react-cheminfo 0.22.0 → 0.24.0

package/lib/scatter/core/pointShape.js

@@ -0,0 +1,70 @@
+import { chartRoundPixel } from "../../chart/core/chartScale.js";
+/**
+ * The outline of a mark drawn as a filled polygon — a sample shaped by a
+ * second grouping, or a marker drawn in one of those shapes — as SVG path data.
+ *
+ * Every shape covers the area of the disc it stands in for. The eye weighs a
+ * mark by its ink, so a square drawn in the disc's own box would make its
+ * group read as the heavier one — which is a claim about the data that nothing
+ * in the data supports.
+ * @param shape - The shape.
+ * @param x - Horizontal centre, in pixels.
+ * @param y - Vertical centre, in pixels.
+ * @param radius - Radius of the disc the shape stands in for, in pixels.
+ * @returns The path data, or `null` for a disc, which is drawn as a circle,
+ * and for every mark that is not a filled polygon.
+ */
+export function pointShapePath(shape, x, y, radius) {
+    if (shape === 'square') {
+        const half = SQUARE_HALF * radius;
+        return polygon([
+            [x - half, y - half],
+            [x + half, y - half],
+            [x + half, y + half],
+            [x - half, y + half],
+        ]);
+    }
+    if (shape === 'diamond') {
+        const reach = DIAMOND_REACH * radius;
+        return polygon([
+            [x, y - reach],
+            [x + reach, y],
+            [x, y + reach],
+            [x - reach, y],
+        ]);
+    }
+    if (shape === 'triangle' || shape === 'triangle-down') {
+        // The centroid sits on the point, so the triangle is balanced on the
+        // sample rather than hanging from it.
+        const tip = TRIANGLE_TIP * radius;
+        const half = TRIANGLE_HALF_BASE * radius;
+        const base = (TRIANGLE_TIP / 2) * radius;
+        const flip = shape === 'triangle' ? 1 : -1;
+        return polygon([
+            [x, y - flip * tip],
+            [x + half, y + flip * base],
+            [x - half, y + flip * base],
+        ]);
+    }
+    return null;
+}
+function polygon(corners) {
+    let path = '';
+    for (const [x, y] of corners) {
+        path += `${path === '' ? 'M' : 'L'}${chartRoundPixel(x)} ${chartRoundPixel(y)}`;
+    }
+    return `${path}Z`;
+}
+/** Half the side of a square as large as a disc of radius one: √π / 2. */
+const SQUARE_HALF = Math.sqrt(Math.PI) / 2;
+/** How far a diamond as large as that disc reaches from its centre: √(π / 2). */
+const DIAMOND_REACH = Math.sqrt(Math.PI / 2);
+/**
+ * The side of an equilateral triangle as large as that disc is √(4π / √3). Its
+ * tip stands side / √3 from the centroid, and its base half as far on the other
+ * side.
+ */
+const TRIANGLE_SIDE = Math.sqrt((4 * Math.PI) / Math.sqrt(3));
+const TRIANGLE_TIP = TRIANGLE_SIDE / Math.sqrt(3);
+const TRIANGLE_HALF_BASE = TRIANGLE_SIDE / 2;
+//# sourceMappingURL=pointShape.js.map

package/lib/scatter/core/pointShape.js.map

@@ -0,0 +1 @@
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package/lib/scatter/ui/ScatterPlot.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"ScatterPlot.d.ts","sourceRoot":"","sources":["../../../src/scatter/ui/ScatterPlot.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAiC,YAAY,EAAE,MAAM,OAAO,CAAC;AAezE,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAK9D;;;;;;;;;;;GAWG;AACH,wBAAgB,WAAW,CAAC,KAAK,EAAE,gBAAgB,GAAG,YAAY,CAoIjE"}

package/lib/scatter/ui/ScatterPlot.js

@@ -23,7 +23,8 @@ import { useScatterLabels } from "./useScatterLabels.js";
  */
 export function ScatterPlot(props) {
     const { x, y, width, height, xAxis, yAxis, groupOf, groups } = props;
-    const { mutedGroups, ellipse = null, ellipseMinimumPoints } = props;
+    const { mutedGroups, shapeOf, shapes } = props;
+    const { ellipse = null, ellipseMinimumPoints } = props;
     const { ellipseFillOpacity, showGroupMeans, markers } = props;
     const { pointRadius = 3.5, outlinedFrom, pointLabels } = props;
     const { showGroupLabels = false, selected, defaultSelected } = props;
@@ -78,6 +79,6 @@ export function ScatterPlot(props) {
         }
         onPointDoubleClick(opened);
     }
-    return (_jsx(ChartFrame, { width: width, height: height, x: frame.xAxis, y: frame.yAxis, geometry: geometry, busy: interaction.lasso.drawing, overlay: overlay, className: className, testId: testId, label: label ?? scatterPlotLabel(xAxis, yAxis, points.x.length), children: () => (_jsxs(_Fragment, { children: [ellipse === null || groupOf === undefined ? null : (_jsx(ScatterEllipseLayer, { x: x, y: y, groupOf: groupOf, colors: ink.colors, opacities: ink.opacities, scaleX: toX, scaleY: toY, size: ellipse, minimumPoints: ellipseMinimumPoints, fillOpacity: ellipseFillOpacity })), _jsx(ScatterPointLayer, { points: points, groupOf: groupOf, colors: ink.colors, opacities: ink.opacities, radius: pointRadius, outlinedFrom: outlinedFrom }), _jsx(ScatterMarkLayer, { points: points, selected: interaction.selection.mask, hovered: interaction.hover.hovered, focused: interaction.keyboard.cursor, radius: pointRadius, groupOf: groupOf, colors: ink.colors, showGroupMeans: showGroupMeans, marks: scatterPixelMarks(markers, toX, toY) }), _jsx(ScatterOverlayLayers, { labels: labels, radius: pointRadius, lassoPath: interaction.lasso.pathData }), _jsx("rect", { ...rect, ref: surface, fill: "transparent", tabIndex: 0, onKeyDown: interaction.keyboard.onKeyDown, onDoubleClick: handleDoubleClick, ...interaction.surface })] })) }));
+    return (_jsx(ChartFrame, { width: width, height: height, x: frame.xAxis, y: frame.yAxis, geometry: geometry, busy: interaction.lasso.drawing, overlay: overlay, className: className, testId: testId, label: label ?? scatterPlotLabel(xAxis, yAxis, points.x.length), children: () => (_jsxs(_Fragment, { children: [ellipse === null || groupOf === undefined ? null : (_jsx(ScatterEllipseLayer, { x: x, y: y, groupOf: groupOf, colors: ink.colors, opacities: ink.opacities, scaleX: toX, scaleY: toY, size: ellipse, minimumPoints: ellipseMinimumPoints, fillOpacity: ellipseFillOpacity })), _jsx(ScatterPointLayer, { points: points, groupOf: groupOf, colors: ink.colors, opacities: ink.opacities, shapeOf: shapeOf, shapes: shapes, radius: pointRadius, outlinedFrom: outlinedFrom }), _jsx(ScatterMarkLayer, { points: points, selected: interaction.selection.mask, hovered: interaction.hover.hovered, focused: interaction.keyboard.cursor, radius: pointRadius, groupOf: groupOf, colors: ink.colors, showGroupMeans: showGroupMeans, marks: scatterPixelMarks(markers, toX, toY) }), _jsx(ScatterOverlayLayers, { labels: labels, radius: pointRadius, lassoPath: interaction.lasso.pathData }), _jsx("rect", { ...rect, ref: surface, fill: "transparent", tabIndex: 0, onKeyDown: interaction.keyboard.onKeyDown, onDoubleClick: handleDoubleClick, ...interaction.surface })] })) }));
 }
 //# sourceMappingURL=ScatterPlot.js.map

