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feat: add result-bearing 1D NMR integral curves #1

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Merged
nmrtist merged 1 commit into from
Jul 22, 2026
Merged

feat: add result-bearing 1D NMR integral curves #1

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11 changes: 6 additions & 5 deletions crates/app/src/ui/canvas/integrals.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -222,6 +222,7 @@ fn apply_integral_drag_live(app: &mut PlotxApp, dataset: usize, ppm: f64) {
}
}
n.recompute_integrals();
app.sync_integral_curves_for(dataset);
}

fn finish_integral_drag(app: &mut PlotxApp, dataset: usize, xspan: f64) {
Expand Down Expand Up @@ -254,15 +255,15 @@ fn finish_integral_drag(app: &mut PlotxApp, dataset: usize, xspan: f64) {
{
let id = n.next_integral_id;
n.next_integral_id += 1;
let is_reference = n.integrals.is_empty();
let reference_value = n.integrals.is_empty().then_some(1.0);
n.integrals.push(IntegralResult {
id,
start_ppm: lo,
end_ppm: hi,
area: 0.0,
normalized_area: 0.0,
normalized_area: reference_value.unwrap_or(0.0),
mode: plotx_core::DisplayModeLabel::Real,
is_reference,
reference_value,
});
n.recompute_integrals();
app.session.ui.selected_integral = Some(id);
Expand Down Expand Up @@ -306,8 +307,8 @@ fn integral_context_menu(
ui.close();
return;
}
if ui.button("Set as reference (=1)").clicked() {
app.set_integral_reference(dataset, id);
if ui.button("Use as normalization reference").clicked() {
app.set_integral_reference(dataset, id, 1.0);
ui.close();
}
if ui.button("Delete").clicked() {
Expand Down
24 changes: 8 additions & 16 deletions crates/app/src/ui/canvas/integrals2d.rs
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -382,7 +382,7 @@ fn finish_integral_2d_drag(
.and_then(Dataset::as_nmr2d_mut)
{
let id = n.next_integral_id();
let is_reference = n.integrals.is_empty();
let reference_value = n.integrals.is_empty().then_some(1.0);
let mode = n.display_mode().into();
n.integrals.push(Integral2D {
id,
Expand All @@ -391,8 +391,7 @@ fn finish_integral_2d_drag(
f1,
volume: 0.0,
normalized_volume: None,
is_reference,
reference_value: 1.0,
reference_value,
mode,
method: IntegralMethod::Sum,
baseline: BaselineMode::None,
Expand Down Expand Up @@ -437,8 +436,8 @@ fn integral_2d_context_menu(
ui.close();
return;
};
if ui.button("Set as reference").clicked() {
app.set_integral_2d_reference(dataset, id);
if ui.button("Use as normalization reference").clicked() {
app.set_integral_2d_reference(dataset, id, 1.0);
ui.close();
}
if ui.button("Delete").clicked() {
Expand Down Expand Up @@ -488,11 +487,7 @@ pub(crate) fn paint_integrals_2d(
if r.width() < 1.0 || r.height() < 1.0 {
continue;
}
let color = if integral.is_reference {
INTEGRAL_REF_COLOR
} else {
INTEGRAL_COLOR
};
let color = INTEGRAL_COLOR;
let [red, green, blue, _] = color.to_array();
painter.rect_filled(
r,
Expand All @@ -509,11 +504,10 @@ pub(crate) fn paint_integrals_2d(
let value = integral
.normalized_volume
.map_or_else(|| "—".to_owned(), |v| format!("{v:.3}"));
let reference = if integral.is_reference { " (ref)" } else { "" };
painter.text(
r.left_top() + egui::vec2(3.0, 2.0),
egui::Align2::LEFT_TOP,
format!("{}: {}{}", integral.name, value, reference),
format!("{}: {}", integral.name, value),
egui::FontId::proportional(11.0),
color,
);
Expand Down Expand Up @@ -548,8 +542,7 @@ pub(crate) fn paint_integrals_2d(
f1: (drag.anchor[1], drag.current[1]),
volume: 0.0,
normalized_volume: None,
is_reference: false,
reference_value: 1.0,
reference_value: None,
mode: DisplayModeLabel::Real,
method: IntegralMethod::Sum,
baseline: BaselineMode::None,
Expand Down Expand Up @@ -577,8 +570,7 @@ mod tests {
f1: (3.0, 6.0),
volume: 0.0,
normalized_volume: None,
is_reference: false,
reference_value: 1.0,
reference_value: None,
mode: DisplayModeLabel::Real,
method: IntegralMethod::Sum,
baseline: BaselineMode::None,
Expand Down
1 change: 0 additions & 1 deletion crates/app/src/ui/canvas/mod.rs
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,7 +32,6 @@ const SNAP_PX: f32 = 6.0;
const GRID_COLOR: Color32 = Color32::from_rgb(0x5a, 0xa9, 0xc4);
const GUIDE_COLOR: Color32 = Color32::from_rgb(0xff, 0x2d, 0x92);
const INTEGRAL_COLOR: Color32 = Color32::from_rgb(0x2b, 0x6c, 0xb0);
const INTEGRAL_REF_COLOR: Color32 = Color32::from_rgb(0xc7, 0x8a, 0x14);
const PEAK_COLOR: Color32 = Color32::from_rgb(0x8a, 0x1c, 0x1c);

