tobias WEBER's avatar
Tobias WEBER committed
177
 * add an atom
Tobias WEBER's avatar
Tobias WEBER committed
178
 */
179
std::size_t MolDynDlg::Add3DItem(const t_vec& vec, const t_vec& col, t_real scale, const std::string& label)
Tobias WEBER's avatar
Tobias WEBER committed
180
{
Tobias WEBER's avatar
Tobias WEBER committed
181
	auto obj = m_plot->GetImpl()->AddLinkedObject(m_sphere, 0,0,0, col[0],col[1],col[2],1);
Tobias WEBER's avatar
Tobias WEBER committed
182
	Change3DItem(obj, &vec, &col, &scale, &label);
183
	return obj;
Tobias WEBER's avatar
Tobias WEBER committed
184
}
Tobias WEBER's avatar
Tobias WEBER committed
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199


/**
 * change an atom
 */
void MolDynDlg::Change3DItem(std::size_t obj, const t_vec *vec, const t_vec *col, const t_real *scale, const std::string *label)
{
	t_mat_gl mat = m::hom_translation<t_mat_gl>((*vec)[0], (*vec)[1], (*vec)[2]);
	if(scale) mat *= m::hom_scaling<t_mat_gl>(*scale, *scale, *scale);

	m_plot->GetImpl()->SetObjectMatrix(obj, mat);
	if(col) m_plot->GetImpl()->SetObjectCol(obj, (*col)[0], (*col)[1], (*col)[2], 1);
	if(label) m_plot->GetImpl()->SetObjectLabel(obj, *label);
	if(label) m_plot->GetImpl()->SetObjectDataString(obj, *label);
}
Tobias WEBER's avatar
Tobias WEBER committed
200
201
202
203
204
205
206
207
// ----------------------------------------------------------------------------




// ----------------------------------------------------------------------------
void MolDynDlg::New()
{
Tobias WEBER's avatar
Tobias WEBER committed
208
	m_mol.Clear();
Tobias WEBER's avatar
Tobias WEBER committed
209
210
211
212

	for(const auto& obj : m_sphereHandles)
		m_plot->GetImpl()->RemoveObject(obj);

213
	m_sphereHandles.clear();
Tobias WEBER's avatar
Tobias WEBER committed
214
215
216
	m_slider->setValue(0);

	m_plot->update();
Tobias WEBER's avatar
Tobias WEBER committed
217
218
219
220
221
}


void MolDynDlg::Load()
{
222
223
	if(!m_plot) return;

Tobias WEBER's avatar
Tobias WEBER committed
224
225
226
	try
	{
		QString dirLast = m_sett->value("dir", "").toString();
Tobias WEBER's avatar
Tobias WEBER committed
227
228
229
230
231
232
233
234
		auto filedlg = std::make_shared<MolDynFileDlg>(this, "Load File", dirLast, "Molecular Dynamics File (*)");
		if(!filedlg->exec())
			return;
		auto files = filedlg->selectedFiles();
		if(!files.size())
			return;
		
		QString filename = files[0];
Tobias WEBER's avatar
Tobias WEBER committed
235
236
237
238
		if(filename=="" || !QFile::exists(filename))
			return;
		m_sett->setValue("dir", QFileInfo(filename).path());

Tobias WEBER's avatar
Tobias WEBER committed
239
240
		New();
		if(!m_mol.LoadFile(filename.toStdString(), filedlg->GetFrameSkip()))
Tobias WEBER's avatar
Tobias WEBER committed
241
242
		{
			QMessageBox::critical(this, "Molecular Dynamics", "Error loading file.");
Tobias WEBER's avatar
Tobias WEBER committed
243
			return;
Tobias WEBER's avatar
Tobias WEBER committed
244
245
		}

Tobias WEBER's avatar
Tobias WEBER committed
246
		m_slider->setMaximum(m_mol.GetFrameCount() - 1);
Tobias WEBER's avatar
Tobias WEBER committed
247

