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Verified Commit 03d57416 authored by Tobias WEBER's avatar Tobias WEBER
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continued with dynamics tool

parent 9c8f1af3
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tools/moldyn/CMakeLists.txt
View file @ 03d57416
......@@ -7,8 +7,9 @@
# mingw64-cmake -DCMAKE_BUILD_TYPE=Release ..
#
cmake_minimum_required(VERSION 3.0)
project(moldyn)
cmake_minimum_required(VERSION 3.0)
list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}" "${PROJECT_SOURCE_DIR}/../../tlibs2/cmake")
set(CMAKE_VERBOSE_MAKEFILE TRUE)
......@@ -16,6 +17,7 @@ set(CMAKE_VERBOSE_MAKEFILE TRUE)
#find_package(Boost REQUIRED COMPONENTS system REQUIRED)
find_package(Boost REQUIRED)
find_package(Qt5 REQUIRED COMPONENTS Core Gui Widgets OpenGL)
find_package(Qhull REQUIRED)
set(CMAKE_AUTOUIC TRUE)
......@@ -26,11 +28,12 @@ add_definitions(-std=c++20)
add_definitions(${Boost_CXX_FLAGS})
add_definitions(-DBOOST_SYSTEM_NO_DEPRECATED -DBOOST_ERROR_CODE_HEADER_ONLY)
add_definitions(-D_GL_MAJ_VER=3 -D_GL_MIN_VER=2)
add_definitions(-DUSE_QHULL)
include_directories(
"${PROJECT_SOURCE_DIR}" "${Boost_INCLUDE_DIRS}/.." "../.."
"ext"
"${PROJECT_SOURCE_DIR}" "${PROJECT_SOURCE_DIR}/.." "${PROJECT_SOURCE_DIR}/../.."
"${Boost_INCLUDE_DIRS}/.." "${Qhull_INCLUDE_DIRS}" "ext"
)
......@@ -38,5 +41,5 @@ add_executable(moldyn
moldyn.cpp moldyn.h
../../libs/glplot.cpp ../../libs/glplot.h)
target_link_libraries(moldyn ${Boost_LIBRARIES})
target_link_libraries(moldyn ${Qhull_LIBRARIES} ${Boost_LIBRARIES})
qt5_use_modules(moldyn Core Gui Widgets OpenGL)
tools/moldyn/moldyn.cpp
View file @ 03d57416
/**
* atom dynamics
* atom dynamics tool
* @author Tobias Weber <tweber@ill.fr>
* @date Dec-2019
* @license GPLv3, see 'LICENSE' file
......@@ -150,14 +150,18 @@ MolDynDlg::MolDynDlg(QWidget* pParent) : QMainWindow{pParent},
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);
auto acCalcHull = new QAction("Convex Hull of Selected Atoms", menuEdit);
menuCalc->addAction(acCalcDist);
menuCalc->addAction(acCalcPos);
menuCalc->addAction(acCalcDeltaDist);
menuCalc->addSeparator();
menuCalc->addAction(acCalcHull);
connect(acCalcDist, &QAction::triggered, this, &MolDynDlg::CalculateDistanceBetweenAtoms);
connect(acCalcPos, &QAction::triggered, this, &MolDynDlg::CalculatePositionsOfAtoms);
connect(acCalcDeltaDist, &QAction::triggered, this, &MolDynDlg::CalculateDeltaDistancesOfAtoms);
connect(acCalcHull, &QAction::triggered, this, &MolDynDlg::CalculateConvexHullOfAtoms);
// Help
......@@ -256,15 +260,15 @@ MolDynDlg::MolDynDlg(QWidget* pParent) : QMainWindow{pParent},
m_spinScale->setValue(0.4);
m_spinScale->setFocusPolicy(Qt::StrongFocus);
m_slider = new QSlider(Qt::Horizontal, this);
m_slider->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Minimum});
m_slider->setMinimum(0);
m_slider->setSingleStep(1);
m_slider->setPageStep(10);
m_slider->setTracking(1);
m_slider->setFocusPolicy(Qt::StrongFocus);
m_sliderFrame = new QSlider(Qt::Horizontal, this);
m_sliderFrame->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Minimum});
