react-cheminfo 0.16.0 → 0.17.0

package/lib/parallel/ui/useParallelGesture.js

@@ -13,9 +13,10 @@
 import { useMemo, useRef, useState } from 'react';
 import { useCapturedPointer } from "../../scatter/ui/useCapturedPointer.js";
 import { PARALLEL_MARGIN } from "../core/parallelAxes.js";
-import { parallelBandAt, parallelBandOf, parallelBrushGrip, parallelIsBand, parallelRangeOf, } from "../core/parallelBrush.js";
+import { parallelBandAt, parallelBandOf, parallelBrushTarget, } from "../core/parallelBrush.js";
 import { parallelNearestRow } from "../core/parallelHit.js";
-import { parallelAxisById, parallelAxisNear, parallelBandsOf, parallelPointOf, } from "./parallelGestureModel.js";
+import { parallelRangeList } from "../core/parallelSelection.js";
+import { parallelAxisById, parallelAxisNear, parallelBandsOf, parallelCommitOf, parallelPointOf, } from "./parallelGestureModel.js";
 /**
  * The brush and the hover, over one surface.
  * @param options - See {@link ParallelGestureOptions}.
@@ -23,6 +24,7 @@ import { parallelAxisById, parallelAxisNear, parallelBandsOf, parallelPointOf, }
  */
 export function useParallelGesture(options) {
     const { layouts, values, count, innerHeight, included, ranges } = options;
+    const { several = false } = options;
     const { onRangeChange, onRangePreview, onHoverChange, onRowClick } = options;
     const [draft, setDraft] = useState(null);
     const [ownHovered, setOwnHovered] = useState(-1);
@@ -32,11 +34,18 @@ export function useParallelGesture(options) {
     const pointRef = useRef({ x: 0, y: 0 });
     const reportedRef = useRef(-1);
     const claimedRef = useRef(false);
-    function rangeOf(axisId, band) {
-        const layout = parallelAxisById(layouts, axisId);
-        if (layout === undefined || !parallelIsBand(band))
-            return null;
-        return parallelRangeOf(band, layout);
+    function commit(drag, band) {
+        const layout = parallelAxisById(layouts, drag.axis);
+        if (layout === undefined)
+            return parallelRangeList(ranges[drag.axis]);
+        return parallelCommitOf({
+            list: parallelRangeList(ranges[drag.axis]),
+            index: drag.index,
+            band,
+            layout,
+            still: unmoved(drag, band),
+            several,
+        });
     }
     function report(index) {
         if (index === reportedRef.current)
@@ -56,21 +65,25 @@ export function useParallelGesture(options) {
             claimedRef.current = false;
             return false;
         }
-        const current = ranges[layout.id];
-        const band = current === null || current === undefined
-            ? null
-            : parallelBandOf(current, layout);
+        const list = parallelRangeList(ranges[layout.id]);
+        const bands = [];
+        for (const range of list)
+            bands.push(parallelBandOf(range, layout));
+        const target = parallelBrushTarget(point.y, bands);
+        const held = target.index === -1 ? undefined : bands[target.index];
         const drag = {
             axis: layout.id,
-            grip: parallelBrushGrip(point.y, band),
+            index: target.index,
+            grip: target.grip,
             originY: point.y,
-            origin: band ?? { top: point.y, bottom: point.y },
+            origin: held ?? { top: point.y, bottom: point.y },
         };
         dragRef.current = drag;
         pointRef.current = point;
         claimedRef.current = true;
         setDraft({
             axis: layout.id,
+            index: target.index,
             band: parallelBandAt(drag, point.y, innerHeight),
         });
         return true;
@@ -80,8 +93,8 @@ export function useParallelGesture(options) {
         const drag = dragRef.current;
         if (claimed && drag !== null) {
             const band = parallelBandAt(drag, point.y, innerHeight);
-            setDraft({ axis: drag.axis, band });
-            onRangePreview?.(drag.axis, rangeOf(drag.axis, band));
+            setDraft({ axis: drag.axis, index: drag.index, band });
+            onRangePreview?.(drag.axis, commit(drag, band));
             return;
         }
         setPointer({
@@ -90,7 +103,7 @@ export function useParallelGesture(options) {
         });
         report(findRow(point));
     }
-    function release(event, commit) {
+    function release(event, keep) {
         const drag = dragRef.current;
         dragRef.current = null;
         setDraft(null);
@@ -98,13 +111,13 @@ export function useParallelGesture(options) {
             return;
         if (event !== null)
             pointRef.current = parallelPointOf(event);
-        if (!commit) {
-            onRangePreview?.(drag.axis, ranges[drag.axis] ?? null);
+        if (!keep) {
+            onRangePreview?.(drag.axis, parallelRangeList(ranges[drag.axis]));
             return;
         }
-        const range = rangeOf(drag.axis, parallelBandAt(drag, pointRef.current.y, innerHeight));
-        onRangePreview?.(drag.axis, range);
-        onRangeChange(drag.axis, range);
+        const kept = commit(drag, parallelBandAt(drag, pointRef.current.y, innerHeight));
+        onRangePreview?.(drag.axis, kept);
+        onRangeChange(drag.axis, kept);
     }
     const { surface } = useCapturedPointer({
         touch: false,
@@ -136,4 +149,16 @@ export function useParallelGesture(options) {
         brushing: draft !== null,
     };
 }
+/**
+ * Whether a press took hold of an interval and let it go where it found it,
+ * which is a click on that interval rather than a move of it.
+ * @param drag - The drag, as it began.
+ * @param band - The band as the pointer left it.
+ * @returns Whether nothing moved.
+ */
+function unmoved(drag, band) {
+    return (drag.index !== -1 &&
+        band.top === drag.origin.top &&
+        band.bottom === drag.origin.bottom);
+}
 //# sourceMappingURL=useParallelGesture.js.map

