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Add sliders for atom and bond scales #720

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Aug 12, 2021
Merged

Add sliders for atom and bond scales #720

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88 changes: 70 additions & 18 deletions avogadro/qtplugins/ballandstick/ballandstick.cpp
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Open in desktop
Original file line number Diff line number Diff line change
@@ -1,17 +1,6 @@
/******************************************************************************

This source file is part of the Avogadro project.

Copyright 2012 Kitware, Inc.

This source code is released under the New BSD License, (the "License").

Unless required by applicable law or agreed to in writing, software
distributed under the License is distributed on an "AS IS" BASIS,
WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
See the License for the specific language governing permissions and
limitations under the License.

This source code is released under the 3-Clause BSD License, (see "LICENSE").
******************************************************************************/

#include "ballandstick.h"
Expand All @@ -25,9 +14,10 @@

#include <QtCore/QSettings>
#include <QtWidgets/QCheckBox>
#include <QtWidgets/QDoubleSpinBox>
#include <QtWidgets/QFormLayout>
#include <QtWidgets/QHBoxLayout>
#include <QtWidgets/QLabel>
#include <QtWidgets/QSlider>
#include <QtWidgets/QVBoxLayout>
#include <QtWidgets/QWidget>

Expand All @@ -46,11 +36,15 @@ struct LayerBallAndStick : Core::LayerData
QWidget* widget;
bool multiBonds;
bool showHydrogens;
float atomScale;
float bondRadius;

LayerBallAndStick()
{
widget = nullptr;
QSettings settings;
atomScale = settings.value("ballandstick/atomScale", 0.3).toDouble();
bondRadius = settings.value("ballandstick/bondRadius", 0.1).toDouble();
multiBonds = settings.value("ballandstick/multiBonds", true).toBool();
showHydrogens = settings.value("ballandstick/showHydrogens", true).toBool();
}
Expand All @@ -63,8 +57,10 @@ struct LayerBallAndStick : Core::LayerData

std::string serialize() override final
{
return boolToString(multiBonds) + " " + boolToString(showHydrogens);
return boolToString(multiBonds) + " " + boolToString(showHydrogens) + " " +
std::to_string(atomScale) + " " + std::to_string(bondRadius);
}

void deserialize(std::string text) override final
{
std::stringstream ss(text);
Expand All @@ -73,6 +69,10 @@ struct LayerBallAndStick : Core::LayerData
multiBonds = stringToBool(aux);
ss >> aux;
showHydrogens = stringToBool(aux);
ss >> aux;
atomScale = std::stof(aux);
ss >> aux;
bondRadius = std::stof(aux);
}

void setupWidget(BallAndStick* slot)
Expand All @@ -81,6 +81,26 @@ struct LayerBallAndStick : Core::LayerData
widget = new QWidget(qobject_cast<QWidget*>(slot->parent()));
QVBoxLayout* v = new QVBoxLayout;

QFormLayout* f = new QFormLayout;
QSlider* atomRadiusSlider = new QSlider(Qt::Horizontal);
atomRadiusSlider->setMinimum(1);
atomRadiusSlider->setMaximum(9);
atomRadiusSlider->setTickInterval(1);
atomRadiusSlider->setValue(atomScale * 10);
QObject::connect(atomRadiusSlider, &QSlider::valueChanged, slot,
&BallAndStick::atomRadiusChanged);
f->addRow(QObject::tr("Atom scale"), atomRadiusSlider);

QSlider* bondRadiusSlider = new QSlider(Qt::Horizontal);
bondRadiusSlider->setMinimum(1);
bondRadiusSlider->setMaximum(8);
bondRadiusSlider->setTickInterval(1);
bondRadiusSlider->setValue(bondRadius * 10);
QObject::connect(bondRadiusSlider, &QSlider::valueChanged, slot,
&BallAndStick::bondRadiusChanged);
f->addRow(QObject::tr("Bond scale"), bondRadiusSlider);
v->addLayout(f);

QCheckBox* check = new QCheckBox(QObject::tr("Show multiple bonds"));
check->setChecked(multiBonds);
QObject::connect(check, &QCheckBox::clicked, slot,
Expand Down Expand Up @@ -132,19 +152,20 @@ void BallAndStick::process(const QtGui::Molecule& molecule,
m_layerManager.getLayerID(i));
if (atomicNumber == 1 && !interface.showHydrogens)
continue;