package/lib/scatter/ui/ScatterPlot.js.map

@@ -1 +1 @@
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+{"version":3,"file":"ScatterPlot.js","sourceRoot":"","sources":["../../../src/scatter/ui/ScatterPlot.tsx"],"names":[],"mappings":";AACA,OAAO,EAAE,OAAO,EAAE,MAAM,OAAO,CAAC;AAEhC,OAAO,EAAE,UAAU,EAAE,MAAM,8BAA+B,CAAC;AAE3D,OAAO,EAAE,mBAAmB,EAAE,MAAM,0BAA2B,CAAC;AAChE,OAAO,EAAE,gBAAgB,EAAE,MAAM,uBAAwB,CAAC;AAC1D,OAAO,EAAE,oBAAoB,EAAE,MAAM,2BAA4B,CAAC;AAClE,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAyB,CAAC;AAC5D,OAAO,EACL,mBAAmB,EACnB,eAAe,EACf,iBAAiB,EACjB,gBAAgB,GACjB,MAAM,uBAAuB,CAAC;AAE/B,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AACvD,OAAO,EAAE,qBAAqB,EAAE,MAAM,4BAA4B,CAAC;AACnE,OAAO,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAEzD;;;;;;;;;;;GAWG;AACH,MAAM,UAAU,WAAW,CAAC,KAAuB;IACjD,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,KAAK,CAAC;IACrE,MAAM,EAAE,WAAW,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,KAAK,CAAC;IAC/C,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,oBAAoB,EAAE,GAAG,KAAK,CAAC;IACvD,MAAM,EAAE,kBAAkB,EAAE,cAAc,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IAC9D,MAAM,EAAE,WAAW,GAAG,GAAG,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC/D,MAAM,EAAE,eAAe,GAAG,KAAK,EAAE,QAAQ,EAAE,eAAe,EAAE,GAAG,KAAK,CAAC;IACrE,MAAM,EAAE,iBAAiB,EAAE,UAAU,EAAE,aAAa,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC5E,MAAM,EAAE,kBAAkB,EAAE,aAAa,EAAE,UAAU,EAAE,QAAQ,EAAE,GAAG,KAAK,CAAC;IAC1E,MAAM,EAAE,gBAAgB,EAAE,SAAS,EAAE,cAAc,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IACvE,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,MAAM,EAAE,GAAG,KAAK,CAAC;IAE3C,MAAM,KAAK,GAAG,eAAe,CAAC;QAC5B,CAAC;QACD,CAAC;QACD,KAAK;QACL,MAAM;QACN,KAAK;QACL,KAAK;QACL,QAAQ;QACR,gBAAgB;QAChB,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IACH,MAAM,EAAE,MAAM,EAAE,IAAI,EAAE,GAAG,EAAE,GAAG,EAAE,MAAM,EAAE,QAAQ,EAAE,GAAG,KAAK,CAAC;IAC3D,MAAM,EAAE,GAAG,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC;IACtC,MAAM,GAAG,GAAG,OAAO,CACjB,GAAG,EAAE,CAAC,eAAe,CAAC,MAAM,EAAE,WAAW,CAAC,EAC1C,CAAC,MAAM,EAAE,WAAW,CAAC,CACtB,CAAC;IACF,MAAM,MAAM,GAAG,gBAAgB,CAAC,MAAM,EAAE;QACtC,WAAW;QACX,eAAe;QACf,MAAM;QACN,OAAO;QACP,MAAM,EAAE,GAAG,CAAC,MAAM;QAClB,MAAM,EAAE,WAAW;QACnB,MAAM,EAAE,IAAI;KACb,CAAC,CAAC;IACH,MAAM,WAAW,GAAG,qBAAqB,CAAC;QACxC,MAAM;QACN,OAAO,EAAE,IAAI,CAAC,CAAC;QACf,OAAO,EAAE,IAAI,CAAC,CAAC;QACf,QAAQ;QACR,eAAe;QACf,iBAAiB;QACjB,UAAU;QACV,UAAU;QACV,QAAQ,EAAE,MAAM;QAChB,WAAW,EAAE,WAAW,GAAG,mBAAmB;QAC9C,aAAa;QACb,WAAW;QACX,aAAa;KACd,CAAC,CAAC;IAEH,SAAS,iBAAiB,CAAC,KAAsC;QAC/D,MAAM,MAAM,GAAG,WAAW,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC;QACzC,IAAI,MAAM,KAAK,IAAI,IAAI,kBAAkB,KAAK,SAAS,EAAE,CAAC;YACxD,KAAK,EAAE,CAAC;YACR,OAAO;QACT,CAAC;QACD,kBAAkB,CAAC,MAAM,CAAC,CAAC;IAC7B,CAAC;IAED,OAAO,CACL,KAAC,UAAU,IACT,KAAK,EAAE,KAAK,EACZ,MAAM,EAAE,MAAM,EACd,CAAC,EAAE,KAAK,CAAC,KAAK,EACd,CAAC,EAAE,KAAK,CAAC,KAAK,EACd,QAAQ,EAAE,QAAQ,EAClB,IAAI,EAAE,WAAW,CAAC,KAAK,CAAC,OAAO,EAC/B,OAAO,EAAE,OAAO,EAChB,SAAS,EAAE,SAAS,EACpB,MAAM,EAAE,MAAM,EACd,KAAK,EAAE,KAAK,IAAI,gBAAgB,CAAC,KAAK,EAAE,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,YAE9D,GAAG,EAAE,CAAC,CACL,8BACG,OAAO,KAAK,IAAI,IAAI,OAAO,KAAK,SAAS,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAClD,KAAC,mBAAmB,IAClB,CAAC,EAAE,CAAC,EACJ,CAAC,EAAE,CAAC,EACJ,OAAO,EAAE,OAAO,EAChB,MAAM,EAAE,GAAG,CAAC,MAAM,EAClB,SAAS,EAAE,GAAG,CAAC,SAAS,EACxB,MAAM,EAAE,GAAG,EACX,MAAM,EAAE,GAAG,EACX,IAAI,EAAE,OAAO,EACb,aAAa,EAAE,oBAAoB,EACnC,WAAW,EAAE,kBAAkB,GAC/B,CACH,EACD,KAAC,iBAAiB,IAChB,MAAM,EAAE,MAAM,EACd,OAAO,EAAE,OAAO,EAChB,MAAM,EAAE,GAAG,CAAC,MAAM,EAClB,SAAS,EAAE,GAAG,CAAC,SAAS,EACxB,OAAO,EAAE,OAAO,EAChB,MAAM,EAAE,MAAM,EACd,MAAM,EAAE,WAAW,EACnB,YAAY,EAAE,YAAY,GAC1B,EACF,KAAC,gBAAgB,IACf,MAAM,EAAE,MAAM,EACd,QAAQ,EAAE,WAAW,CAAC,SAAS,CAAC,IAAI,EACpC,OAAO,EAAE,WAAW,CAAC,KAAK,CAAC,OAAO,EAClC,OAAO,EAAE,WAAW,CAAC,QAAQ,CAAC,MAAM,EACpC,MAAM,EAAE,WAAW,EACnB,OAAO,EAAE,OAAO,EAChB,MAAM,EAAE,GAAG,CAAC,MAAM,EAClB,cAAc,EAAE,cAAc,EAC9B,KAAK,EAAE,iBAAiB,CAAC,OAAO,EAAE,GAAG,EAAE,GAAG,CAAC,GAC3C,EACF,KAAC,oBAAoB,IACnB,MAAM,EAAE,MAAM,EACd,MAAM,EAAE,WAAW,EACnB,SAAS,EAAE,WAAW,CAAC,KAAK,CAAC,QAAQ,GACrC,EACF,kBACM,IAAI,EACR,GAAG,EAAE,OAAO,EACZ,IAAI,EAAC,aAAa,EAClB,QAAQ,EAAE,CAAC,EACX,SAAS,EAAE,WAAW,CAAC,QAAQ,CAAC,SAAS,EACzC,aAAa,EAAE,iBAAiB,KAC5B,WAAW,CAAC,OAAO,GACvB,IACD,CACJ,GACU,CACd,CAAC;AACJ,CAAC"}