package/lib/parallel/ui/useParallelGesture.js.map

@@ -1 +1 @@
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package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "react-cheminfo",
-  "version": "0.16.0",
+  "version": "0.17.0",
   "license": "MIT",
   "description": "React components, hooks and framework-free helpers shared by the cheminfo sites: site chrome, citations, sharing, routing, pedagogy, charts, and the structure, orbital and 3D molecule viewers",
   "author": "Luc Patiny",

package/src/parallel/core/index.ts

@@ -22,6 +22,7 @@ export type {
   ParallelBand,
   ParallelBrushDrag,
   ParallelBrushGrip,
+  ParallelBrushTarget,
 } from './parallelBrush.ts';
 export {
   PARALLEL_BRUSH_HALF_WIDTH,
@@ -30,6 +31,7 @@ export {
   parallelBandAt,
   parallelBandOf,
   parallelBrushGrip,
+  parallelBrushTarget,
   parallelIsBand,
   parallelRangeOf,
 } from './parallelBrush.ts';
@@ -42,6 +44,7 @@ export {
   parallelIncludedMask,
   parallelKeptCount,
   parallelRangeKeeps,
+  parallelSelectionKeeps,
 } from './parallelFilter.ts';
 export type { ParallelPoint, ParallelSegment } from './parallelHit.ts';
 export {
@@ -49,6 +52,11 @@ export {
   parallelNearestRow,
   parallelSegmentAt,
 } from './parallelHit.ts';
+export {
+  parallelAxisOrder,
+  parallelDropIndex,
+  parallelMoveAxis,
+} from './parallelOrder.ts';
 export type {
   ParallelHighlight,
   ParallelHighlightPaint,
@@ -63,9 +71,16 @@ export {
 } from './parallelPaint.ts';
 export {
   PARALLEL_PALETTE_STEPS,
+  PARALLEL_PALETTE_UNKNOWN,
   parallelColorSteps,
   parallelPalette,
 } from './parallelPalette.ts';
+export {
+  parallelHasRange,
+  parallelMergeRanges,
+  parallelRangeList,
+  parallelWriteRange,
+} from './parallelSelection.ts';
 export type { ParallelGraduation } from './parallelTicks.ts';
 export { PARALLEL_TICK_COUNT, parallelTicks } from './parallelTicks.ts';
 export type {
@@ -75,6 +90,7 @@ export type {
   ParallelColorBy,
   ParallelRange,
   ParallelRanges,
+  ParallelSelection,
   ParallelTick,
 } from './parallelTypes.ts';
 export { parallelAxisOf } from './parallelTypes.ts';

