void AtenPrefs::on_ElementList_currentRowChanged(int row)
{
// Update the info for the current element
ui.ElementNameLabel->setText(ElementMap::name(row));
ui.ElementSymbolLabel->setText(ElementMap::symbol(row));
ui.ElementMassLabel->setText(QString::number(ElementMap::atomicMass(row)));
ui.ElementRadiusSpin->setValue(ElementMap::atomicRadius(row));
ReturnValue rv;
rv.setArray(VTypes::DoubleData, ElementMap::colour(row), 4);
ui.ElementColourButton->callPopupMethod("setCurrentColour", rv);
}
// Call named method associated to popup
bool GridColourPopup::callMethod(QString methodName, ReturnValue& rv)
{
bool result = true;
if (methodName == "TEST") return true;
else if (methodName == "currentColour")
{
QColor newColor = ui.ColourWidget->currentColour();
double colour[4];
colour[0] = newColor.redF();
colour[1] = newColor.greenF();
colour[2] = newColor.blueF();
colour[3] = newColor.alphaF();
rv.setArray(VTypes::DoubleData, colour, 4);
return true;
}
else if (methodName == "setCurrentColour")
{
bool success;
QColor newColour;
newColour.setRedF(rv.asDouble(0, success));
if (success) newColour.setGreenF(rv.asDouble(1, success));
if (success) newColour.setBlueF(rv.asDouble(2, success));
if (success) newColour.setAlphaF(rv.asDouble(3, success));
if (!success)
{
printf("Failed to get colour information from supplied ReturnValue.\n");
return false;
}
setCurrentColour(newColour);
updateParentButtonIcon(newColour);
return true;
}
else if (methodName == "hideEvent")
{
updateParentButtonIcon(ui.ColourWidget->currentColour());
return true;
}
else
{
printf("No method called '%s' is available in this popup.\n", qPrintable(methodName));
result = false;
}
return result;
}
// Retrieve desired value
bool ForcefieldBoundVariable::retrieveAccessor(int i, ReturnValue& rv, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("ForcefieldBoundVariable::retrieveAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for ForcefieldBound type.\n", i);
Messenger::exit("ForcefieldBoundVariable::retrieveAccessor");
return false;
}
Accessors acc = (Accessors) i;
// Check for correct lack/presence of array index given
if ((accessorData[i].arraySize == 0) && hasArrayIndex)
{
Messenger::print("Error: Unnecessary array index provided for member '%s'.", qPrintable(accessorData[i].name));
Messenger::exit("ForcefieldBoundVariable::retrieveAccessor");
return false;
}
else if ((accessorData[i].arraySize > 0) && (hasArrayIndex))
{
if ((arrayIndex < 1) || (arrayIndex > accessorData[i].arraySize))
{
Messenger::print("Error: Array index out of bounds for member '%s' (%i, range is 1-%i).", qPrintable(accessorData[i].name), arrayIndex, accessorData[i].arraySize);
Messenger::exit("ForcefieldBoundVariable::retrieveAccessor");
return false;
}
}
// Get current data from ReturnValue
bool result = true;
int n;
ForcefieldBound* ptr = (ForcefieldBound*) rv.asPointer(VTypes::ForcefieldBoundData, result);
if ((!result) || (ptr == NULL))
{
Messenger::print("Invalid (NULL) %s reference encountered.", VTypes::dataType(VTypes::ForcefieldBoundData));
result = false;
}
if (result) switch (acc)
{
case (ForcefieldBoundVariable::Data):
if (hasArrayIndex) rv.set(ptr->parameter(arrayIndex-1));
else rv.setArray(VTypes::DoubleData, ptr->parameters(), MAXFFPARAMDATA);
break;
case (ForcefieldBoundVariable::DataKeyword):
// Must have an array index here...
if (!hasArrayIndex)
{
Messenger::print("Accessor 'datakeyword' must have an array index.");
result = false;
}
else switch (ptr->type())
{
case (ForcefieldBound::BondInteraction):
case (ForcefieldBound::UreyBradleyInteraction):
rv.set(BondFunctions::functionData[ptr->bondForm()].parameterKeywords[arrayIndex-1]);
break;
case (ForcefieldBound::AngleInteraction):
rv.set(AngleFunctions::functionData[ptr->angleForm()].parameterKeywords[arrayIndex-1]);
break;
case (ForcefieldBound::TorsionInteraction):
case (ForcefieldBound::ImproperInteraction):
rv.set(TorsionFunctions::functionData[ptr->torsionForm()].parameterKeywords[arrayIndex-1]);
break;
default:
break;
}
break;
case (ForcefieldBoundVariable::DataName):
// Must have an array index here...