package/lib/scatter/ui/ScatterPointLayer.d.ts

@@ -1,4 +1,5 @@
 import type { ReactElement } from 'react';
+import type { OverlaySampleShape } from '../../overlay/core/overlayMarks.ts';
 import type { ScreenPoints } from '../core/screenPoints.ts';
 /** What {@link ScatterPointLayer} draws. */
 export interface ScatterPointLayerProps {
@@ -26,6 +27,17 @@ export interface ScatterPointLayerProps {
      * @default undefined — every group is drawn at full strength
      */
     opacities?: readonly number[];
+    /**
+     * Which shape each point takes, as an index into `shapes`. An entry of `-1`,
+     * or one outside the range, is a disc.
+     * @default undefined — every point is a disc
+     */
+    shapeOf?: ArrayLike<number>;
+    /**
+     * The shapes, in the order `shapeOf` names them.
+     * @default undefined
+     */
+    shapes?: readonly OverlaySampleShape[];
     /**
      * Colour of a point belonging to no group. It has to be the one ink on the
      * plot that names nothing, or a reader counts it as one more group.
@@ -71,7 +83,8 @@ export interface ScatterPointLayerProps {
  *
  * A hollow dot is the same dot at the same radius with its colour moved from
  * the fill to the stroke, so the two read as one kind of thing seen at two
- * levels of confidence rather than as two unrelated marks.
+ * levels of confidence rather than as two unrelated marks. A shaped point
+ * follows the same rule, and covers the area of the disc it stands in for.
  * @param props - See {@link ScatterPointLayerProps}.
  * @returns The cloud.
  */

package/lib/scatter/ui/ScatterPointLayer.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"ScatterPointLayer.d.ts","sourceRoot":"","sources":["../../../src/scatter/ui/ScatterPointLayer.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,OAAO,CAAC;AAK1C,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,yBAAyB,CAAC;AAE5D,4CAA4C;AAC5C,MAAM,WAAW,sBAAsB;IACrC;;;;OAIG;IACH,MAAM,EAAE,YAAY,CAAC;IACrB;;;;OAIG;IACH,OAAO,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC5B;;;OAGG;IACH,MAAM,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IAC3B;;;;;OAKG;IACH,SAAS,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IAC9B;;;;OAIG;IACH,aAAa,CAAC,EAAE,MAAM,CAAC;IACvB;;;OAGG;IACH,MAAM,CAAC,EAAE,MAAM,CAAC;IAChB;;;;OAIG;IACH,KAAK,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC1B;;;;OAIG;IACH,KAAK,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC1B;;;;;;;;OAQG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;CACvB;AAED;;;;;;;;;;;;;;GAcG;AACH,eAAO,MAAM,iBAAiB,8CACrB,sBAAsB,KAC5B,YAAY,CA+Cb,CAAC"}
+{"version":3,"file":"ScatterPointLayer.d.ts","sourceRoot":"","sources":["../../../src/scatter/ui/ScatterPointLayer.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,OAAO,CAAC;AAK1C,OAAO,KAAK,EAAE,kBAAkB,EAAE,MAAM,oCAAoC,CAAC;AAE7E,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,yBAAyB,CAAC;AAE5D,4CAA4C;AAC5C,MAAM,WAAW,sBAAsB;IACrC;;;;OAIG;IACH,MAAM,EAAE,YAAY,CAAC;IACrB;;;;OAIG;IACH,OAAO,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC5B;;;OAGG;IACH,MAAM,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IAC3B;;;;;OAKG;IACH,SAAS,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IAC9B;;;;OAIG;IACH,OAAO,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC5B;;;OAGG;IACH,MAAM,CAAC,EAAE,SAAS,kBAAkB,EAAE,CAAC;IACvC;;;;OAIG;IACH,aAAa,CAAC,EAAE,MAAM,CAAC;IACvB;;;OAGG;IACH,MAAM,CAAC,EAAE,MAAM,CAAC;IAChB;;;;OAIG;IACH,KAAK,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC1B;;;;OAIG;IACH,KAAK,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC1B;;;;;;;;OAQG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;CACvB;AAED;;;;;;;;;;;;;;;GAeG;AACH,eAAO,MAAM,iBAAiB,8CACrB,sBAAsB,KAC5B,YAAY,CA6Db,CAAC"}

