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fix: Add Forcefield Wizard Update (#1629) #1860

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fix: Add Forcefield Wizard Update (#1629) #1860

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95c0f2b
Reduce inline icon size.
trisyoungs Apr 15, 2024
ba9d292
General pointsize for text is 10.
trisyoungs Apr 15, 2024
d4ac482
Playing with spacing in main dialog Page.
trisyoungs Apr 15, 2024
52b4e6b
Fix comment.
trisyoungs Apr 16, 2024
203b353
Attempt to assign intramolecular terms.
trisyoungs Apr 16, 2024
6792a1c
Don't capture unnecessary return values.
trisyoungs Apr 16, 2024
ccc1e66
Fix comment.
trisyoungs Apr 16, 2024
8465658
Remove unnecessary return.
trisyoungs Apr 16, 2024
a88c685
Use std::move.
trisyoungs Apr 16, 2024
c9a0171
Don't copy existing master terms.
trisyoungs Apr 16, 2024
38a071c
Reduce icon size in radios.
trisyoungs Apr 16, 2024
4cf1daa
Smaller spacing.
trisyoungs Apr 16, 2024
d8b362a
Fix icon path.
trisyoungs Apr 16, 2024
56a33e3
QML formatting.
trisyoungs Apr 17, 2024
a852def
Remove second, unnecessary assignment.
trisyoungs Apr 17, 2024
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28 changes: 12 additions & 16 deletions src/gui/models/addForcefieldDialogModel.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -53,7 +53,8 @@ void AddForcefieldDialogModel::next()
Q_EMIT assignErrors({});
break;
case AddForcefieldDialogModel::Page::AtomTypesPage:
if (!ff_) // No valud forcefield
// Must have a valid forcefield
if (!ff_)
return;
modifiedSpecies_ = temporaryDissolve_->coreData().addSpecies();
modifiedSpecies_->copyBasic(species_);
Expand Down Expand Up @@ -104,6 +105,7 @@ void AddForcefieldDialogModel::next()
index_ = AddForcefieldDialogModel::Page::IntramolecularPage;
break;
case AddForcefieldDialogModel::Page::IntramolecularPage:
assignIntramolecularTerms(ff_);
Q_EMIT mastersChanged();
index_ = AddForcefieldDialogModel::Page::MasterTermsPage;
break;
Expand All @@ -122,8 +124,6 @@ void AddForcefieldDialogModel::setDissolve(Dissolve &dissolve)
dissolve_ = &dissolve;

temporaryDissolve_ = std::make_unique<Dissolve>(temporaryCoreData_);
auto node = dissolve_->coreData().serialiseMaster();
temporaryCoreData_.deserialiseMaster(node);
masters_ = std::make_unique<MasterTermTreeModel>();
masters_->setData(temporaryCoreData_.masterBonds(), temporaryCoreData_.masterAngles(), temporaryCoreData_.masterTorsions(),
temporaryCoreData_.masterImpropers());
Expand Down Expand Up @@ -247,9 +247,6 @@ void AddForcefieldDialogModel::finalise()
original.setCharge(modified.charge());
}

// Assign intramolecular terms if we need to
assignIntramolecularTerms(ff_);

// Copy intramolecular terms
if (intramolecularRadio_ != Radio::None)
{
Expand Down Expand Up @@ -333,16 +330,16 @@ void AddForcefieldDialogModel::addMasterSuffix(int type, int index, QString suff
switch (type)
{
case 0:
termData = masters_->bondModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
masters_->bondModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
break;
case 1:
termData = masters_->angleModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
masters_->angleModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
break;
case 2:
termData = masters_->torsionModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
masters_->torsionModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
break;
case 3:
termData = masters_->improperModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
masters_->improperModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
break;
};
}
Expand All @@ -369,16 +366,16 @@ void AddForcefieldDialogModel::addMasterPrefix(int type, int index, QString pref
switch (type)
{
case 0:
termData = masters_->bondModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
masters_->bondModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
break;
case 1:
termData = masters_->angleModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
masters_->angleModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
break;
case 2:
termData = masters_->torsionModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
masters_->torsionModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
break;
case 3:
termData = masters_->improperModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
masters_->improperModel_.setTermData(index, MasterTermModelData::DataType::Name, newName);
break;
};
}
Expand Down Expand Up @@ -411,13 +408,12 @@ void AddForcefieldDialogModel::assignIntramolecularTerms(const Forcefield *ff)
if (intramolecularRadio_ == Radio::Selected)
flags += Forcefield::SelectionOnlyFlag;