Tobias WEBER's avatar
Tobias WEBER committed
248

Tobias WEBER's avatar
Tobias WEBER committed
249
		// atom colors
Tobias WEBER's avatar
Tobias WEBER committed
250
251
252
253
254
255
256
257
258
259
		std::vector<t_vec> cols =
		{
			m::create<t_vec>({1, 0, 0}),
			m::create<t_vec>({0, 0, 1}),
			m::create<t_vec>({0, 0.5, 0}),
			m::create<t_vec>({0, 0.5, 0.5}),
			m::create<t_vec>({0.5, 0.5, 0}),
			m::create<t_vec>({0, 0, 0}),
		};

Tobias WEBER's avatar
Tobias WEBER committed
260
		// add atoms to 3d view
Tobias WEBER's avatar
Tobias WEBER committed
261
262
263
		if(m_mol.GetFrameCount())
		{
			const auto& frame = m_mol.GetFrame(0);
264
			m_sphereHandles.reserve(frame.GetNumAtoms());
Tobias WEBER's avatar
Tobias WEBER committed
265
266
267
268
269

			for(std::size_t atomidx=0; atomidx<frame.GetNumAtoms(); ++atomidx)
			{
				const auto& coords = frame.GetCoords(atomidx);
				for(const t_vec& vec : coords)
270
				{
Tobias WEBER's avatar
Tobias WEBER committed
271
					std::size_t handle = Add3DItem(vec, cols[atomidx % cols.size()], m_atomscale, m_mol.GetAtomName(atomidx));
272
273
					m_sphereHandles.push_back(handle);
				}
Tobias WEBER's avatar
Tobias WEBER committed
274
275
276
277
278
279
280
281
			}
		}
	}
	catch(const std::exception& ex)
	{
		QMessageBox::critical(this, "Molecular Dynamics", ex.what());
	}

Tobias WEBER's avatar
Tobias WEBER committed
282
	m_plot->update();
Tobias WEBER's avatar
Tobias WEBER committed
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
}


void MolDynDlg::Save()
{
}
// ----------------------------------------------------------------------------



// ----------------------------------------------------------------------------
/**
 * mouse hovers over 3d object
 */
void MolDynDlg::PickerIntersection(const t_vec3_gl* pos, std::size_t objIdx, const t_vec3_gl* posSphere)
{
299
300
	if(!m_plot) return;

Tobias WEBER's avatar
Tobias WEBER committed
301
302
303
304
305
306
307
308
	if(pos)
		m_curPickedObj = long(objIdx);
	else
		m_curPickedObj = -1;


	if(m_curPickedObj > 0)
	{
309
310
		const std::string& label = m_plot->GetImpl()->GetObjectDataString(m_curPickedObj);
		SetStatusMsg(label);
Tobias WEBER's avatar
Tobias WEBER committed
311
312
313
	}
	else
	{
Tobias WEBER's avatar
Tobias WEBER committed
314
		SetStatusMsg("");
Tobias WEBER's avatar
Tobias WEBER committed
315
316
317
318
319
320
321
322
	}
}



/**
 * set status label text in 3d dialog
 */
Tobias WEBER's avatar
Tobias WEBER committed
323
void MolDynDlg::SetStatusMsg(const std::string& msg)
Tobias WEBER's avatar
Tobias WEBER committed
324
325
326
327
328
329
330
331
332
333
334
335
336
{
	if(!m_status) return;

	m_status->showMessage(msg.c_str());
}



/**
 * mouse button pressed
 */
void MolDynDlg::PlotMouseDown(bool left, bool mid, bool right)
{
Tobias WEBER's avatar
Tobias WEBER committed
337
338
	if(!m_plot) return;

Tobias WEBER's avatar
Tobias WEBER committed
339
340
	if(left && m_curPickedObj > 0)
	{
Tobias WEBER's avatar
Tobias WEBER committed
341
342
		m_plot->GetImpl()->ToggleObjectHighlight(m_curPickedObj);
		m_plot->update();
Tobias WEBER's avatar
Tobias WEBER committed
343
344
345
346
347
348
349
350
351
352
353
354
355
356
	}
}


