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Merge pull request OpenChemistry#1774 from ghutchis/fixup-rotations
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Fix manipulate dialog - rotate around origin, molecule center, selection center
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@ghutchis
ghutchis authored Nov 11, 2024
2 parents e956cd4 + 793448d commit 91489fe
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Showing 3 changed files with 70 additions and 22 deletions.
58 changes: 49 additions & 9 deletions avogadro/qtplugins/manipulator/manipulatewidget.ui
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Original file line number Diff line number Diff line change
Expand Up @@ -6,8 +6,8 @@
<rect>
<x>0</x>
<y>0</y>
<width>337</width>
<height>247</height>
<width>371</width>
<height>292</height>
</rect>
</property>
<property name="windowTitle">
Expand Down Expand Up @@ -103,6 +103,39 @@
</item>
</layout>
</item>
<item>
<layout class="QHBoxLayout" name="horizontalLayout_3">
<property name="topMargin">
<number>0</number>
</property>
<item>
<widget class="QLabel" name="label_2">
<property name="text">
<string>Rotate around:</string>
</property>
</widget>
</item>
<item>
<widget class="QComboBox" name="rotateComboBox">
<item>
<property name="text">
<string>Origin</string>
</property>
</item>
<item>
<property name="text">
<string>Center of Molecule</string>
</property>
</item>
<item>
<property name="text">
<string>Center of Selection</string>
</property>
</item>
</widget>
</item>
</layout>
</item>
<item>
<layout class="QGridLayout" name="gridLayout_2">
<item row="2" column="0">
Expand Down Expand Up @@ -174,23 +207,30 @@
</property>
</widget>
</item>
<item row="0" column="0">
<widget class="QLabel" name="label_2">
</layout>
</item>
<item>
<layout class="QHBoxLayout" name="horizontalLayout_4">
<property name="topMargin">
<number>0</number>
</property>
<item>
<widget class="QLabel" name="label_9">
<property name="text">
<string>Rotate around:</string>
<string>Move:</string>
</property>
</widget>
</item>
<item row="0" column="1">
<widget class="QComboBox" name="rotateComboBox">
<item>
<widget class="QComboBox" name="moveComboBox">
<item>
<property name="text">
<string>Origin</string>
<string>Selected Atoms</string>
</property>
</item>
<item>
<property name="text">
<string>Geometry</string>
<string>Everything Else</string>
</property>
</item>
</widget>
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30 changes: 19 additions & 11 deletions avogadro/qtplugins/manipulator/manipulator.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,7 @@ Manipulator::Manipulator(QObject* parent_)
m_activateAction->setToolTip(
tr("Manipulation Tool\n\n"
"Left Mouse: \tClick and drag to move atoms\n"
"Right Mouse: \tClick and drag to rotate selected atoms.\n"));
"Right Mouse: \tClick and drag to rotate atoms.\n"));
setIcon();
connect(m_toolWidget->buttonBox, SIGNAL(clicked(QAbstractButton*)), this,
SLOT(buttonClicked(QAbstractButton*)));
Expand Down Expand Up @@ -99,20 +99,27 @@ void Manipulator::buttonClicked(QAbstractButton* button)
return;
}

bool moveSelected = (m_toolWidget->moveComboBox->currentIndex() == 0);

// apply values
Vector3 delta(m_toolWidget->xTranslateSpinBox->value(),
m_toolWidget->yTranslateSpinBox->value(),
m_toolWidget->zTranslateSpinBox->value());

translate(delta);
translate(delta, moveSelected);

Vector3 rotation(m_toolWidget->xRotateSpinBox->value(),
m_toolWidget->yRotateSpinBox->value(),
m_toolWidget->zRotateSpinBox->value());
Vector3 center(0.0, 0.0, 0.0);

// Check if we're rotating around the origin or the centroid
// Check if we're rotating around the origin, the molecule centroid
// or the center of selected atoms
// == 0 is the default = origin
if (m_toolWidget->rotateComboBox->currentIndex() == 1) {
// molecule centroid
center = m_molecule->molecule().centerOfGeometry();
} else if (m_toolWidget->rotateComboBox->currentIndex() == 2) {
// center of selected atoms
unsigned long selectedAtomCount = 0;
for (Index i = 0; i < m_molecule->atomCount(); ++i) {
Expand All @@ -124,16 +131,13 @@ void Manipulator::buttonClicked(QAbstractButton* button)
}
if (selectedAtomCount > 0)
center /= selectedAtomCount;

} else {
center = m_molecule->molecule().centerOfGeometry();
}

// Settings are in degrees
#ifndef DEG_TO_RAD
#define DEG_TO_RAD 0.0174532925
#endif
rotate(rotation * DEG_TO_RAD, center);
rotate(rotation * DEG_TO_RAD, center, moveSelected);

m_molecule->emitChanged(Molecule::Atoms | Molecule::Modified);
}
Expand Down Expand Up @@ -280,18 +284,20 @@ QUndoCommand* Manipulator::mouseMoveEvent(QMouseEvent* e)
return nullptr;
}

void Manipulator::translate(Vector3 delta)
void Manipulator::translate(Vector3 delta, bool moveSelected)
{
for (Index i = 0; i < m_molecule->atomCount(); ++i) {
if (!m_molecule->atomSelected(i))
if (moveSelected && !m_molecule->atomSelected(i))
continue;
else if (!moveSelected && m_molecule->atomSelected(i))
continue;

Vector3 currentPos = m_molecule->atomPosition3d(i);
m_molecule->setAtomPosition3d(i, currentPos + delta.cast<double>());
}
}

void Manipulator::rotate(Vector3 delta, Vector3 centroid)
void Manipulator::rotate(Vector3 delta, Vector3 centroid, bool moveSelected)
{
// Rotate the selected atoms about the center
// rotate only selected primitives
Expand All @@ -311,7 +317,9 @@ void Manipulator::rotate(Vector3 delta, Vector3 centroid)
fragmentRotation.translate(-centroid);

for (Index i = 0; i < m_molecule->atomCount(); ++i) {
if (!m_molecule->atomSelected(i))
if (moveSelected && !m_molecule->atomSelected(i))
continue;
else if (!moveSelected && m_molecule->atomSelected(i))
continue;

Vector3 currentPos = m_molecule->atomPosition3d(i);
Expand Down
4 changes: 2 additions & 2 deletions avogadro/qtplugins/manipulator/manipulator.h
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Original file line number Diff line number Diff line change
Expand Up @@ -70,8 +70,8 @@ public slots:
void updatePressedButtons(QMouseEvent*, bool release);

void resetObject() { m_object = Rendering::Identifier(); }
void translate(Vector3 delta);
void rotate(Vector3 delta, Vector3 centroid);
void translate(Vector3 delta, bool moveSelected = true);
void rotate(Vector3 delta, Vector3 centroid, bool moveSelected = true);
void tilt(Vector3 delta, Vector3 centroid);

QAction* m_activateAction;
Expand Down

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