mod authoring;
Expand Down
58 changes: 31 additions & 27 deletions crates/app/src/ui/canvas/painting.rs
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -225,6 +225,9 @@ pub(crate) fn paint_integrals(
plot: PlotRect,
painter: &egui::Painter,
) {
if app.session.tool != Tool::Integrate {
return;
}
let Some(fig) = app.doc.canvases[ci]
.object(object_id)
.and_then(|object| object.plot())
Expand All @@ -236,6 +239,13 @@ pub(crate) fn paint_integrals(
return;
};
let selected = app.session.ui.selected_integral;
let hover_x = painter.ctx().input(|input| {
input
.pointer
.hover_pos()
.filter(|position| plot_rect(plot).contains(*position))
.map(|position| position.x)
});
for integ in &n.integrals {
let x0 = x_to_screen(
integ.start_ppm,
Expand All @@ -253,37 +263,31 @@ pub(crate) fn paint_integrals(
if r.width() < 1.0 {
continue;
}
let color = if integ.is_reference {
INTEGRAL_REF_COLOR
} else {
INTEGRAL_COLOR
};
let color = INTEGRAL_COLOR;
let [cr, cg, cb, _] = color.to_array();
painter.rect_filled(r, 0.0, Color32::from_rgba_unmultiplied(cr, cg, cb, 30));
let is_sel = selected == Some(integ.id);
painter.rect_stroke(
r,
0.0,
Stroke::new(if is_sel { 2.0_f32 } else { 1.0_f32 }, color),
StrokeKind::Inside,
);
let label = if integ.is_reference {
format!("{:.3} (ref)", integ.normalized_area)
} else {
format!("{:.3}", integ.normalized_area)
};
painter.text(
Pos2::new(r.left() + 3.0, r.top() + 2.0),
egui::Align2::LEFT_TOP,
label,
egui::FontId::proportional(11.0),
color,
);
let is_hovered = hover_x.is_some_and(|x| x >= r.left() && x <= r.right());
if is_sel || is_hovered {
painter.rect_filled(r, 0.0, Color32::from_rgba_unmultiplied(cr, cg, cb, 30));
}
for edge in [r.left(), r.right()] {
painter.line_segment(
[Pos2::new(edge, r.top()), Pos2::new(edge, r.bottom())],
Stroke::new(
if is_sel { 2.0_f32 } else { 1.0_f32 },
color.gamma_multiply(0.65),
),
);
}
if is_sel {
for ex in [r.left(), r.right()] {
painter.line_segment(
[Pos2::new(ex, r.top()), Pos2::new(ex, r.bottom())],
Stroke::new(2.5_f32, color),
painter.rect_filled(
EguiRect::from_center_size(
Pos2::new(ex, (r.top() + r.bottom()) * 0.5),
Vec2::new(6.0, 16.0),
),
1.0,
color,
);
}
}
Expand Down
2 changes: 1 addition & 1 deletion crates/app/src/ui/primary_sidebar/data_browser.rs
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -430,7 +430,7 @@ mod tests {
area: 1.0,
normalized_area: 1.0,
mode: DisplayModeLabel::Real,
is_reference: false,
reference_value: None,
});
nmr.line_fits.push(StoredLineFit {
id: 13,
Expand Down
110 changes: 78 additions & 32 deletions crates/app/src/ui/tools/mod.rs
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ mod statistics_config;
mod task_card;

use curve_fit::curve_fit_group;
use egui::{Button, DragValue, Response, Ui};
use egui::{Button, DragValue, Id, Response, Ui};
use egui_phosphor::regular as icon;
use line_fit::line_fit_group;
use plotx_core::actions::{DatasetProcessingState, PendingProcessingEdit};
Expand All @@ -24,6 +24,40 @@ use slice::slice_group;

pub(super) use line_fit::line_fit_shape_id;

#[derive(Clone, Copy, Default)]
struct DeferredReferenceValue {
value: f64,
changed: bool,
}