/**
 * mouse button released
 */
void MolDynDlg::PlotMouseUp(bool left, bool mid, bool right)
{
}
// ----------------------------------------------------------------------------



Tobias WEBER's avatar
Tobias WEBER committed
357
358
void MolDynDlg::SliderValueChanged(int val)
{
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
	if(!m_plot) return;

	if(val < 0 || val >= m_mol.GetFrameCount())
		return;


	// update atom position with selected frame
	const auto& frame = m_mol.GetFrame(val);

	std::size_t counter = 0;
	for(std::size_t atomidx=0; atomidx<frame.GetNumAtoms(); ++atomidx)
	{
		const auto& coords = frame.GetCoords(atomidx);
		for(const t_vec& vec : coords)
		{
			std::size_t obj = m_sphereHandles[counter];
Tobias WEBER's avatar
Tobias WEBER committed
375
			Change3DItem(obj, &vec, nullptr, &m_atomscale);
376
377
378
379
380
381

			++counter;
		}
	}

	m_plot->update();
Tobias WEBER's avatar
Tobias WEBER committed
382
383
384
385
}



Tobias WEBER's avatar
Tobias WEBER committed
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
// ----------------------------------------------------------------------------
void MolDynDlg::AfterGLInitialisation()
{
	if(!m_plot) return;

	// reference sphere for linked objects
	m_sphere = m_plot->GetImpl()->AddSphere(0.05, 0.,0.,0., 1.,1.,1.,1.);
	m_plot->GetImpl()->SetObjectVisible(m_sphere, false);

	// GL device info
	auto [strGlVer, strGlShaderVer, strGlVendor, strGlRenderer]
		= m_plot->GetImpl()->GetGlDescr();
	std::cout << "GL Version: " << strGlVer << ", Shader Version: " << strGlShaderVer << "." << std::endl;
	std::cout << "GL Device: " << strGlRenderer << ", " << strGlVendor << "." << std::endl;
}


void MolDynDlg::closeEvent(QCloseEvent *evt)
{
	if(m_sett)
	{
		m_sett->setValue("geo", saveGeometry());
	}
}
Tobias WEBER's avatar
Tobias WEBER committed
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428


void MolDynDlg::keyPressEvent(QKeyEvent *evt)
{
	if(evt->key()==Qt::Key_Left || evt->key()==Qt::Key_Down)
		m_slider->setValue(m_slider->value() - m_slider->singleStep());
	else if(evt->key()==Qt::Key_Right || evt->key()==Qt::Key_Up)
		m_slider->setValue(m_slider->value() + m_slider->singleStep());
	else if(evt->key()==Qt::Key_PageUp)
		m_slider->setValue(m_slider->value() + m_slider->pageStep());
	else if(evt->key()==Qt::Key_PageDown)
		m_slider->setValue(m_slider->value() - m_slider->pageStep());
	else if(evt->key()==Qt::Key_Home)
		m_slider->setValue(m_slider->minimum());
	else if(evt->key()==Qt::Key_End)
		m_slider->setValue(m_slider->maximum());

	QMainWindow::keyPressEvent(evt);
}
Tobias WEBER's avatar
Tobias WEBER committed
429
430
431
432
433
434
435
// ----------------------------------------------------------------------------





// ----------------------------------------------------------------------------
436
437
438

int main(int argc, char** argv)
{
Tobias WEBER's avatar
Tobias WEBER committed
439
440
	set_gl_format(1, _GL_MAJ_VER, _GL_MIN_VER, 8);
	tl2::set_locales();
441

Tobias WEBER's avatar
Tobias WEBER committed
442
443
444
	auto app = std::make_unique<QApplication>(argc, argv);
	auto dlg = std::make_unique<MolDynDlg>(nullptr);
	dlg->show();
445

Tobias WEBER's avatar
Tobias WEBER committed
446
	return app->exec();
447
}
Tobias WEBER's avatar
Tobias WEBER committed
448
// ----------------------------------------------------------------------------