Initial port of align tool from Avogadro 1.x code

avogadro/qtplugins/CMakeLists.txt

@@ -97,6 +97,7 @@ endfunction()
 # Now to make the plugins.
 add_subdirectory(3dmol)
 add_subdirectory(applycolors)
+add_subdirectory(aligntool)
 add_subdirectory(bondcentrictool)
 add_subdirectory(bonding)
 add_subdirectory(cartoons)

avogadro/qtplugins/aligntool/CMakeLists.txt

@@ -0,0 +1,22 @@
+set(aligntool_srcs
+  aligntool.cpp
+)
+
+set(aligntool_uis
+)
+
+set(aligntool_rcs
+  aligntool.qrc
+)
+
+avogadro_plugin(AlignTool
+  "AlignTool"
+  ToolPlugin
+  aligntool.h
+  AlignTool
+  "${aligntool_srcs}"
+  "${aligntool_uis}"
+  "${aligntool_rcs}"
+)
+
+target_link_libraries(AlignTool PRIVATE Avogadro::QtOpenGL)

avogadro/qtplugins/aligntool/aligntool.cpp

@@ -0,0 +1,362 @@
+/******************************************************************************
+  This source file is part of the Avogadro project.
+  This source code is released under the 3-Clause BSD License, (see "LICENSE").
+******************************************************************************/
+
+#include "aligntool.h"
+
+#include <avogadro/core/vector.h>
+
+#include <avogadro/qtgui/molecule.h>
+#include <avogadro/qtgui/rwmolecule.h>
+
+#include <avogadro/qtopengl/glwidget.h>
+
+#include <avogadro/rendering/camera.h>
+#include <avogadro/rendering/geometrynode.h>
+#include <avogadro/rendering/glrenderer.h>
+#include <avogadro/rendering/groupnode.h>
+#include <avogadro/rendering/scene.h>
+#include <avogadro/rendering/textlabel2d.h>
+#include <avogadro/rendering/textlabel3d.h>
+#include <avogadro/rendering/textproperties.h>
+
+#include <QtCore/QDebug>
+#include <QtGui/QIcon>
+#include <QtGui/QKeyEvent>
+#include <QtGui/QMouseEvent>
+#include <QtGui/QWheelEvent>
+#include <QtWidgets/QAction>
+#include <QtWidgets/QComboBox>
+#include <QtWidgets/QGridLayout>
+#include <QtWidgets/QHBoxLayout>
+#include <QtWidgets/QLabel>
+#include <QtWidgets/QPushButton>
+
+using Avogadro::Core::Elements;
+using Avogadro::QtGui::Molecule;
+using Avogadro::Rendering::GeometryNode;
+using Avogadro::Rendering::Identifier;
+using Avogadro::Rendering::TextLabel3D;
+using Avogadro::Rendering::TextProperties;
+
+namespace Avogadro::QtPlugins {
+
+using QtGui::Molecule;
+using QtGui::RWAtom;
+
+AlignTool::AlignTool(QObject* parent_)
+  : QtGui::ToolPlugin(parent_), m_activateAction(new QAction(this)),
+    m_molecule(nullptr), m_toolWidget(nullptr), m_renderer(nullptr),
+    m_alignType(0), m_axis(0)
+{
+  m_activateAction->setText(tr("Align"));
+  m_activateAction->setIcon(QIcon(":/icons/align.png"));
+  m_activateAction->setToolTip(
+    tr("Align Molecules\n\n"
+       "Left Mouse: \tSelect up to two atoms.\n"
+       "\tThe first atom is centered at the origin.\n"
+       "\tThe second atom is aligned to the selected axis.\n"
+       "Right Mouse: \tReset alignment.\n"
+       "Double-Click: \tCenter the atom at the origin."));
+}
+
+AlignTool::~AlignTool()
+{
+  if (m_toolWidget)
+    m_toolWidget->deleteLater();
+}
+
+QWidget* AlignTool::toolWidget() const
+{
+  if (!m_toolWidget) {
+    m_toolWidget = new QWidget;
+
+    QLabel* labelAxis = new QLabel(tr("Axis:"), m_toolWidget);
+    labelAxis->setSizePolicy(QSizePolicy::Preferred, QSizePolicy::Preferred);
+    labelAxis->setMaximumHeight(15);
+
+    // Combo box to select desired aixs to align to
+    QComboBox* comboAxis = new QComboBox(m_toolWidget);
+    comboAxis->addItem("x");
+    comboAxis->addItem("y");
+    comboAxis->addItem("z");
+    comboAxis->setCurrentIndex(m_axis);
+
+    // Button to actually perform actions
+    QPushButton* buttonAlign = new QPushButton(m_toolWidget);
+    buttonAlign->setText(tr("Align"));
+    connect(buttonAlign, SIGNAL(clicked()), this, SLOT(align()));
+
+    QGridLayout* gridLayout = new QGridLayout();
+    gridLayout->addWidget(labelAxis, 0, 0, 1, 1, Qt::AlignRight);
+    QHBoxLayout* hLayout = new QHBoxLayout;
+    hLayout->addWidget(comboAxis);