// Try to assign terms across the species
if (!ff->assignIntramolecular(modifiedSpecies_, flags))
// Assigning failed
return;

// Reduce to master terms?
if (!noMasterTerms_)
modifiedSpecies_->reduceToMasterTerms(temporaryCoreData_, intramolecularRadio_ == Radio::Selected);
}
return;
}
2 changes: 1 addition & 1 deletion src/gui/models/masterTermModel.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -53,7 +53,7 @@ QVariant MasterTermModel::data(const QModelIndex &index, int role) const
if (role == MasterTermModelData::Roles::Icon && iconFunction_)
return QIcon(iconFunction_(getTermData(index.row(), MasterTermModelData::DataType::Name).toString().toStdString())
? ":/general/icons/warn.svg"
: ":/general/icons/warn.svg");
: ":/general/icons/true.svg");

if (role == MasterTermModelData::Roles::Display || role == MasterTermModelData::Roles::Edit)
return getTermData(index.row(), static_cast<MasterTermModelData::DataType>(index.column()));
Expand Down
8 changes: 4 additions & 4 deletions src/gui/models/masterTermTreeModel.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -35,22 +35,22 @@ void MasterTermTreeModel::setData(std::vector<std::shared_ptr<MasterBond>> &bond

void MasterTermTreeModel::setBondIconFunction(std::function<bool(std::string_view termName)> func)
{
bondModel_.setIconFunction(func);
bondModel_.setIconFunction(std::move(func));
}

void MasterTermTreeModel::setAngleIconFunction(std::function<bool(std::string_view termName)> func)
{
angleModel_.setIconFunction(func);
angleModel_.setIconFunction(std::move(func));
}

void MasterTermTreeModel::setTorsionIconFunction(std::function<bool(std::string_view termName)> func)
{
torsionModel_.setIconFunction(func);
torsionModel_.setIconFunction(std::move(func));
}

void MasterTermTreeModel::setImproperIconFunction(std::function<bool(std::string_view termName)> func)
{
improperModel_.setIconFunction(func);
improperModel_.setIconFunction(std::move(func));
}

void MasterTermTreeModel::prefixNames(QList<QModelIndex> indices, QString prefix)
Expand Down
1 change: 1 addition & 0 deletions src/gui/qml/AddForcefieldTermsDialog.qml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,7 @@ Page {
font.pointSize: 10
palette.buttonText: palette.active.text
palette.disabled.buttonText: palette.disabled.text
spacing: 4
visible: true

AddForcefieldDialogModel {
Expand Down
1 change: 1 addition & 0 deletions src/gui/qml/IconListView.qml
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Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,7 @@ ListView {
anchors.bottom: label.bottom
anchors.left: parent.left
anchors.top: label.top
height: 10
source: icon ? "qrc:/general/icons/warn.svg" : "qrc:/general/icons/true.svg"
width: height
}
Expand Down
3 changes: 2 additions & 1 deletion src/gui/qml/ImageRadio.qml
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Original file line number Diff line number Diff line change
Expand Up @@ -18,9 +18,10 @@ RadioButton {
id: icon
anchors.left: padding.right
fillMode: Image.PreserveAspectFit
height: instructions.height
height: width
opacity: control.enabled ? 1.0 : 0.3
source: control.source
width: 16
}
D.Text {
id: instructions
Expand Down
2 changes: 1 addition & 1 deletion src/gui/qml/widgets/Text.qml
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,6 @@ import QtQuick

Text {
anchors.margins: 4
font.pointSize: 11
font.pointSize: 10
wrapMode: Text.Wrap
}