package/src/parallel/core/parallelBrush.ts

@@ -28,6 +28,8 @@ export type ParallelBrushGrip = 'create' | 'move' | 'top' | 'bottom';
 export interface ParallelBrushDrag {
   /** The axis being brushed, by its id. */
   axis: string;
+  /** Which of that axis's intervals is being written, or `-1` for a new one. */
+  index: number;
   /** What the press took hold of. */
   grip: ParallelBrushGrip;
   /** Where the press landed, in pixels from the top of the drawing area. */
@@ -45,6 +47,15 @@ export const PARALLEL_BRUSH_SMALLEST = 1;
 /** How far either side of an axis a press still reaches it, in pixels. */
 export const PARALLEL_BRUSH_HALF_WIDTH = 9;
 
+/**
+ * How close to an axis's own end a band edge counts as standing on it.
+ *
+ * Half a pixel is below anything a pointer can aim at, and the two ends are
+ * where the rows a reader most wants sit: the axes end exactly on the data,
+ * so the extreme row is drawn on the end itself.
+ */
+const END_REACH = 0.5;
+
 /**
  * What a press at that height takes hold of.
  * @param y - Where the press landed, in pixels from the top of the drawing area.
@@ -64,6 +75,52 @@ export function parallelBrushGrip(
   return 'create';
 }
 
+/** Which of an axis's bands a press took hold of, and by what. */
+export interface ParallelBrushTarget {
+  /** The band, as an index into the list, or `-1` when none was under it. */
+  index: number;
+  /** What the press took hold of. */
+  grip: ParallelBrushGrip;
+}
+
+/** Nothing under the press, so it starts a band of its own. */
+const NEW_BAND: ParallelBrushTarget = { index: -1, grip: 'create' };
+
+/**
+ * Which band a press at that height took hold of, on an axis carrying several.
+ * @param y - Where the press landed, in pixels from the top of the drawing area.
+ * @param bands - The bands on that axis, in any order.
+ * @returns The band and the grip. An edge wins over the band it belongs to and
+ * over any band it lies inside, so two bands dragged flush against each other
+ * can still be pulled apart; a press on bare axis starts a new band.
+ */
+export function parallelBrushTarget(
+  y: number,
+  bands: readonly ParallelBand[],
+): ParallelBrushTarget {
+  let nearest = NEW_BAND;
+  let nearestDistance = PARALLEL_BRUSH_HANDLE_REACH;
+  for (let index = 0; index < bands.length; index++) {
+    const band = bands[index] as ParallelBand;
+    const toTop = Math.abs(y - band.top);
+    if (toTop <= nearestDistance) {
+      nearestDistance = toTop;
+      nearest = { index, grip: 'top' };
+    }
+    const toBottom = Math.abs(y - band.bottom);
+    if (toBottom <= nearestDistance) {
+      nearestDistance = toBottom;
+      nearest = { index, grip: 'bottom' };
+    }
+  }
+  if (nearest !== NEW_BAND) return nearest;
+  for (let index = 0; index < bands.length; index++) {
+    const band = bands[index] as ParallelBand;
+    if (y > band.top && y < band.bottom) return { index, grip: 'move' };
+  }
+  return NEW_BAND;
+}
+
 /**
  * The band a drag stands at, now that the pointer is there.
  * @param drag - The drag, as it began.
@@ -123,14 +180,23 @@ export function parallelBandOf(
  * @param band - The band, in pixels from the top of the drawing area.
  * @param axis - The axis it belongs to.
  * @returns The interval, low value first — which is the order every filter in
- * the family reads, and getting it backwards keeps nothing at all.
+ * the family reads, and getting it backwards keeps nothing at all. An edge
+ * standing on an end of the axis reports that end verbatim: inverting the
+ * placement is not exact, and one ulp is enough to drop the row the axis ends
+ * on from its own full-range brush.
  */
 export function parallelRangeOf(
   band: ParallelBand,
   axis: ParallelAxisLayout,
 ): ParallelRange {
-  const low = parallelYToValue(band.bottom, axis);
-  const high = parallelYToValue(band.top, axis);
+  const low =
+    band.bottom >= parallelValueToY(axis.min, axis) - END_REACH
+      ? axis.min
+      : parallelYToValue(band.bottom, axis);
+  const high =
+    band.top <= parallelValueToY(axis.max, axis) + END_REACH
+      ? axis.max
+      : parallelYToValue(band.top, axis);
   return low <= high ? [low, high] : [high, low];
 }
 