if (!hasArrayIndex)
{
Messenger::print("Accessor 'dataname' must have an array index.");
result = false;
}
else switch (ptr->type())
{
case (ForcefieldBound::BondInteraction):
case (ForcefieldBound::UreyBradleyInteraction):
rv.set(BondFunctions::functionData[ptr->bondForm()].parameters[arrayIndex-1]);
break;
case (ForcefieldBound::AngleInteraction):
rv.set(AngleFunctions::functionData[ptr->angleForm()].parameters[arrayIndex-1]);
break;
case (ForcefieldBound::TorsionInteraction):
case (ForcefieldBound::ImproperInteraction):
rv.set(TorsionFunctions::functionData[ptr->torsionForm()].parameters[arrayIndex-1]);
break;
default:
break;
}
break;
case (ForcefieldBoundVariable::EScale):
if (ptr->type() != ForcefieldBound::TorsionInteraction)
{
Messenger::print("Tried to retrieve the 1-4 coulombic scale factor for a non-torsion bound interaction.");
result = false;
}
else rv.set(ptr->elecScale());
break;
case (ForcefieldBoundVariable::Form):
rv.set(ptr->formText());
break;
case (ForcefieldBoundVariable::NAtoms):
rv.set(ForcefieldBound::boundTypeNAtoms(ptr->type()));
break;
case (ForcefieldBoundVariable::NParams):
switch (ptr->type())
{
case (ForcefieldBound::BondInteraction):
case (ForcefieldBound::UreyBradleyInteraction):
rv.set(BondFunctions::functionData[ptr->bondForm()].nParameters);
break;
case (ForcefieldBound::AngleInteraction):
rv.set(AngleFunctions::functionData[ptr->angleForm()].nParameters);
break;
case (ForcefieldBound::TorsionInteraction):
case (ForcefieldBound::ImproperInteraction):
rv.set(TorsionFunctions::functionData[ptr->torsionForm()].nParameters);
break;
default:
break;
}
break;
case (ForcefieldBoundVariable::Type):
rv.set(ForcefieldBound::boundType(ptr->type()));
break;
case (ForcefieldBoundVariable::TypeNames):
if (hasArrayIndex) rv.set(ptr->typeName(arrayIndex-1));
else rv.setArray(VTypes::StringData, ptr->typeNames(), MAXFFPARAMDATA);
break;
case (ForcefieldBoundVariable::VScale):
if (ptr->type() != ForcefieldBound::TorsionInteraction)
{
Messenger::print("Tried to retrieve the 1-4 VDW scale factor for a non-torsion bound interaction.");
result = false;
}
else rv.set(ptr->vdwScale());
break;
default:
printf("Internal Error: Access to member '%s' has not been defined in ForcefieldBoundVariable.\n", qPrintable(accessorData[i].name));
result = false;
break;
}
Messenger::exit("ForcefieldBoundVariable::retrieveAccessor");
return result;
}
// Constructor
AtenPrefs::AtenPrefs(AtenWindow& parent) : QDialog(&parent), parent_(parent)
{
ui.setupUi(this);
// Add colour popups to buttons
ui.ElementColourButton->setPopupWidget(new ColourPopup(parent_, ui.ElementColourButton), true);
connect(ui.ElementColourButton->popupWidget(), SIGNAL(popupDone()), this, SLOT(elementColourChanged()));
ui.SpotlightAmbientColourButton->setPopupWidget(new ColourPopup(parent_, ui.SpotlightAmbientColourButton, TColourWidget::NoAlphaOption), true);
connect(ui.SpotlightAmbientColourButton->popupWidget(), SIGNAL(popupDone()), this, SLOT(spotlightAmbientChanged()));
ui.SpotlightDiffuseColourButton->setPopupWidget(new ColourPopup(parent_, ui.SpotlightDiffuseColourButton, TColourWidget::NoAlphaOption), true);
connect(ui.SpotlightDiffuseColourButton->popupWidget(), SIGNAL(popupDone()), this, SLOT(spotlightDiffuseChanged()));