package/lib/scatter/ui/ScatterPointLayer.js

@@ -2,6 +2,7 @@ import { jsx as _jsx } from "react/jsx-runtime";
 import { memo } from 'react';
 import { chartGroupIndex } from "../../chart/core/chartGroups.js";
 import { chartRoundPixel } from "../../chart/core/chartScale.js";
+import { pointShapePath } from "../core/pointShape.js";
 /**
  * Every sample as one dot, and nothing else.
  *
@@ -13,18 +14,20 @@ import { chartRoundPixel } from "../../chart/core/chartScale.js";
  *
  * A hollow dot is the same dot at the same radius with its colour moved from
  * the fill to the stroke, so the two read as one kind of thing seen at two
- * levels of confidence rather than as two unrelated marks.
+ * levels of confidence rather than as two unrelated marks. A shaped point
+ * follows the same rule, and covers the area of the disc it stands in for.
  * @param props - See {@link ScatterPointLayerProps}.
  * @returns The cloud.
  */
 export const ScatterPointLayer = memo(function ScatterPointLayer(props) {
-    const { points, groupOf, colors, opacities, fallbackColor = 'var(--text-faint)', radius = 3.5, radii, order, outlinedFrom, } = props;
+    const { points, groupOf, colors, opacities, shapeOf, shapes, fallbackColor = 'var(--text-faint)', radius = 3.5, radii, order, outlinedFrom, } = props;
     const xs = points.x;
     const ys = points.y;
     const count = Math.min(xs.length, ys.length);
     const steps = order === undefined ? count : Math.min(count, order.length);
     const hollowFrom = outlineStart(outlinedFrom, count);
     const groups = colors?.length ?? 0;
+    const shapeCount = shapes?.length ?? 0;
     const ink = groupInk(colors, opacities, fallbackColor);
     const dots = [];
     for (let step = 0; step < steps; step++) {
@@ -39,7 +42,16 @@ export const ScatterPointLayer = memo(function ScatterPointLayer(props) {
         const color = ink.colors[slot] ?? fallbackColor;
         const hollow = index >= hollowFrom;
         const size = radii?.[index];
-        dots.push(_jsx("circle", { cx: chartRoundPixel(x), cy: chartRoundPixel(y), r: size === undefined ? radius : chartRoundPixel(size), fill: hollow ? 'none' : color, stroke: hollow ? color : undefined, strokeWidth: hollow ? OUTLINE_WIDTH : undefined, opacity: ink.opacities[slot] }, index));
+        const reach = size === undefined ? radius : chartRoundPixel(size);
+        const shape = shapes?.[chartGroupIndex(shapeOf, index, shapeCount)];
+        const outline = shape === undefined ? null : pointShapePath(shape, x, y, reach);
+        const paint = {
+            fill: hollow ? 'none' : color,
+            stroke: hollow ? color : undefined,
+            strokeWidth: hollow ? OUTLINE_WIDTH : undefined,
+            opacity: ink.opacities[slot],
+        };
+        dots.push(outline === null ? (_jsx("circle", { cx: chartRoundPixel(x), cy: chartRoundPixel(y), r: reach, ...paint }, index)) : (_jsx("path", { d: outline, ...paint }, index)));
     }
     return _jsx("g", { "data-layer": "points", children: dots });
 });