package/src/parallel/core/parallelFilter.ts

@@ -5,22 +5,28 @@
  * figure has to filter on the same answer. Two definitions of "kept" is the
  * fault this file exists to prevent: a table showing fourteen rows under a
  * plot drawing one is not a rounding error, it is two different programs.
+ *
+ * An axis carrying several intervals keeps a row that falls in any of them,
+ * while a row has to be kept by every brushed axis — union down an axis,
+ * intersection across them, which is the only reading under which brushing a
+ * second axis can never widen what the first one left.
  */
 
+import { parallelRangeList } from './parallelSelection.ts';
 import type {
   ParallelAxis,
   ParallelRange,
   ParallelRanges,
 } from './parallelTypes.ts';
 
-/** One axis's interval, ready to be tested row by row. */
+/** One axis's intervals, ready to be tested row by row. */
 interface ActiveRange {
   /** The column being tested. */
   values: ArrayLike<number>;
-  /** The lowest value kept. */
-  minimum: number;
-  /** The highest value kept. */
-  maximum: number;
+  /** The lowest value each interval keeps. */
+  minimum: Float64Array;
+  /** The highest value each interval keeps. */
+  maximum: Float64Array;
 }
 
 /**
@@ -38,10 +44,28 @@ export function parallelRangeKeeps(
   return value >= range[0] && value <= range[1];
 }
 
+/**
+ * Whether one value falls inside any of an axis's intervals.
+ * @param ranges - The intervals that axis keeps.
+ * @param value - The value to test.
+ * @returns Whether any of them keeps it. An axis keeping nothing keeps every
+ * value, which is what an unbrushed axis means.
+ */
+export function parallelSelectionKeeps(
+  ranges: readonly ParallelRange[],
+  value: number,
+): boolean {
+  if (ranges.length === 0) return true;
+  for (const range of ranges) {
+    if (value >= range[0] && value <= range[1]) return true;
+  }
+  return false;
+}
+
 /**
  * Which rows every brush keeps at once.
  * @param axes - The axes, whose ids the intervals are keyed by.
- * @param ranges - The interval each axis keeps, or `null` for none.
+ * @param ranges - What each axis keeps: one interval, several, or none.
  * @param count - How many rows there are.
  * @returns One byte per row, `1` for kept. An interval keyed on an axis that
  * is not drawn is ignored rather than emptying the figure, so a range left
@@ -56,23 +80,36 @@ export function parallelIncludedMask(
   const included = new Uint8Array(count).fill(1);
   const active: ActiveRange[] = [];
   for (const axis of axes) {
-    const range = ranges[axis.id];
-    if (range === null || range === undefined) continue;
-    active.push({
-      values: axis.values,
-      minimum: Math.min(range[0], range[1]),
-      maximum: Math.max(range[0], range[1]),
-    });
+    const list = parallelRangeList(ranges[axis.id]);
+    if (list.length === 0) continue;
+    const minimum = new Float64Array(list.length);
+    const maximum = new Float64Array(list.length);
+    for (let index = 0; index < list.length; index++) {
+      const range = list[index] as ParallelRange;
+      minimum[index] = Math.min(range[0], range[1]);
+      maximum[index] = Math.max(range[0], range[1]);
+    }
+    active.push({ values: axis.values, minimum, maximum });
   }
   if (active.length === 0) return included;
 