ui.SpotlightSpecularColourButton->setPopupWidget(new ColourPopup(parent_, ui.SpotlightSpecularColourButton, TColourWidget::NoAlphaOption), true);
connect(ui.SpotlightSpecularColourButton->popupWidget(), SIGNAL(popupDone()), this, SLOT(spotlightSpecularChanged()));
refreshing_ = false;
// Add elements to element list and select first item
QListWidgetItem* item;
for (int i=0; i<ElementMap::nElements(); ++i)
{
item = new QListWidgetItem(ui.ElementList);
item->setText(ElementMap::name(i));
}
refreshing_ = true;
// Select the first element in the elements list
ui.ElementList->setCurrentRow(0);
// Set Controls
// View Page - Style Tab
ui.StickRadiusSpin->setValue(prefs.atomStyleRadius(Prefs::LineStyle));
ui.TubeRadiusSpin->setValue(prefs.atomStyleRadius(Prefs::TubeStyle));
ui.SphereRadiusSpin->setValue(prefs.atomStyleRadius(Prefs::SphereStyle));
ui.ScaledRadiusSpin->setValue(prefs.atomStyleRadius(Prefs::ScaledStyle));
ui.StickBondRadiusSpin->setValue(prefs.bondStyleRadius(Prefs::LineStyle));
ui.TubeBondRadiusSpin->setValue(prefs.bondStyleRadius(Prefs::TubeStyle));
ui.SphereBondRadiusSpin->setValue(prefs.bondStyleRadius(Prefs::SphereStyle));
ui.ScaledBondRadiusSpin->setValue(prefs.bondStyleRadius(Prefs::ScaledStyle));
ui.SelectionScaleSpin->setValue(prefs.selectionScale());
ui.AngleLabelFormatEdit->setText(prefs.angleLabelFormat());
ui.DistanceLabelFormatEdit->setText(prefs.distanceLabelFormat());
ui.ChargeLabelFormatEdit->setText(prefs.chargeLabelFormat());
ui.LabelSizeSpin->setValue(prefs.labelSize());
ui.RenderDashedAromaticsCheck->setChecked(prefs.renderDashedAromatics());
ui.DrawHydrogenBondsCheck->setChecked(prefs.drawHydrogenBonds());
ui.HydrogenBondDotRadiusSpin->setValue(prefs.hydrogenBondDotRadius());
ui.StickLineNormalWidthSpin->setValue(prefs.stickLineNormalWidth());
ui.StickLineSelectedWidthSpin->setValue(prefs.stickLineSelectedWidth());
// View Page - Colours Tab
ui.ColoursTable->setRowCount(Prefs::nObjectColours);
QColor qcol;
for (int n = 0; n < Prefs::nObjectColours; ++n)
{
QTableWidgetItem *item = new QTableWidgetItem(Prefs::objectColourName( (Prefs::ObjectColour) n ));
ui.ColoursTable->setItem(n, 0, item);
item = new QTableWidgetItem();
double* colour = prefs.colour( (Prefs::ObjectColour) n );
qcol.setRgbF( colour[0], colour[1], colour[2], colour[3] );
item->setBackgroundColor(qcol);
ui.ColoursTable->setItem(n, 1, item);
}
// View Page - Rendering / Quality tab
ReturnValue rv;
rv.setArray(VTypes::DoubleData, prefs.spotlightColour(Prefs::AmbientComponent), 4);
ui.SpotlightAmbientColourButton->callPopupMethod("setCurrentColour", rv);
rv.setArray(VTypes::DoubleData, prefs.spotlightColour(Prefs::DiffuseComponent), 4);
ui.SpotlightDiffuseColourButton->callPopupMethod("setCurrentColour", rv);
rv.setArray(VTypes::DoubleData, prefs.spotlightColour(Prefs::SpecularComponent), 4);
ui.SpotlightSpecularColourButton->callPopupMethod("setCurrentColour", rv);
double* pos = prefs.spotlightPosition();
ui.SpotlightPositionXSpin->setValue(pos[0]);
ui.SpotlightPositionYSpin->setValue(pos[1]);
ui.SpotlightPositionZSpin->setValue(pos[2]);
ui.ShininessSpin->setValue(prefs.shininess());
ui.PrimitiveQualitySpin->setValue(prefs.primitiveQuality());
ui.ImagePrimitiveQualitySpin->setValue(prefs.imagePrimitiveQuality());
ui.ImagePrimitivesGroup->setChecked(!prefs.reusePrimitiveQuality());