package/lib/scatter/ui/ScatterPointLayer.js.map

@@ -1 +1 @@
-{"version":3,"file":"ScatterPointLayer.js","sourceRoot":"","sources":["../../../src/scatter/ui/ScatterPointLayer.tsx"],"names":[],"mappings":";AACA,OAAO,EAAE,IAAI,EAAE,MAAM,OAAO,CAAC;AAE7B,OAAO,EAAE,eAAe,EAAE,MAAM,iCAAiC,CAAC;AAClE,OAAO,EAAE,eAAe,EAAE,MAAM,gCAAgC,CAAC;AAgEjE;;;;;;;;;;;;;;GAcG;AACH,MAAM,CAAC,MAAM,iBAAiB,GAAG,IAAI,CAAC,SAAS,iBAAiB,CAC9D,KAA6B;IAE7B,MAAM,EACJ,MAAM,EACN,OAAO,EACP,MAAM,EACN,SAAS,EACT,aAAa,GAAG,mBAAmB,EACnC,MAAM,GAAG,GAAG,EACZ,KAAK,EACL,KAAK,EACL,YAAY,GACb,GAAG,KAAK,CAAC;IAEV,MAAM,EAAE,GAAG,MAAM,CAAC,CAAC,CAAC;IACpB,MAAM,EAAE,GAAG,MAAM,CAAC,CAAC,CAAC;IACpB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,CAAC;IAC7C,MAAM,KAAK,GAAG,KAAK,KAAK,SAAS,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,KAAK,CAAC,MAAM,CAAC,CAAC;IAC1E,MAAM,UAAU,GAAG,YAAY,CAAC,YAAY,EAAE,KAAK,CAAC,CAAC;IACrD,MAAM,MAAM,GAAG,MAAM,EAAE,MAAM,IAAI,CAAC,CAAC;IACnC,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,SAAS,EAAE,aAAa,CAAC,CAAC;IAEvD,MAAM,IAAI,GAAmB,EAAE,CAAC;IAChC,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,KAAK,EAAE,IAAI,EAAE,EAAE,CAAC;QACxC,MAAM,KAAK,GAAG,KAAK,KAAK,SAAS,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAE,KAAK,CAAC,IAAI,CAAY,CAAC;QACnE,MAAM,CAAC,GAAG,EAAE,CAAC,KAAK,CAAC,CAAC;QACpB,MAAM,CAAC,GAAG,EAAE,CAAC,KAAK,CAAC,CAAC;QACpB,IAAI,CAAC,KAAK,SAAS,IAAI,CAAC,KAAK,SAAS;YAAE,SAAS;QACjD,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,CAAC;YAAE,SAAS;QACzD,MAAM,IAAI,GAAG,eAAe,CAAC,OAAO,EAAE,KAAK,EAAE,MAAM,CAAC,GAAG,CAAC,CAAC;QACzD,MAAM,KAAK,GAAG,GAAG,CAAC,MAAM,CAAC,IAAI,CAAC,IAAI,aAAa,CAAC;QAChD,MAAM,MAAM,GAAG,KAAK,IAAI,UAAU,CAAC;QACnC,MAAM,IAAI,GAAG,KAAK,EAAE,CAAC,KAAK,CAAC,CAAC;QAC5B,IAAI,CAAC,IAAI,CACP,iBAEE,EAAE,EAAE,eAAe,CAAC,CAAC,CAAC,EACtB,EAAE,EAAE,eAAe,CAAC,CAAC,CAAC,EACtB,CAAC,EAAE,IAAI,KAAK,SAAS,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,eAAe,CAAC,IAAI,CAAC,EACtD,IAAI,EAAE,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,KAAK,EAC7B,MAAM,EAAE,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,SAAS,EAClC,WAAW,EAAE,MAAM,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,SAAS,EAC/C,OAAO,EAAE,GAAG,CAAC,SAAS,CAAC,IAAI,CAAC,IAPvB,KAAK,CAQV,CACH,CAAC;IACJ,CAAC;IAED,OAAO,0BAAc,QAAQ,YAAE,IAAI,GAAK,CAAC;AAC3C,CAAC,CAAC,CAAC;AAEH;;;;;GAKG;AACH,SAAS,YAAY,CAAC,YAAgC,EAAE,KAAa;IACnE,IAAI,YAAY,KAAK,SAAS,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,YAAY,CAAC,EAAE,CAAC;QACjE,OAAO,KAAK,CAAC;IACf,CAAC;IACD,OAAO,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,IAAI,CAAC,KAAK,CAAC,YAAY,CAAC,CAAC,CAAC;AAC/C,CAAC;AAED;;;;;;;;;;;GAWG;AACH,SAAS,QAAQ,CACf,MAAqC,EACrC,SAAwC,EACxC,aAAqB;IAErB,MAAM,MAAM,GAAG,MAAM,EAAE,MAAM,IAAI,CAAC,CAAC;IACnC,MAAM,IAAI,GAAa,CAAC,aAAa,CAAC,CAAC;IACvC,MAAM,MAAM,GAA8B,CAAC,SAAS,CAAC,CAAC;IACtD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAC5C,IAAI,CAAC,IAAI,CAAC,MAAM,EAAE,CAAC,KAAK,CAAC,IAAI,aAAa,CAAC,CAAC;QAC5C,MAAM,KAAK,GAAG,SAAS,EAAE,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACtC,MAAM,CAAC,IAAI,CAAC,KAAK,KAAK,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;IAC/C,CAAC;IACD,OAAO,EAAE,MAAM,EAAE,IAAI,EAAE,SAAS,EAAE,MAAM,EAAE,CAAC;AAC7C,CAAC;AAED;;;;GAIG;AACH,MAAM,aAAa,GAAG,GAAG,CAAC"}