   for (const range of active) {
     const rows = Math.min(count, range.values.length);
+    const intervals = range.minimum.length;
     for (let row = 0; row < rows; row++) {
       if (included[row] === 0) continue;
       const value = range.values[row] as number;
-      if (value >= range.minimum && value <= range.maximum) continue;
-      included[row] = 0;
+      let kept = false;
+      for (let index = 0; index < intervals; index++) {
+        if (
+          value >= (range.minimum[index] as number) &&
+          value <= (range.maximum[index] as number)
+        ) {
+          kept = true;
+          break;
+        }
+      }
+      if (!kept) included[row] = 0;
     }
     // A row the figure has no value for on a brushed axis is not in range.
     for (let row = rows; row < count; row++) included[row] = 0;

package/src/parallel/core/parallelOrder.ts

@@ -0,0 +1,73 @@
+/**
+ * Which order the axes stand in, when the reader is the one deciding.
+ *
+ * A parallel-coordinates figure only shows a relationship between two columns
+ * that stand next to each other, so the order is not decoration: moving an
+ * axis is how a reader asks a different question of the same data. The
+ * arithmetic of the move is here, away from the pointer that starts it, so
+ * that dragging a name and pressing an arrow key are the same operation.
+ */
+
+import type { ParallelAxisLayout } from './parallelAxes.ts';
+
+/**
+ * The same ids with one of them moved.
+ * @param ids - The axes, from left to right.
+ * @param from - Which one is moving.
+ * @param to - The place it lands in, counted in the list it left.
+ * @returns The new order. The list comes back unchanged when either place is
+ * outside it or when nothing moves, so a caller can report without comparing.
+ */
+export function parallelMoveAxis(
+  ids: readonly string[],
+  from: number,
+  to: number,
+): string[] {
+  const order = [...ids];
+  if (from < 0 || from >= order.length) return order;
+  if (to < 0 || to >= order.length || to === from) return order;
+  const [moved] = order.splice(from, 1);
+  if (moved === undefined) return [...ids];
+  order.splice(to, 0, moved);
+  return order;
+}
+
+/**
+ * Where an axis dragged to that position would land.
+ * @param x - Where the pointer is, in pixels from the left of the drawing area.
+ * @param layouts - The axes, from left to right.
+ * @returns The index of the axis whose place it would take, or `-1` when there
+ * is nowhere to land. Nearest axis rather than nearest gap: a reader dragging
+ * a name over its neighbour means the two to swap, and the neighbour's own
+ * name is the thing they are aiming at.
+ */
+export function parallelDropIndex(
+  x: number,
+  layouts: readonly ParallelAxisLayout[],
+): number {
+  let nearest = -1;
+  let nearestDistance = Number.POSITIVE_INFINITY;
+  for (let index = 0; index < layouts.length; index++) {
+    const layout = layouts[index];
+    if (layout === undefined) continue;
+    const distance = Math.abs(x - layout.x);
+    if (distance < nearestDistance) {
+      nearestDistance = distance;
+      nearest = index;
+    }
+  }
+  return nearest;
+}
+
+/**
+ * The ids of the axes, from left to right.
+ * @param layouts - The axes, already placed.
+ * @returns Their ids, which is what an order is reported as.
+ */
+export function parallelAxisOrder(
+  layouts: readonly ParallelAxisLayout[],
+): string[] {
+  const ids: string[] = [];
+  for (const layout of layouts) ids.push(layout.id);
+  return ids;
+}