+    hLayout->addStretch(1);
+    gridLayout->addLayout(hLayout, 0, 1);
+
+    QHBoxLayout* hLayout3 = new QHBoxLayout();
+    hLayout3->addStretch(1);
+    hLayout3->addWidget(buttonAlign);
+    hLayout3->addStretch(1);
+    QVBoxLayout* layout = new QVBoxLayout();
+    layout->addLayout(gridLayout);
+    layout->addLayout(hLayout3);
+    layout->addStretch(1);
+    m_toolWidget->setLayout(layout);
+
+    connect(comboAxis, SIGNAL(currentIndexChanged(int)), this,
+            SLOT(axisChanged(int)));
+
+    connect(m_toolWidget, SIGNAL(destroyed()), this,
+            SLOT(toolWidgetDestroyed()));
+  }
+
+  return m_toolWidget;
+}
+
+void AlignTool::axisChanged(int axis)
+{
+  // Axis to use - x=0, y=1, z=2
+  m_axis = axis;
+}
+
+void AlignTool::alignChanged(int align)
+{
+  // Type of alignment - 0=everything, 1=molecule
+  m_alignType = align;
+}
+
+void AlignTool::align()
+{
+  if (m_atoms.size() == 0)
+    return;
+
+  if (m_atoms.size() >= 1)
+    shiftAtomToOrigin(m_atoms[0].index);
+  if (m_atoms.size() == 2)
+    alignAtomToAxis(m_atoms[1].index, m_axis);
+
+  m_atoms.clear();
+}
+
+void AlignTool::shiftAtomToOrigin(Index atomIndex)
+{
+  // Shift the atom to the origin
+  Vector3 shift = m_molecule->atom(atomIndex).position3d();
+  const Core::Array<Vector3>& coords = m_molecule->atomPositions3d();
+  Core::Array<Vector3> newCoords(coords.size());
+  for (Index i = 0; i < coords.size(); ++i)
+    newCoords[i] = coords[i] - shift;
+
+  m_molecule->setAtomPositions3d(newCoords, tr("Align at Origin"));
+  m_molecule->emitChanged(QtGui::Molecule::Atoms);
+}
+
+void AlignTool::alignAtomToAxis(Index atomIndex, int axis)
+{
+  // Align the atom to the specified axis
+  Vector3 align = m_molecule->atom(atomIndex).position3d();
+  const Core::Array<Vector3>& coords = m_molecule->atomPositions3d();
+  Core::Array<Vector3> newCoords(coords.size());
+
+  double alpha, beta, gamma;
+  alpha = beta = gamma = 0.0;
+
+  Vector3 pos = m_molecule->atom(atomIndex).position3d();
+  pos.normalize();
+  Vector3 axisVector;
+
+  if (axis == 0) // x-axis
+    axisVector = Vector3(1., 0., 0.);
+  else if (axis == 1) // y-axis
+    axisVector = Vector3(0., 1., 0.);
+  else if (axis == 2) // z-axis
+    axisVector = Vector3(0., 0., 1.);
+
+  // Calculate the angle of the atom from the axis
+  double angle = acos(axisVector.dot(pos));
+
+  // Get the vector for the rotation
+  axisVector = axisVector.cross(pos);
+  axisVector.normalize();
+
+  // Now to rotate the fragment
+  for (Index i = 0; i < coords.size(); ++i)
+    newCoords[i] = Eigen::AngleAxisd(-angle, axisVector) * coords[i];
+
+  m_molecule->setAtomPositions3d(newCoords, tr("Align to Axis"));
+  m_molecule->emitChanged(QtGui::Molecule::Atoms);
+}
+
+void AlignTool::toolWidgetDestroyed()
+{
+  m_toolWidget = nullptr;
+}
+
+QUndoCommand* AlignTool::mousePressEvent(QMouseEvent* e)
+{
+  // If the click is released on an atom, add it to the list
+  if (e->button() != Qt::LeftButton || !m_renderer)
+    return nullptr;
+
+  Identifier hit = m_renderer->hit(e->pos().x(), e->pos().y());
+
+  // Now add the atom on release.
+  if (hit.type == Rendering::AtomType) {
+    if (toggleAtom(hit))
+      emit drawablesChanged();
+    e->accept();
+  }
+
+  return nullptr;
+}
+
+QUndoCommand* AlignTool::mouseDoubleClickEvent(QMouseEvent* e)
+{
+  // Reset the atom list
+  if (e->button() == Qt::LeftButton && !m_atoms.isEmpty()) {
+    m_atoms.clear();
+    emit drawablesChanged();
+    e->accept();
+  }
+  return nullptr;
+}
+
+bool AlignTool::toggleAtom(const Rendering::Identifier& atom)
+{
+  int ind = m_atoms.indexOf(atom);
+  if (ind >= 0) {
+    m_atoms.remove(ind);
+    return true;
+  }
+
+  if (m_atoms.size() >= 2)
+    return false;
+
+  m_atoms.push_back(atom);
+  return true;
+}
+
+inline Vector3ub AlignTool::contrastingColor(const Vector3ub& rgb) const
+{
+  // If we're far 'enough' (+/-32) away from 128, just invert the component.