Vector3ub color = atom.color();
float radius = static_cast<float>(Elements::radiusVDW(atomicNumber));
spheres->addSphere(atom.position3d().cast<float>(), color, radius * 0.3f,
float scale = interface.atomScale;
spheres->addSphere(atom.position3d().cast<float>(), color, radius * scale,
i);
if (atom.selected()) {
color = Vector3ub(0, 0, 255);
radius *= 1.2;
selectedSpheres->addSphere(atom.position3d().cast<float>(), color,
radius * 0.3f, i);
radius * scale, i);
}
}

float bondRadius = 0.1f;
CylinderGeometry* cylinders = new CylinderGeometry;
cylinders->identifier().molecule = &molecule;
cylinders->identifier().type = Rendering::BondType;
Expand All @@ -168,6 +189,9 @@ void BallAndStick::process(const QtGui::Molecule& molecule,
bond.atom2().atomicNumber() == 1)) {
continue;
}

float bondRadius = (interface1.bondRadius + interface2.bondRadius) * 0.5f;

Vector3f pos1 = bond.atom1().position3d().cast<float>();
Vector3f pos2 = bond.atom2().position3d().cast<float>();
Vector3ub color1 = bond.atom1().color();
Expand All @@ -185,7 +209,7 @@ void BallAndStick::process(const QtGui::Molecule& molecule,
}
default:
case 1:
cylinders->addCylinder(pos1, pos2, bondRadius, color1, color2, i);
cylinders->addCylinder(pos1, pos2, m_bondRadius, color1, color2, i);
break;
case 2: {
Vector3f delta = bondVector.unitOrthogonal() * bondRadius;
Expand All @@ -205,6 +229,34 @@ QWidget* BallAndStick::setupWidget()
return interface.widget;
}

void BallAndStick::atomRadiusChanged(int value)
{
m_atomScale = static_cast<float>(value) / 10.0f;

LayerBallAndStick& interface = m_layerManager.getSetting<LayerBallAndStick>();
if (m_atomScale != interface.atomScale) {
interface.atomScale = m_atomScale;
emit drawablesChanged();
}

QSettings settings;
settings.setValue("BallAndStick/atomScale", m_atomScale);
}

void BallAndStick::bondRadiusChanged(int value)
{
m_bondRadius = static_cast<float>(value) / 10.0f;

LayerBallAndStick& interface = m_layerManager.getSetting<LayerBallAndStick>();
if (m_bondRadius != interface.bondRadius) {
interface.bondRadius = m_bondRadius;
emit drawablesChanged();
}

QSettings settings;
settings.setValue("BallAndStick/bondRadius", m_bondRadius);
}

void BallAndStick::multiBonds(bool show)
{
LayerBallAndStick& interface = m_layerManager.getSetting<LayerBallAndStick>();
Expand Down
19 changes: 6 additions & 13 deletions avogadro/qtplugins/ballandstick/ballandstick.h
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,17 +1,6 @@
/******************************************************************************

This source file is part of the Avogadro project.

Copyright 2012 Kitware, Inc.

This source code is released under the New BSD License, (the "License").

Unless required by applicable law or agreed to in writing, software
distributed under the License is distributed on an "AS IS" BASIS,
WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
See the License for the specific language governing permissions and
limitations under the License.

This source code is released under the 3-Clause BSD License, (see "LICENSE").
******************************************************************************/

#ifndef AVOGADRO_QTPLUGINS_BALLANDSTICK_H
Expand All @@ -37,7 +26,7 @@ class BallAndStick : public QtGui::ScenePlugin
void process(const QtGui::Molecule& molecule,
Rendering::GroupNode& node) override;

QString name() const override { return tr(m_name.c_str()); }
QString name() const override { return tr("Ball and Stick"); }

QString description() const override
{
Expand All @@ -47,12 +36,16 @@ class BallAndStick : public QtGui::ScenePlugin
QWidget* setupWidget() override;

public slots:
void atomRadiusChanged(int value);
void bondRadiusChanged(int value);
void multiBonds(bool show);
void showHydrogens(bool show);

private:
Rendering::GroupNode* m_group;
std::string m_name = "Ball and Stick";
float m_atomScale = 0.3f;
float m_bondRadius = 0.1f;
};

} // end namespace QtPlugins
Expand Down