/********************************************************************** ClickMeasureTool - ClickMeasureTool Tool for Avogadro Copyright (C) 2007 Donald Ephraim Curtis Copyright (C) 2008 Marcus D. Hanwell This file is part of the Avogadro molecular editor project. For more information, see Avogadro 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; either version 2 of the License, or (at your option) any later version. Avogadro 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. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. **********************************************************************/ #include "clickmeasuretool.h" #include #include #include #include #include #include #include #include #include #include #include #include using namespace std; using namespace OpenBabel; using namespace Eigen; namespace Avogadro { ClickMeasureTool::ClickMeasureTool(QObject *parent) : Tool(parent), m_selectedAtoms(), m_numSelectedAtoms(0) { QAction *action = activateAction(); action->setIcon(QIcon(QString::fromUtf8(":/measure/measure.png"))); action->setToolTip(tr("Click to Measure (F12)\n\n" "Left Mouse: \tSelect up to three Atoms.\n" "\tDistances are measured between 1-2 and 2-3\n" "\tAngle is measured between 1-3 using 2 as the common point\n" "Right Mouse: Reset the measurements.")); action->setShortcut(Qt::Key_F12); m_lastMeasurement.resize(5); for (int i = 0; i < m_lastMeasurement.size(); ++i) m_lastMeasurement[i] = 0.0; } ClickMeasureTool::~ClickMeasureTool() { } QUndoCommand* ClickMeasureTool::mousePressEvent(GLWidget *widget, QMouseEvent *event) { Molecule *molecule = widget->molecule(); if(!molecule) { return 0; } //! List of hits from initial click m_hits = widget->hits(event->pos().x()-2, event->pos().y()-2, 5, 5); // If there's a left button (and no modifier keys) continue adding to the list if(m_hits.size() && (event->buttons() & Qt::LeftButton && event->modifiers() == Qt::NoModifier)) { if(m_hits[0].type() != Primitive::AtomType) return 0; event->accept(); Atom *atom = molecule->atom(m_hits[0].name()); // First check if we've already selected this atom // Fixes PR# int indexOfAtom = m_selectedAtoms.indexOf(atom); if (indexOfAtom != -1) { // in the list m_numSelectedAtoms--; // update the count m_selectedAtoms.removeAt(indexOfAtom); } else { // new atom to add to list if(m_numSelectedAtoms < 4) { // Select another atom ++m_numSelectedAtoms; m_selectedAtoms.append(atom); } } widget->update(); } // Right button or Left Button + modifier (e.g., Mac) else { // Clear all atoms event->accept(); m_angle = 0; m_vector[0].setZero(); m_vector[1].setZero(); m_numSelectedAtoms = 0; m_selectedAtoms.clear(); widget->update(); } return 0; } QUndoCommand* ClickMeasureTool::mouseMoveEvent(GLWidget*, QMouseEvent *) { return 0; } QUndoCommand* ClickMeasureTool::mouseReleaseEvent(GLWidget*, QMouseEvent*) { return 0; } QUndoCommand* ClickMeasureTool::wheelEvent(GLWidget*, QWheelEvent*) { return 0; } void ClickMeasureTool::calculateParameters() { // Calculate all parameters and store them in member variables. if(m_numSelectedAtoms >= 2) { // Check the selected atoms still exist if (m_selectedAtoms[0].isNull() || m_selectedAtoms[1].isNull()) return; // Two atoms selected - distance measurement only m_vector[0] = *m_selectedAtoms[1]->pos() - *m_selectedAtoms[0]->pos(); QString distanceString = tr("Distance (1->2): %1 %2").arg( QString::number(m_vector[0].norm()), QString::fromUtf8("Å")); // Check whether we have already sent this out... if (m_lastMeasurement.at(0) != m_vector[0].norm()) { emit message(distanceString); m_lastMeasurement[0] = m_vector[0].norm(); } } if(m_numSelectedAtoms >= 3) { // Check the selected atoms still exist if (m_selectedAtoms[2].isNull()) return; // Two distances and the angle between the three selected atoms m_vector[1] = *m_selectedAtoms[1]->pos() - *m_selectedAtoms[2]->pos(); QString distanceString = tr("Distance (2->3): %1 %2").arg( QString::number(m_vector[1].norm()), QString::fromUtf8("Å")); // Calculate the angle between the atoms m_angle = acos(m_vector[0].normalized().dot(m_vector[1].normalized())); m_angle *= 180.0 / M_PI; // m_angle = vectorAngle(vector3(m_vector[0].x(), m_vector[0].y(), m_vector[0].z()), // vector3(m_vector[1].x(), m_vector[1].y(), m_vector[1].z())); QString angleString = tr("Angle: %1 %2").arg( QString::number(m_angle), QString("°")); // Check whether we have already sent this out if (m_lastMeasurement.at(1) != m_vector[1].norm()) { emit message(distanceString); m_lastMeasurement[1] = m_vector[1].norm(); } if (m_lastMeasurement.at(3) != m_angle) { emit message(angleString); m_lastMeasurement[3] = m_angle; } } if(m_numSelectedAtoms >= 4) { // Check the selected atoms still exist if (m_selectedAtoms[3].isNull()) return; // Three distances, bond angle and dihedral