+  // If we're close to 128, inverting the color will end up too close to the
+  // input -- adjust the component before inverting.
+  const unsigned char minVal = 32;
+  const unsigned char maxVal = 223;
+  Vector3ub result;
+  for (size_t i = 0; i < 3; ++i) {
+    unsigned char input = rgb[i];
+    if (input > 160 || input < 96)
+      result[i] = static_cast<unsigned char>(255 - input);
+    else
+      result[i] = static_cast<unsigned char>(255 - (input / 4));
+
+    // Clamp to 32-->223 to prevent pure black/white
+    result[i] = std::min(maxVal, std::max(minVal, result[i]));
+  }
+
+  return result;
+}
+
+void AlignTool::draw(Rendering::GroupNode& node)
+{
+  if (m_atoms.size() == 0)
+    return;
+
+  auto* geo = new GeometryNode;
+  node.addChild(geo);
+
+  // Add labels, extract positions
+  QVector<Vector3> positions(m_atoms.size(), Vector3());
+
+  TextProperties atomLabelProp;
+  atomLabelProp.setFontFamily(TextProperties::SansSerif);
+  atomLabelProp.setAlign(TextProperties::HCenter, TextProperties::VCenter);
+
+  for (int i = 0; i < m_atoms.size(); ++i) {
+    Identifier& ident = m_atoms[i];
+    Q_ASSERT(ident.type == Rendering::AtomType);
+    Q_ASSERT(ident.molecule != nullptr);
+
+    auto atom = m_molecule->atom(ident.index);
+    Q_ASSERT(atom.isValid());
+    unsigned char atomicNumber(atom.atomicNumber());
+    positions[i] = atom.position3d();
+
+    // get the color of the atom
+    const unsigned char* color = Elements::color(atomicNumber);
+    atomLabelProp.setColorRgb(contrastingColor(Vector3ub(color)).data());
+
+    auto* label = new TextLabel3D;
+    label->setText(QString("#%1").arg(i + 1).toStdString());
+    label->setTextProperties(atomLabelProp);
+    label->setAnchor(positions[i].cast<float>());
+    label->setRadius(
+      static_cast<float>(Elements::radiusCovalent(atomicNumber)) + 0.1f);
+    geo->addDrawable(label);
+  }
+}
+
+void AlignTool::registerCommands()
+{
+  emit registerCommand("centerAtom", tr("Center the atom at the origin."));
+  emit registerCommand(
+    "alignAtom",
+    tr("Rotate the molecule to align the atom to the specified axis."));
+}
+
+bool AlignTool::handleCommand(const QString& command,
+                              const QVariantMap& options)
+{
+  if (m_molecule == nullptr)
+    return false; // No molecule to handle the command.
+
+  if (command == "centerAtom") {
+    if (options.contains("id")) {
+      Index atomIndex = options["id"].toInt();
+      if (atomIndex >= 0 && atomIndex < m_molecule->atomCount())
+        shiftAtomToOrigin(atomIndex);
+      return true;
+    } else if (options.contains("index")) {
+      Index atomIndex = options["index"].toInt();
+      if (atomIndex >= 0 && atomIndex < m_molecule->atomCount())
+        shiftAtomToOrigin(atomIndex);
+      return true;
+    }
+    return false;
+  } else if (command == "alignAtom") {
+    int axis = -1;
+    if (options.contains("axis") && options["axis"].type() == QVariant::Int) {
+      axis = options["axis"].toInt();
+    } else if (options.contains("axis") &&
+               options["axis"].type() == QVariant::String) {
+      QString axisString = options["axis"].toString();
+      if (axisString == "x")
+        axis = 0;
+      else if (axisString == "y")
+        axis = 1;
+      else if (axisString == "z")
+        axis = 2;
+    }
+
+    if (axis >= 0 && axis < 3) {
+      if (options.contains("id")) {
+        Index atomIndex = options["id"].toInt();
+        if (atomIndex >= 0 && atomIndex < m_molecule->atomCount())
+          alignAtomToAxis(atomIndex, axis);
+        return true;
+      } else if (options.contains("index")) {
+        Index atomIndex = options["index"].toInt();
+        if (atomIndex >= 0 && atomIndex < m_molecule->atomCount())
+          alignAtomToAxis(atomIndex, axis);
+        return true;
+      }
+    }
+
+    return true;
+  }
+}
+
+} // namespace Avogadro::QtPlugins