+{"version":3,"file":"ScatterPointLayer.js","sourceRoot":"","sources":["../../../src/scatter/ui/ScatterPointLayer.tsx"],"names":[],"mappings":";AACA,OAAO,EAAE,IAAI,EAAE,MAAM,OAAO,CAAC;AAE7B,OAAO,EAAE,eAAe,EAAE,MAAM,iCAAiC,CAAC;AAClE,OAAO,EAAE,eAAe,EAAE,MAAM,gCAAgC,CAAC;AAEjE,OAAO,EAAE,cAAc,EAAE,MAAM,uBAAuB,CAAC;AA2EvD;;;;;;;;;;;;;;;GAeG;AACH,MAAM,CAAC,MAAM,iBAAiB,GAAG,IAAI,CAAC,SAAS,iBAAiB,CAC9D,KAA6B;IAE7B,MAAM,EACJ,MAAM,EACN,OAAO,EACP,MAAM,EACN,SAAS,EACT,OAAO,EACP,MAAM,EACN,aAAa,GAAG,mBAAmB,EACnC,MAAM,GAAG,GAAG,EACZ,KAAK,EACL,KAAK,EACL,YAAY,GACb,GAAG,KAAK,CAAC;IAEV,MAAM,EAAE,GAAG,MAAM,CAAC,CAAC,CAAC;IACpB,MAAM,EAAE,GAAG,MAAM,CAAC,CAAC,CAAC;IACpB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,CAAC;IAC7C,MAAM,KAAK,GAAG,KAAK,KAAK,SAAS,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,KAAK,CAAC,MAAM,CAAC,CAAC;IAC1E,MAAM,UAAU,GAAG,YAAY,CAAC,YAAY,EAAE,KAAK,CAAC,CAAC;IACrD,MAAM,MAAM,GAAG,MAAM,EAAE,MAAM,IAAI,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,MAAM,EAAE,MAAM,IAAI,CAAC,CAAC;IACvC,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,SAAS,EAAE,aAAa,CAAC,CAAC;IAEvD,MAAM,IAAI,GAAmB,EAAE,CAAC;IAChC,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,KAAK,EAAE,IAAI,EAAE,EAAE,CAAC;QACxC,MAAM,KAAK,GAAG,KAAK,KAAK,SAAS,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAE,KAAK,CAAC,IAAI,CAAY,CAAC;QACnE,MAAM,CAAC,GAAG,EAAE,CAAC,KAAK,CAAC,CAAC;QACpB,MAAM,CAAC,GAAG,EAAE,CAAC,KAAK,CAAC,CAAC;QACpB,IAAI,CAAC,KAAK,SAAS,IAAI,CAAC,KAAK,SAAS;YAAE,SAAS;QACjD,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,CAAC;YAAE,SAAS;QACzD,MAAM,IAAI,GAAG,eAAe,CAAC,OAAO,EAAE,KAAK,EAAE,MAAM,CAAC,GAAG,CAAC,CAAC;QACzD,MAAM,KAAK,GAAG,GAAG,CAAC,MAAM,CAAC,IAAI,CAAC,IAAI,aAAa,CAAC;QAChD,MAAM,MAAM,GAAG,KAAK,IAAI,UAAU,CAAC;QACnC,MAAM,IAAI,GAAG,KAAK,EAAE,CAAC,KAAK,CAAC,CAAC;QAC5B,MAAM,KAAK,GAAG,IAAI,KAAK,SAAS,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,eAAe,CAAC,IAAI,CAAC,CAAC;QAClE,MAAM,KAAK,GAAG,MAAM,EAAE,CAAC,eAAe,CAAC,OAAO,EAAE,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC;QACpE,MAAM,OAAO,GACX,KAAK,KAAK,SAAS,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,cAAc,CAAC,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;QAClE,MAAM,KAAK,GAAG;YACZ,IAAI,EAAE,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,KAAK;YAC7B,MAAM,EAAE,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,SAAS;YAClC,WAAW,EAAE,MAAM,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,SAAS;YAC/C,OAAO,EAAE,GAAG,CAAC,SAAS,CAAC,IAAI,CAAC;SAC7B,CAAC;QACF,IAAI,CAAC,IAAI,CACP,OAAO,KAAK,IAAI,CAAC,CAAC,CAAC,CACjB,iBAEE,EAAE,EAAE,eAAe,CAAC,CAAC,CAAC,EACtB,EAAE,EAAE,eAAe,CAAC,CAAC,CAAC,EACtB,CAAC,EAAE,KAAK,KACJ,KAAK,IAJJ,KAAK,CAKV,CACH,CAAC,CAAC,CAAC,CACF,eAAkB,CAAC,EAAE,OAAO,KAAM,KAAK,IAA5B,KAAK,CAA2B,CAC5C,CACF,CAAC;IACJ,CAAC;IAED,OAAO,0BAAc,QAAQ,YAAE,IAAI,GAAK,CAAC;AAC3C,CAAC,CAAC,CAAC;AAEH;;;;;GAKG;AACH,SAAS,YAAY,CAAC,YAAgC,EAAE,KAAa;IACnE,IAAI,YAAY,KAAK,SAAS,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,YAAY,CAAC,EAAE,CAAC;QACjE,OAAO,KAAK,CAAC;IACf,CAAC;IACD,OAAO,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,IAAI,CAAC,KAAK,CAAC,YAAY,CAAC,CAAC,CAAC;AAC/C,CAAC;AAED;;;;;;;;;;;GAWG;AACH,SAAS,QAAQ,CACf,MAAqC,EACrC,SAAwC,EACxC,aAAqB;IAErB,MAAM,MAAM,GAAG,MAAM,EAAE,MAAM,IAAI,CAAC,CAAC;IACnC,MAAM,IAAI,GAAa,CAAC,aAAa,CAAC,CAAC;IACvC,MAAM,MAAM,GAA8B,CAAC,SAAS,CAAC,CAAC;IACtD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAC5C,IAAI,CAAC,IAAI,CAAC,MAAM,EAAE,CAAC,KAAK,CAAC,IAAI,aAAa,CAAC,CAAC;QAC5C,MAAM,KAAK,GAAG,SAAS,EAAE,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACtC,MAAM,CAAC,IAAI,CAAC,KAAK,KAAK,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;IAC/C,CAAC;IACD,OAAO,EAAE,MAAM,EAAE,IAAI,EAAE,SAAS,EAAE,MAAM,EAAE,CAAC;AAC7C,CAAC;AAED;;;;GAIG;AACH,MAAM,aAAa,GAAG,GAAG,CAAC"}