ui.LineAliasingCheck->setChecked(prefs.lineAliasing());
ui.PolygonAliasingCheck->setChecked(prefs.polygonAliasing());
ui.MultiSamplingCheck->setChecked(prefs.multiSampling());
ui.NearClipSpin->setValue(prefs.clipNear());
ui.FarClipSpin->setValue(prefs.clipFar());
ui.NearDepthSpin->setValue(prefs.depthNear());
ui.FarDepthSpin->setValue(prefs.depthFar());
// View Page - Fonts tab
ui.ViewerFontEdit->setText(prefs.viewerFontFileName());
ui.MessagesSizeSpin->setValue(prefs.messagesFont().pixelSize());
// Set controls in interaction page
ui.LeftMouseCombo->setCurrentIndex(prefs.mouseAction(Prefs::LeftButton));
ui.MiddleMouseCombo->setCurrentIndex(prefs.mouseAction(Prefs::MiddleButton));
ui.RightMouseCombo->setCurrentIndex(prefs.mouseAction(Prefs::RightButton));
ui.WheelMouseCombo->setCurrentIndex(prefs.mouseAction(Prefs::WheelButton));
ui.ShiftButtonCombo->setCurrentIndex(prefs.keyAction(Prefs::ShiftKey));
ui.CtrlButtonCombo->setCurrentIndex(prefs.keyAction(Prefs::CtrlKey));
ui.AltButtonCombo->setCurrentIndex(prefs.keyAction(Prefs::AltKey));
ui.ViewLockCombo->setCurrentIndex(prefs.viewLock());
ui.ZoomThrottleSpin->setValue(prefs.zoomThrottle());
ui.MouseMoveFilterSpin->setValue(prefs.mouseMoveFilter());
// Set controls in Program page
ui.DensityUnitCombo->setCurrentIndex(prefs.densityUnit());
ui.EnergyUnitCombo->setCurrentIndex(prefs.energyUnit());
ui.HAddDistanceSpin->setValue(prefs.hydrogenDistance());
ui.MaxCuboidsSpin->setValue(prefs.maxCuboids());
ui.MaxRingsSpin->setValue(prefs.maxRings());
ui.MaxRingSizeSpin->setValue(prefs.maxRingSize());
ui.MaxUndoLevelsSpin->setValue(prefs.maxUndoLevels());
// Set pen colours and colourscale names and checks
for (int n=0; n<10; n++)
{
QListWidgetItem* item = new QListWidgetItem(QString::number(n+1) + ". " + prefs.colourScale[n].name());
item->setCheckState( prefs.colourScale[n].visible() ? Qt::Checked : Qt::Unchecked);
ui.ScaleList->addItem(item);
}
ui.ScaleList->setCurrentRow(0);
ui.ScaleEditor->setColourScale(prefs.colourScale[0]);
connect(ui.ScaleEditor, SIGNAL(colourScaleChanged()), this, SLOT(colourScaleChanged()));
// Set controls in Energy/FF page
ui.CalculateIntraCheck->setChecked(prefs.calculateIntra());
ui.CalculateVdwCheck->setChecked(prefs.calculateVdw());
ui.ElectrostaticMethodCombo->setCurrentIndex(prefs.electrostaticsMethod());
ui.VdwCutoffSpin->setValue(prefs.vdwCutoff());
ui.ElecCutoffSpin->setValue(prefs.elecCutoff());
ui.EwaldPrecisionMantissaSpin->setValue(prefs.ewaldPrecision().mantissa());
ui.EwaldPrecisionExponentSpin->setValue(prefs.ewaldPrecision().exponent());
ui.EwaldManualAlphaSpin->setValue(prefs.ewaldAlpha());
ui.EwaldManualKXSpin->setValue(prefs.ewaldKMax().x);
ui.EwaldManualKYSpin->setValue(prefs.ewaldKMax().y);
ui.EwaldManualKZSpin->setValue(prefs.ewaldKMax().z);
ui.FunctionalFormList->clear();
QListWidgetItem* listitem;
for (int n=0; n<VdwFunctions::nVdwFunctions; ++n)
{
listitem = new QListWidgetItem(ui.FunctionalFormList);
listitem->setText(VdwFunctions::functionData[n].name);
}
ui.FunctionalFormList->setCurrentRow(0);
// External Programs
ui.TemporaryDirEdit->setText(prefs.tempDir().path());
ui.MopacExecutableEdit->setText(prefs.mopacExe());
// Store current values in the Prefs structure...
prefsBackup_ = prefs;
ElementMap::backupData();
refreshing_ = false;
}