m_sliderFrame->setMinimum(0);
m_sliderFrame->setSingleStep(1);
m_sliderFrame->setPageStep(10);
m_sliderFrame->setTracking(1);
m_sliderFrame->setFocusPolicy(Qt::StrongFocus);
connect(m_slider, &QSlider::valueChanged, this, &MolDynDlg::SliderValueChanged);
connect(m_sliderFrame, &QSlider::valueChanged, this, &MolDynDlg::SliderValueChanged);
connect(comboCoordSys, static_cast<void (QComboBox::*)(int)>(&QComboBox::currentIndexChanged), this, [this](int val)
{
if(this->m_plot)
......@@ -275,7 +279,7 @@ MolDynDlg::MolDynDlg(QWidget* pParent) : QMainWindow{pParent},
if(!this->m_plot) return;
// hack to trigger update
SliderValueChanged(m_slider->value());
SliderValueChanged(m_sliderFrame->value());
});
pMainGrid->addWidget(labCoordSys, 1,0,1,1);
......@@ -283,7 +287,7 @@ MolDynDlg::MolDynDlg(QWidget* pParent) : QMainWindow{pParent},
pMainGrid->addWidget(labScale, 1,2,1,1);
pMainGrid->addWidget(m_spinScale, 1,3,1,1);
pMainGrid->addWidget(labFrames, 1,4,1,1);
pMainGrid->addWidget(m_slider, 1,5,1,4);
pMainGrid->addWidget(m_sliderFrame, 1,5,1,4);
}
......@@ -340,6 +344,35 @@ void MolDynDlg::Change3DItem(std::size_t obj, const t_vec *vec, const t_vec *col
// ----------------------------------------------------------------------------
std::vector<std::tuple<std::size_t, std::size_t>> MolDynDlg::GetSelectedAtoms()
{
// get selected atoms
std::vector<std::tuple<std::size_t, std::size_t>> objs;
for(const auto& obj : m_sphereHandles)
{
// continue if object isn't selected
if(!m_plot->GetImpl()->GetObjectHighlight(obj))
continue;
//const auto [typelabel, _atomSubTypeIdx] = SplitDataString(m_plot->GetImpl()->GetObjectDataString(obj));
// get indices for selected atoms
const auto [bOk, atomTypeIdx, atomSubTypeIdx, sphereIdx] = GetAtomIndexFromHandle(obj);
if(!bOk /*|| _atomSubTypeIdx != atomSubTypeIdx*/)
{
QMessageBox::critical(this, PROG_NAME, "Atom handle not found, data is corrupted.");
return std::vector<std::tuple<std::size_t, std::size_t>>{};
}
objs.emplace_back(std::make_tuple(atomTypeIdx, atomSubTypeIdx));
}
return objs;
}
/**
* calculate the distance between selected atoms
*/
......@@ -348,24 +381,7 @@ void MolDynDlg::CalculateDistanceBetweenAtoms()
try
{
// get selected atoms
std::vector<std::tuple<std::size_t, std::size_t>> objs;
for(const auto& obj : m_sphereHandles)
{
// continue if object isn't selected
if(!m_plot->GetImpl()->GetObjectHighlight(obj))
continue;
// get indices for selected atoms
const auto [bOk, atomTypeIdx, atomSubTypeIdx, sphereIdx] = GetAtomIndexFromHandle(obj);
if(!bOk)
{
QMessageBox::critical(this, PROG_NAME, "Atom handle not found, data is corrupted.");
return;
}
objs.push_back(std::make_tuple(atomTypeIdx, atomSubTypeIdx));
}
std::vector<std::tuple<std::size_t, std::size_t>> objs = GetSelectedAtoms();
if(objs.size() <= 1)
{
......@@ -447,7 +463,6 @@ void MolDynDlg::CalculateDistanceBetweenAtoms()
}
/**
* calculate positions of selected atoms
*/
......@@ -456,24 +471,7 @@ void MolDynDlg::CalculatePositionsOfAtoms()
try
{
// get selected atoms
std::vector<std::tuple<std::size_t, std::size_t>> objs;