/// Keep a reference-value edit outside the document until the widget gesture
/// ends, so one drag or typing run produces exactly one undoable action.
fn reference_value_drag(ui: &mut Ui, id: Id, committed: f64) -> Option<f64> {
let mut pending = ui
.data_mut(|data| data.get_temp::<DeferredReferenceValue>(id))
.unwrap_or(DeferredReferenceValue {
value: committed,
changed: false,
});
let response = ui
.add(
DragValue::new(&mut pending.value)
.speed(0.1)
.max_decimals(3),
)
.on_hover_text("Normalization value assigned to this reference integral");
pending.changed |= response.changed();

if response.drag_stopped() || response.lost_focus() {
ui.data_mut(|data| data.remove_temp::<DeferredReferenceValue>(id));
return pending.changed.then_some(pending.value);
}
if response.dragged() || response.has_focus() || response.changed() {
ui.data_mut(|data| data.insert_temp(id, pending));
}
None
}

pub(crate) fn render_region_task(app: &mut PlotxApp, ui: &mut Ui) {
region_analysis::render_task(app, ui);
}
Expand Down Expand Up @@ -278,12 +312,12 @@ pub(super) fn integrate_group(app: &mut PlotxApp, di: usize, ui: &mut Ui) {
if drawing {
ui.small(
"Drag across a peak to add · drag edges to resize · drag middle to move · \
right-click to set the reference or delete.",
right-click to set the normalization reference or delete.",
);
}

let selected = app.session.ui.selected_integral;
let mut set_ref: Option<u64> = None;
let mut set_ref: Option<(u64, f64)> = None;
let mut delete_id: Option<u64> = None;
let mut select_id: Option<u64> = None;

Expand All @@ -309,13 +343,21 @@ pub(super) fn integrate_group(app: &mut PlotxApp, di: usize, ui: &mut Ui) {
{
select_id = Some(integ.id);
}
ui.label(format!("{:.3}", integ.normalized_area));
if ui
.selectable_label(integ.is_reference, "ref")
.on_hover_text("Use this integral as the =1 reference")
.clicked()
{
set_ref = Some(integ.id);
if let Some(value) = integ.reference_value {
let id = ui.make_persistent_id(("integral_reference_1d", di, integ.id));
if let Some(value) = reference_value_drag(ui, id, value) {
set_ref = Some((integ.id, value));
}
ui.weak("reference");
} else {
ui.label(format!("{:.3}", integ.normalized_area));
if ui
.small_button("set reference")
.on_hover_text("Use this integral as the normalization reference")
.clicked()
{
set_ref = Some((integ.id, 1.0));
}
}
if ui.small_button(icon::X).clicked() {
delete_id = Some(integ.id);
Expand All @@ -326,8 +368,8 @@ pub(super) fn integrate_group(app: &mut PlotxApp, di: usize, ui: &mut Ui) {
if let Some(id) = select_id {
app.session.ui.selected_integral = Some(id);
}
if let Some(id) = set_ref {
app.set_integral_reference(di, id);
if let Some((id, value)) = set_ref {
app.set_integral_reference(di, id, value);
}
if let Some(id) = delete_id {
app.delete_integral(di, id);
Expand Down Expand Up @@ -370,7 +412,15 @@ fn integrate_2d_group(app: &mut PlotxApp, di: usize, ui: &mut Ui) {
if integrals.is_empty() {
ui.weak("No 2D integrals yet — draw a rectangle around a peak.");
}
if integrals
let has_reference = integrals
.iter()
.any(|integral| integral.reference_value.is_some());
if !integrals.is_empty() && !has_reference {
ui.colored_label(
ui.visuals().warn_fg_color,
"Choose a normalization reference to show normalized values.",
);
} else if integrals
.iter()
.any(|integral| integral.normalized_volume.is_none())
{
Expand Down Expand Up @@ -406,9 +456,21 @@ fn integrate_2d_group(app: &mut PlotxApp, di: usize, ui: &mut Ui) {
let normalized = integral
.normalized_volume
.map_or_else(|| "—".to_owned(), |value| format!("{value:.3}"));
ui.label(normalized);
if ui.selectable_label(integral.is_reference, "ref").clicked() {
app.set_integral_2d_reference(di, integral.id);
if let Some(value) = integral.reference_value {
let id = ui.make_persistent_id(("integral_reference_2d", di, integral.id));
if let Some(value) = reference_value_drag(ui, id, value) {
app.set_integral_2d_reference(di, integral.id, value);
}
ui.weak("reference");
} else {
ui.label(normalized);
if ui
.small_button("set reference")
.on_hover_text("Use this integral as the normalization reference")
.clicked()
{
app.set_integral_2d_reference(di, integral.id, 1.0);
}
}
if ui.small_button(icon::X).clicked() {
app.delete_integral_2d(di, integral.id);
Expand Down Expand Up @@ -448,22 +510,6 @@ fn integrate_2d_group(app: &mut PlotxApp, di: usize, ui: &mut Ui) {
}
});
}
if integral.is_reference {
ui.label("Reference value");
let mut reference_value = integral.reference_value;
if ui
.add(DragValue::new(&mut reference_value).speed(0.1))
.changed()
{
app.edit_integrals_2d(di, |values, _| {
if let Some(value) =
values.iter_mut().find(|value| value.id == integral.id)
{
value.reference_value = reference_value;
}
});
}
}
});
});
}
Expand Down
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