package/lib/scatter/ui/scatterFigureProps.d.ts

@@ -7,6 +7,7 @@
  * own props add only what its frame needs.
  */
 import type { ReactNode } from 'react';
+import type { OverlaySampleShape } from '../../overlay/core/overlayMarks.ts';
 import type { ScatterSelectionMode } from '../core/scatterSelection.ts';
 import type { SelectionChange } from './useScatterSelection.ts';
 /** One group of points on a scatter plot. */
@@ -55,6 +56,18 @@ export interface ScatterGroupProps {
      * @default undefined — every group is drawn in full
      */
     mutedGroups?: ReadonlySet<string>;
+    /**
+     * Which shape each point takes, as an index into `shapes`: a second
+     * grouping of the same points, drawn while colour keeps the first. A point
+     * with `-1`, `NaN`, or an index outside the range, is a disc.
+     * @default undefined — every point is a disc
+     */
+    shapeOf?: ArrayLike<number>;
+    /**
+     * The shapes, in the order `shapeOf` names them.
+     * @default undefined
+     */
+    shapes?: readonly OverlaySampleShape[];
     /**
      * Radius of a dot, in pixels. A cloud draws the dot at the middle of its box
      * at this size, one at the front larger and one at the back smaller.

package/lib/scatter/ui/scatterFigureProps.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"scatterFigureProps.d.ts","sourceRoot":"","sources":["../../../src/scatter/ui/scatterFigureProps.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAEvC,OAAO,KAAK,EAAE,oBAAoB,EAAE,MAAM,6BAA6B,CAAC;AAExE,OAAO,KAAK,EAAE,eAAe,EAAE,MAAM,0BAA0B,CAAC;AAEhE,6CAA6C;AAC7C,MAAM,WAAW,YAAY;IAC3B,uEAAuE;IACvE,EAAE,EAAE,MAAM,CAAC;IACX,gDAAgD;IAChD,KAAK,EAAE,MAAM,CAAC;IACd,oDAAoD;IACpD,KAAK,EAAE,MAAM,CAAC;CACf;AAED,2DAA2D;AAC3D,MAAM,WAAW,gBAAgB;IAC/B,8DAA8D;IAC9D,KAAK,EAAE,MAAM,CAAC;IACd,uEAAuE;IACvE,CAAC,EAAE,MAAM,CAAC;IACV,uDAAuD;IACvD,CAAC,EAAE,MAAM,CAAC;IACV;;;;;OAKG;IACH,OAAO,EAAE,MAAM,CAAC;IAChB,wCAAwC;IACxC,OAAO,EAAE,MAAM,CAAC;CACjB;AAED,uEAAuE;AACvE,MAAM,WAAW,iBAAiB;IAChC;;;;;OAKG;IACH,OAAO,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC5B;;;OAGG;IACH,MAAM,CAAC,EAAE,SAAS,YAAY,EAAE,CAAC;IACjC;;;OAGG;IACH,WAAW,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,CAAC;IAClC;;;;OAIG;IACH,WAAW,CAAC,EAAE,MAAM,CAAC;IACrB;;;;;;;;OAQG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;IACtB;;;;;;;;;OASG;IACH,WAAW,CAAC,EAAE,aAAa,CAAC,MAAM,GAAG,SAAS,CAAC,CAAC;IAChD;;;;;;OAMG;IACH,eAAe,CAAC,EAAE,OAAO,CAAC;CAC3B;AAED,2EAA2E;AAC3E,MAAM,WAAW,uBAAuB;IACtC;;;;;;OAMG;IACH,QAAQ,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IAC7B;;;OAGG;IACH,eAAe,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IACpC;;;;OAIG;IACH,iBAAiB,CAAC,EAAE,CAAC,MAAM,EAAE,eAAe,KAAK,IAAI,CAAC;IACtD;;;;OAIG;IACH,UAAU,CAAC,EAAE,oBAAoB,CAAC;IAClC;;;;OAIG;IACH,aAAa,CAAC,EAAE,CAAC,KAAK,EAAE,MAAM,KAAK,IAAI,CAAC;IACxC;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,KAAK,EAAE,MAAM,KAAK,IAAI,CAAC;IACtC;;;;;;;;;;;;OAYG;IACH,kBAAkB,CAAC,EAAE,CAAC,KAAK,EAAE,gBAAgB,KAAK,IAAI,CAAC;IACvD;;;;;;;;;OASG;IACH,aAAa,CAAC,EAAE,CAAC,OAAO,EAAE,OAAO,KAAK,IAAI,CAAC;IAC3C;;;;OAIG;IACH,cAAc,CAAC,EAAE,MAAM,CAAC;IACxB;;;;OAIG;IACH,OAAO,CAAC,EAAE,SAAS,CAAC;IACpB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,SAAS,CAAC,EAAE,MAAM,CAAC;IACnB;;;OAGG;IACH,MAAM,CAAC,EAAE,MAAM,CAAC;CACjB"}
+{"version":3,"file":"scatterFigureProps.d.ts","sourceRoot":"","sources":["../../../src/scatter/ui/scatterFigureProps.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAEvC,OAAO,KAAK,EAAE,kBAAkB,EAAE,MAAM,oCAAoC,CAAC;AAC7E,OAAO,KAAK,EAAE,oBAAoB,EAAE,MAAM,6BAA6B,CAAC;AAExE,OAAO,KAAK,EAAE,eAAe,EAAE,MAAM,0BAA0B,CAAC;AAEhE,6CAA6C;AAC7C,MAAM,WAAW,YAAY;IAC3B,uEAAuE;IACvE,EAAE,EAAE,MAAM,CAAC;IACX,gDAAgD;IAChD,KAAK,EAAE,MAAM,CAAC;IACd,oDAAoD;IACpD,KAAK,EAAE,MAAM,CAAC;CACf;AAED,2DAA2D;AAC3D,MAAM,WAAW,gBAAgB;IAC/B,8DAA8D;IAC9D,KAAK,EAAE,MAAM,CAAC;IACd,uEAAuE;IACvE,CAAC,EAAE,MAAM,CAAC;IACV,uDAAuD;IACvD,CAAC,EAAE,MAAM,CAAC;IACV;;;;;OAKG;IACH,OAAO,EAAE,MAAM,CAAC;IAChB,wCAAwC;IACxC,OAAO,EAAE,MAAM,CAAC;CACjB;AAED,uEAAuE;AACvE,MAAM,WAAW,iBAAiB;IAChC;;;;;OAKG;IACH,OAAO,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC5B;;;OAGG;IACH,MAAM,CAAC,EAAE,SAAS,YAAY,EAAE,CAAC;IACjC;;;OAGG;IACH,WAAW,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,CAAC;IAClC;;;;;OAKG;IACH,OAAO,CAAC,EAAE,SAAS,CAAC,MAAM,CAAC,CAAC;IAC5B;;;OAGG;IACH,MAAM,CAAC,EAAE,SAAS,kBAAkB,EAAE,CAAC;IACvC;;;;OAIG;IACH,WAAW,CAAC,EAAE,MAAM,CAAC;IACrB;;;;;;;;OAQG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;IACtB;;;;;;;;;OASG;IACH,WAAW,CAAC,EAAE,aAAa,CAAC,MAAM,GAAG,SAAS,CAAC,CAAC;IAChD;;;;;;OAMG;IACH,eAAe,CAAC,EAAE,OAAO,CAAC;CAC3B;AAED,2EAA2E;AAC3E,MAAM,WAAW,uBAAuB;IACtC;;;;;;OAMG;IACH,QAAQ,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IAC7B;;;OAGG;IACH,eAAe,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IACpC;;;;OAIG;IACH,iBAAiB,CAAC,EAAE,CAAC,MAAM,EAAE,eAAe,KAAK,IAAI,CAAC;IACtD;;;;OAIG;IACH,UAAU,CAAC,EAAE,oBAAoB,CAAC;IAClC;;;;OAIG;IACH,aAAa,CAAC,EAAE,CAAC,KAAK,EAAE,MAAM,KAAK,IAAI,CAAC;IACxC;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,KAAK,EAAE,MAAM,KAAK,IAAI,CAAC;IACtC;;;;;;;;;;;;OAYG;IACH,kBAAkB,CAAC,EAAE,CAAC,KAAK,EAAE,gBAAgB,KAAK,IAAI,CAAC;IACvD;;;;;;;;;OASG;IACH,aAAa,CAAC,EAAE,CAAC,OAAO,EAAE,OAAO,KAAK,IAAI,CAAC;IAC3C;;;;OAIG;IACH,cAAc,CAAC,EAAE,MAAM,CAAC;IACxB;;;;OAIG;IACH,OAAO,CAAC,EAAE,SAAS,CAAC;IACpB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,SAAS,CAAC,EAAE,MAAM,CAAC;IACnB;;;OAGG;IACH,MAAM,CAAC,EAAE,MAAM,CAAC;CACjB"}

package/lib/scatter/ui/scatterMarkGlyph.d.ts

@@ -27,7 +27,8 @@ export interface ScatterPixelMark {
  * One mark, drawn as the glyph its shape asks for.
  *
  * A rule laid across the cloud names no point, so the two rule shapes are
- * drawn as the default cross.
+ * drawn as the default cross. The three filled polygons are the shapes a
+ * sample can take, drawn as large as the disc they stand in for.
  * @param mark - What to draw, already in the frame's pixels.
  * @param size - Side of the square the glyph is drawn in, in pixels.
  * @param key - What React reconciles the glyph by.

package/lib/scatter/ui/scatterMarkGlyph.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"scatterMarkGlyph.d.ts","sourceRoot":"","sources":["../../../src/scatter/ui/scatterMarkGlyph.tsx"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,OAAO,CAAC;AAG1C,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,oCAAoC,CAAC;AAG3E,4EAA4E;AAC5E,MAAM,WAAW,gBAAgB;IAC/B,oFAAoF;IACpF,KAAK,EAAE,MAAM,CAAC;IACd,kDAAkD;IAClD,CAAC,EAAE,MAAM,CAAC;IACV,gDAAgD;IAChD,CAAC,EAAE,MAAM,CAAC;IACV,kEAAkE;IAClE,KAAK,EAAE,MAAM,CAAC;IACd;;;OAGG;IACH,KAAK,CAAC,EAAE,gBAAgB,CAAC;CAC1B;AAED;;;;;;;;;;GAUG;AACH,wBAAgB,SAAS,CACvB,IAAI,EAAE,gBAAgB,EACtB,IAAI,EAAE,MAAM,EACZ,GAAG,EAAE,MAAM,GACV,YAAY,CAsDd"}