angle m_vector[2] = *m_selectedAtoms[2]->pos() - *m_selectedAtoms[3]->pos(); QString distanceString = tr("Distance (3->4): %1 %2").arg( QString::number(m_vector[2].norm()), QString::fromUtf8("Å")); m_dihedral = CalcTorsionAngle(vector3(m_selectedAtoms[0]->pos()->x(), m_selectedAtoms[0]->pos()->y(), m_selectedAtoms[0]->pos()->z()), vector3(m_selectedAtoms[1]->pos()->x(), m_selectedAtoms[1]->pos()->y(), m_selectedAtoms[1]->pos()->z()), vector3(m_selectedAtoms[2]->pos()->x(), m_selectedAtoms[2]->pos()->y(), m_selectedAtoms[2]->pos()->z()), vector3(m_selectedAtoms[3]->pos()->x(), m_selectedAtoms[3]->pos()->y(), m_selectedAtoms[3]->pos()->z())); QString dihedralString = tr("Dihedral Angle: %1 %2").arg( QString::number(m_dihedral), QString("°")); // Check whether these measurements have been sent already if (m_lastMeasurement.at(2) != m_vector[2].norm()) { emit message(distanceString); m_lastMeasurement[2] = m_vector[2].norm(); } if (m_lastMeasurement.at(4) != m_dihedral) { emit message(dihedralString); m_lastMeasurement[4] = m_angle; } } } bool ClickMeasureTool::paint(GLWidget *widget) { if(0 < m_numSelectedAtoms && m_selectedAtoms[0]) { calculateParameters(); // Try to put the labels in a reasonable place on the display QPoint labelPos(70, widget->height()-25); QPoint distancePos[3]; distancePos[0] = QPoint(180, widget->height()-25); distancePos[1] = QPoint(240, widget->height()-25); distancePos[2] = QPoint(300, widget->height()-25); QPoint angleLabelPos(70, widget->height()-45); QPoint anglePos(180, widget->height()-45); QPoint dihedralLabelPos(70, widget->height()-65); QPoint dihedralPos(180, widget->height()-65); glColor3f(1.0,0.0,0.0); const Vector3d *pos = m_selectedAtoms[0]->pos(); double radius = 0.18 + widget->radius(m_selectedAtoms[0]); // relative position of the text on the atom Vector3d textRelPos = radius * widget->camera()->backTransformedZAxis(); Vector3d textPos = *pos + textRelPos; widget->painter()->drawText(textPos, tr("*1", "*1 is a number. You most likely do not need to translate this" )); if(m_numSelectedAtoms >= 2 && m_selectedAtoms[1]) { glColor3f(0.0,1.0,0.0); pos = m_selectedAtoms[1]->pos(); Vector3d textPos = *pos + textRelPos; radius = 0.18 + widget->radius(m_selectedAtoms[1]); widget->painter()->drawText(textPos, tr("*2", "*2 is a number. You most likely do not need to translate this")); if(m_numSelectedAtoms >= 3 && m_selectedAtoms[2]) { // Display a label on the third atom pos = m_selectedAtoms[2]->pos(); radius = 0.18 + widget->radius(m_selectedAtoms[2]); textPos = *pos + textRelPos; glColor3f(0.0,0.0,1.0); widget->painter()->drawText(textPos, tr("*3", "*3 is a number. You most likely do not need to translate this")); } if(m_numSelectedAtoms >= 4 && m_selectedAtoms[3]) { // Display a label on the fourth atom pos = m_selectedAtoms[3]->pos(); radius = 0.18 + widget->radius(m_selectedAtoms[3]); textPos = *pos + textRelPos; glColor3f(0.0,1.0,1.0); widget->painter()->drawText(textPos, tr("*4", "*4 is a number. You most likely do not need to translate this")); } // glLoadIdentity(); glColor3f(1.0,1.0,1.0); widget->painter()->drawText(labelPos, tr("Distance(s):")); glColor3f(1.0,1.0,0.0); widget->painter()->drawText(distancePos[0], QString::number(m_vector[0].norm(), 10, 2) + QString::fromUtf8(" Å")); if(m_numSelectedAtoms >= 3) { glColor3f(1.0,1.0,1.0); widget->painter()->drawText(angleLabelPos, QString(tr("Angle:"))); glColor3f(0.8, 0.8, 0.8); widget->painter()->drawText(anglePos, QString::number(m_angle, 10, 1) + QString::fromUtf8("°")); glColor3f(0.0,1.0,1.0); widget->painter()->drawText(distancePos[1], QString::number(m_vector[1].norm(), 10, 2) + QString::fromUtf8(" Å")); } if(m_numSelectedAtoms >= 4) { glColor3f(1.0, 1.0, 1.0); widget->painter()->drawText(dihedralLabelPos, QString(tr("Dihedral:"))); glColor3f(0.6, 0.6, 0.6); widget->painter()->drawText(dihedralPos, QString::number(m_dihedral, 10, 1) + QString::fromUtf8("°")); glColor3f(1.0, 1.0, 1.0); widget->painter()->drawText(distancePos[2], QString::number(m_vector[2].norm(), 10, 2) + QString::fromUtf8(" Å")); } // If there are three atoms selected, draw the angle in question if(m_numSelectedAtoms >= 3 && m_selectedAtoms[0] && m_selectedAtoms[1] && m_selectedAtoms[2]) { const Vector3d *origin = m_selectedAtoms[1]->pos(); glEnable(GL_BLEND); glDepthMask(GL_FALSE); widget->painter()->setColor(0, 1.0, 0, 0.3); widget->painter()->drawShadedSector(*origin, *m_selectedAtoms[0]->pos(), *m_selectedAtoms[2]->pos(), radius); glDepthMask(GL_TRUE); glDisable(GL_BLEND); widget->painter()->setColor(1.0, 1.0, 1.0, 1.0); widget->painter()->drawArc(*origin, *m_selectedAtoms[0]->pos(), *m_selectedAtoms[2]->pos(), radius, 1.0); } } } return true; } } #include "clickmeasuretool.moc" Q_EXPORT_PLUGIN2(clickmeasuretool, Avogadro::ClickMeasureToolFactory)