package/src/parallel/core/parallelPaint.ts

@@ -149,8 +149,10 @@ export function paintParallelLines(
     if (steps !== null) {
       const step = steps[row] as number;
       if (step !== previousStep) {
-        const color = palette[step];
-        if (color !== undefined) context.strokeStyle = color;
+        // A step past the end of the ramp is a quantity nobody knows for this
+        // row; it is drawn in the neutral ink rather than in the ramp's first
+        // colour, which means the smallest value in the set.
+        context.strokeStyle = palette[step] ?? line;
         previousStep = step;
       }
     }
@@ -201,6 +203,10 @@ export function paintParallelHighlights(
 
 /**
  * Add one row's line to the path being built.
+ *
+ * The line is one polyline per unbroken run of known values, so a row with a
+ * gap in the middle is drawn as two, and nothing is painted over an axis the
+ * row has no value on.
  * @param context - A context already scaled and moved to the drawing area.
  * @param row - The row to trace.
  * @param layouts - The axes, from left to right.
@@ -218,9 +224,14 @@ export function traceParallelRow(
     const column = values[index];
     if (layout === undefined || column === undefined) continue;
     const y = parallelPixelAt(layout.pixels, column[row] as number);
-    // A row whose value on this axis is not known yet has no point to draw:
-    // the line skips that axis rather than collapsing onto one of its ends.
-    if (!Number.isFinite(y)) continue;
+    // A row whose value on this axis is not known yet has no point to draw,
+    // and the line breaks rather than bridging the axis: a segment drawn
+    // across it reads as a value the row does not hold, and the hit test,
+    // which has no endpoint there, cannot pick it back.
+    if (!Number.isFinite(y)) {
+      started = false;
+      continue;
+    }
     if (started) {
       context.lineTo(layout.x, y);
     } else {

package/src/parallel/core/parallelPalette.ts

@@ -20,6 +20,15 @@ import type { ParallelColorBy } from './parallelTypes.ts';
 /** How many steps the ramp is quantised into; there is one more colour than steps. */
 export const PARALLEL_PALETTE_STEPS = 120;
 
+/**
+ * The step a row whose colouring quantity is unknown takes.
+ *
+ * Past the end of the ramp on purpose: no colour indexes it, so the painter
+ * leaves such a row in the neutral ink rather than claiming for it the ink of
+ * the smallest value in the set.
+ */
+export const PARALLEL_PALETTE_UNKNOWN = PARALLEL_PALETTE_STEPS + 1;
+
 /**
  * The ramp, sampled into the steps a line's colour is looked up by.
  * @param scale - The ramp, as the registry hands it over or as a plain list of colours. Defaults to viridis.
@@ -39,13 +48,16 @@ export function parallelPalette(
  * loop reads an integer instead of placing a value on a ramp.
  * @param color - The quantity the lines are coloured by.
  * @param count - How many rows there are.
- * @returns One step per row, from `0` to {@link PARALLEL_PALETTE_STEPS}.
+ * @returns One step per row, from `0` to {@link PARALLEL_PALETTE_STEPS}, or
+ * {@link PARALLEL_PALETTE_UNKNOWN} for a row whose value is not a number.
  */
 export function parallelColorSteps(
   color: ParallelColorBy,
   count: number,
 ): Uint8Array {
   const steps = new Uint8Array(count);
+  // A row the column does not reach is as unknown as one holding no number.
+  steps.fill(PARALLEL_PALETTE_UNKNOWN);
   const extent = parallelExtent(color.values, count);
   const min = color.min ?? extent.min;
   const max = color.max ?? extent.max;
@@ -54,6 +66,7 @@ export function parallelColorSteps(
   const rows = Math.min(count, color.values.length);
   for (let row = 0; row < rows; row++) {
     const value = color.values[row] as number;
+    if (!Number.isFinite(value)) continue;
     steps[row] = logarithmic
       ? Math.round(
           positionInRange(value, min, max, { logarithmic: true }) *