for(const auto& obj : m_sphereHandles)
{
// continue if object isn't selected
if(!m_plot->GetImpl()->GetObjectHighlight(obj))
continue;
// get indices for selected atoms
const auto [bOk, atomTypeIdx, atomSubTypeIdx, sphereIdx] = GetAtomIndexFromHandle(obj);
if(!bOk)
{
QMessageBox::critical(this, PROG_NAME, "Atom handle not found, data is corrupted.");
return;
}
objs.push_back(std::make_tuple(atomTypeIdx, atomSubTypeIdx));
}
std::vector<std::tuple<std::size_t, std::size_t>> objs = GetSelectedAtoms();
if(objs.size() <= 0)
{
......@@ -553,7 +551,6 @@ void MolDynDlg::CalculatePositionsOfAtoms()
}
/**
* calculate distance to initial positions of selected atoms
*/
......@@ -562,26 +559,7 @@ void MolDynDlg::CalculateDeltaDistancesOfAtoms()
try
{
// get selected atoms
std::vector<std::tuple<std::size_t, std::size_t>> objs;
for(const auto& obj : m_sphereHandles)
{
// continue if object isn't selected
if(!m_plot->GetImpl()->GetObjectHighlight(obj))
continue;
//const auto [typelabel, _atomSubTypeIdx] = SplitDataString(m_plot->GetImpl()->GetObjectDataString(obj));
// get indices for selected atoms
const auto [bOk, atomTypeIdx, atomSubTypeIdx, sphereIdx] = GetAtomIndexFromHandle(obj);
if(!bOk /*|| _atomSubTypeIdx != atomSubTypeIdx*/)
{
QMessageBox::critical(this, PROG_NAME, "Atom handle not found, data is corrupted.");
return;
}
objs.push_back(std::make_tuple(atomTypeIdx, atomSubTypeIdx));
}
std::vector<std::tuple<std::size_t, std::size_t>> objs = GetSelectedAtoms();
if(objs.size() <= 0)
{
......@@ -659,10 +637,63 @@ void MolDynDlg::CalculateDeltaDistancesOfAtoms()
QMessageBox::critical(this, PROG_NAME, ex.what());
}
}
/**
* calculate the convex hull of selected atoms
*/
void MolDynDlg::CalculateConvexHullOfAtoms()
{
// get selected atoms
HullIndices hull;
hull.vertices = GetSelectedAtoms();
if(hull.vertices.size() <= 3)
{
QMessageBox::critical(this, PROG_NAME, "At least four atoms have to be selected.");
return;
}
// mark indices for hull calculation
m_hulls.emplace_back(std::move(hull));
CalculateConvexHulls();
}
/**
* calculate all convex hulls for the atom indices given in m_hulls
*/
void MolDynDlg::CalculateConvexHulls()
{
std::size_t frameidx = m_sliderFrame->value();
for(const auto& hull : m_hulls)
{
std::vector<t_vec> vertices;
for(const auto [objTypeIdx, objSubTypeIdx] : hull.vertices)
{
const t_vec& coords = m_mol.GetAtomCoords(objTypeIdx, objSubTypeIdx, frameidx);
vertices.push_back(coords);
}
auto polys = tl2_qh::get_convexhull(vertices);
for(const auto& poly : polys)
{
std::cout << "hull polygon:\n";
for(const auto& vert : poly)
std::cout << "\tvertex: " << vert << std::endl;
}
// TODO
}
}
// ----------------------------------------------------------------------------
// ----------------------------------------------------------------------------
void MolDynDlg::New()
{
......@@ -672,7 +703,7 @@ void MolDynDlg::New()
m_plot->GetImpl()->RemoveObject(obj);
m_sphereHandles.clear();
m_slider->setValue(0);
m_sliderFrame->setValue(0);
m_plot->update();
}
......@@ -723,7 +754,7 @@ void MolDynDlg::Load()
m_mol.UnsubscribeFromLoadProgress(&progressHandler);
