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fix: potential range check not handling empty configs or size factors #2078

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fix: potential range check not handling empty configs or size factors #2078

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7562e3c
Added atom check to configuration, added a check after .prepare() fai…
aboswel Feb 28, 2025
7c480c4
oops
aboswel Feb 28, 2025
f9986e8
Fixed formatting?
aboswel Feb 28, 2025
c3c1c2a
fixed fixed formatting
aboswel Mar 5, 2025
3869be4
Now checking after Generate on an empty config, correctly handling si…
aboswel Mar 10, 2025
87a0b59
fixed fixed fixed formatting
aboswel Mar 10, 2025
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6 changes: 3 additions & 3 deletions src/gui/configurationTab.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -220,15 +220,15 @@ void ConfigurationTab::on_GenerateButton_clicked(bool checked)
// Clear the messages
dissolveWindow_->clearMessages();

// Check pair potential range against box geometries
dissolveWindow_->checkPairPotentialRange();

// Make sure the potential map is up to date
dissolve_.updatePairPotentials();

// Initialise the content
configuration_->initialiseContent({dissolve_.worldPool(), dissolve_});

// Check pair potential range against box geometries
dissolveWindow_->checkPairPotentialRange();

// Update
updateControls();
dissolveWindow_->updateStatusBar();
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11 changes: 7 additions & 4 deletions src/gui/gui.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -471,10 +471,10 @@ void DissolveWindow::checkPairPotentialRange(QWidget *parent)
// Return smallest inscribed sphere radius if less than current pair potential range
for (const auto &config : dissolve_.coreData().configurations())
{
if (config->box()->inscribedSphereRadius() < radius.value_or(dissolve_.pairPotentialRange()) && config->nAtoms() > 0)
{
radius = config->box()->inscribedSphereRadius();
}
// Accounting for size factors
double reducedRadius = config->box()->inscribedSphereRadius() / config->requestedSizeFactor().value_or(1.0);
if (reducedRadius < radius.value_or(dissolve_.pairPotentialRange()) && config->nAtoms() > 0)
radius = reducedRadius;
}

// Prompt to auto-adjust
Expand All @@ -485,6 +485,9 @@ void DissolveWindow::checkPairPotentialRange(QWidget *parent)
"Adjust pair potential range to %1?")
.arg(radius.value()),
QMessageBox::Yes | QMessageBox::No, QMessageBox::Yes) == QMessageBox::Yes)
{
dissolve_.setPairPotentialRange(radius.value());
dissolve_.updatePairPotentials();
}
}
}
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