m_slider->setMaximum(m_mol.GetFrameCount() - 1);
m_sliderFrame->setMaximum(m_mol.GetFrameCount() - 1);
// crystal A and B matrices
......@@ -885,7 +916,7 @@ void MolDynDlg::SetStatusMsg(const std::string& msg)
void MolDynDlg::UpdateAtomsStatusMsg()
{
if(!m_statusAtoms || !m_slider) return;
if(!m_statusAtoms || !m_sliderFrame) return;
// Atoms
std::string numAtoms = std::to_string(m_mol.GetNumAtomsTotal()) + " atoms.";
......@@ -905,7 +936,7 @@ void MolDynDlg::UpdateAtomsStatusMsg()
}
// Frames
numAtoms += " Frame " + std::to_string(m_slider->value()+1) + " of " + std::to_string(m_mol.GetFrameCount()) + ".";
numAtoms += " Frame " + std::to_string(m_sliderFrame->value()+1) + " of " + std::to_string(m_mol.GetFrameCount()) + ".";
m_statusAtoms->setText(numAtoms.c_str());
}
......@@ -1344,17 +1375,17 @@ void MolDynDlg::closeEvent(QCloseEvent *evt)
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());
m_sliderFrame->setValue(m_sliderFrame->value() - m_sliderFrame->singleStep());
else if(evt->key()==Qt::Key_Right || evt->key()==Qt::Key_Up)
m_slider->setValue(m_slider->value() + m_slider->singleStep());
m_sliderFrame->setValue(m_sliderFrame->value() + m_sliderFrame->singleStep());
else if(evt->key()==Qt::Key_PageUp)
m_slider->setValue(m_slider->value() + m_slider->pageStep());
m_sliderFrame->setValue(m_sliderFrame->value() + m_sliderFrame->pageStep());
else if(evt->key()==Qt::Key_PageDown)
m_slider->setValue(m_slider->value() - m_slider->pageStep());
m_sliderFrame->setValue(m_sliderFrame->value() - m_sliderFrame->pageStep());
else if(evt->key()==Qt::Key_Home)
m_slider->setValue(m_slider->minimum());
m_sliderFrame->setValue(m_sliderFrame->minimum());
else if(evt->key()==Qt::Key_End)
m_slider->setValue(m_slider->maximum());
m_sliderFrame->setValue(m_sliderFrame->maximum());
QMainWindow::keyPressEvent(evt);
}
......
tools/moldyn/moldyn.h
View file @ 03d57416
......@@ -31,6 +31,15 @@ using t_vec = tl2::vec<t_real, std::vector>;
using t_mat = tl2::mat<t_real, std::vector>;
/**
* atom indices for convex hull calculation
*/
struct HullIndices
{
std::vector<std::tuple<std::size_t, std::size_t>> vertices;
};
class MolDynDlg : public QMainWindow
{
public:
......@@ -62,12 +71,17 @@ protected:
void CalculateDistanceBetweenAtoms();
void CalculatePositionsOfAtoms();
void CalculateDeltaDistancesOfAtoms();
void CalculateConvexHullOfAtoms();
void CalculateConvexHulls();
void SliderValueChanged(int val);
void SelectAll();
void SelectNone();
std::vector<std::tuple<std::size_t, std::size_t>> GetSelectedAtoms();
void DeleteSelectedAtoms();
void OnlyKeepSelectedAtoms();
void SelectAtomsOfSameType();
......@@ -91,7 +105,7 @@ protected:
QLabel *m_statusCurAtom = nullptr;
QLabel *m_statusAtoms = nullptr;
QSlider *m_slider = nullptr;
QSlider *m_sliderFrame = nullptr;
QDoubleSpinBox *m_spinScale = nullptr;
QMenu *m_atomContextMenu = nullptr;
......@@ -99,6 +113,8 @@ protected:
std::size_t m_sphere = 0;
std::vector<std::size_t> m_sphereHandles;
std::vector<HullIndices> m_hulls;
private:
long m_curPickedObj = -1;
......
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