package/lib/scatter/ui/scatterMarkGlyph.js

@@ -1,10 +1,12 @@
 import { jsx as _jsx } from "react/jsx-runtime";
 import { chartRoundPixel } from "../../chart/core/chartScale.js";
+import { pointShapePath } from "../core/pointShape.js";
 /**
  * One mark, drawn as the glyph its shape asks for.
  *
  * A rule laid across the cloud names no point, so the two rule shapes are
- * drawn as the default cross.
+ * drawn as the default cross. The three filled polygons are the shapes a
+ * sample can take, drawn as large as the disc they stand in for.
  * @param mark - What to draw, already in the frame's pixels.
  * @param size - Side of the square the glyph is drawn in, in pixels.
  * @param key - What React reconciles the glyph by.
@@ -28,6 +30,10 @@ export function markGlyph(mark, size, key) {
     if (shape === 'square') {
         return (_jsx("rect", { ...shared, x: near, y: top, width: size, height: size, fill: color, stroke: "none" }, key));
     }
+    const polygon = pointShapePath(shape, x, y, half);
+    if (polygon !== null) {
+        return (_jsx("path", { ...shared, d: polygon, fill: color, stroke: "none" }, key));
+    }
     return (_jsx("path", { ...shared, d: `M${near} ${top}L${far} ${foot}M${far} ${top}L${near} ${foot}`, fill: "none", stroke: color }, key));
 }
 //# sourceMappingURL=scatterMarkGlyph.js.map

package/lib/scatter/ui/scatterMarkGlyph.js.map

@@ -1 +1 @@
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+{"version":3,"file":"scatterMarkGlyph.js","sourceRoot":"","sources":["../../../src/scatter/ui/scatterMarkGlyph.tsx"],"names":[],"mappings":";AAUA,OAAO,EAAE,eAAe,EAAE,MAAM,gCAAgC,CAAC;AAEjE,OAAO,EAAE,cAAc,EAAE,MAAM,uBAAuB,CAAC;AAmBvD;;;;;;;;;;GAUG;AACH,MAAM,UAAU,SAAS,CACvB,IAAsB,EACtB,IAAY,EACZ,GAAW;IAEX,MAAM,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,KAAK,GAAG,OAAO,EAAE,GAAG,IAAI,CAAC;IACrD,MAAM,IAAI,GAAG,IAAI,GAAG,CAAC,CAAC;IACtB,MAAM,IAAI,GAAG,eAAe,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC;IACvC,MAAM,GAAG,GAAG,eAAe,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC;IACtC,MAAM,GAAG,GAAG,eAAe,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC;IACtC,MAAM,IAAI,GAAG,eAAe,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC;IACvC,wEAAwE;IACxE,yEAAyE;IACzE,uDAAuD;IACvD,MAAM,MAAM,GAAG,EAAE,WAAW,EAAE,KAAK,EAAE,CAAC;IACtC,IAAI,KAAK,KAAK,KAAK,IAAI,KAAK,KAAK,MAAM,EAAE,CAAC;QACxC,MAAM,MAAM,GAAG,KAAK,KAAK,KAAK,CAAC;QAC/B,OAAO,CACL,oBAEM,MAAM,EACV,EAAE,EAAE,eAAe,CAAC,CAAC,CAAC,EACtB,EAAE,EAAE,eAAe,CAAC,CAAC,CAAC,EACtB,CAAC,EAAE,IAAI,EACP,IAAI,EAAE,MAAM,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,MAAM,EAC7B,MAAM,EAAE,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC,KAAK,IAN1B,GAAG,CAOR,CACH,CAAC;IACJ,CAAC;IACD,IAAI,KAAK,KAAK,QAAQ,EAAE,CAAC;QACvB,OAAO,CACL,kBAEM,MAAM,EACV,CAAC,EAAE,IAAI,EACP,CAAC,EAAE,GAAG,EACN,KAAK,EAAE,IAAI,EACX,MAAM,EAAE,IAAI,EACZ,IAAI,EAAE,KAAK,EACX,MAAM,EAAC,MAAM,IAPR,GAAG,CAQR,CACH,CAAC;IACJ,CAAC;IACD,MAAM,OAAO,GAAG,cAAc,CAAC,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,IAAI,CAAC,CAAC;IAClD,IAAI,OAAO,KAAK,IAAI,EAAE,CAAC;QACrB,OAAO,CACL,kBAAoB,MAAM,EAAE,CAAC,EAAE,OAAO,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAC,MAAM,IAAvD,GAAG,CAAuD,CACtE,CAAC;IACJ,CAAC;IACD,OAAO,CACL,kBAEM,MAAM,EACV,CAAC,EAAE,IAAI,IAAI,IAAI,GAAG,IAAI,GAAG,IAAI,IAAI,IAAI,GAAG,IAAI,GAAG,IAAI,IAAI,IAAI,IAAI,EAAE,EACjE,IAAI,EAAC,MAAM,EACX,MAAM,EAAE,KAAK,IAJR,GAAG,CAKR,CACH,CAAC;AACJ,CAAC"}

package/lib/scatter3d/ui/ScatterCloud.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"ScatterCloud.d.ts","sourceRoot":"","sources":["../../../src/scatter3d/ui/ScatterCloud.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAiC,YAAY,EAAE,MAAM,OAAO,CAAC;AAwBzE,OAAO,KAAK,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC;AAGhE;;;;;;;;;;;;;;;;;;GAkBG;AACH,wBAAgB,YAAY,CAAC,KAAK,EAAE,iBAAiB,GAAG,YAAY,CAyLnE"}
+{"version":3,"file":"ScatterCloud.d.ts","sourceRoot":"","sources":["../../../src/scatter3d/ui/ScatterCloud.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAiC,YAAY,EAAE,MAAM,OAAO,CAAC;AAwBzE,OAAO,KAAK,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC;AAGhE;;;;;;;;;;;;;;;;;;GAkBG;AACH,wBAAgB,YAAY,CAAC,KAAK,EAAE,iBAAiB,GAAG,YAAY,CA4LnE"}

package/lib/scatter3d/ui/ScatterCloud.js

@@ -37,6 +37,7 @@ import { useOrbitDrag } from "./useOrbitDrag.js";
 export function ScatterCloud(props) {
     const { x, y, z, width, height, xLabel, yLabel, zLabel } = props;
     const { groupOf, groups, mutedGroups, ellipsoid = null } = props;
+    const { shapeOf, shapes } = props;
     const { ellipsoidMinimumPoints, ellipsoidFillOpacity } = props;
     const { showGroupLabels = false, pointLabels, pointRadius = 3.5 } = props;
     const { outlinedFrom, selected, defaultSelected, onSelectionChange } = props;
@@ -134,7 +135,7 @@ export function ScatterCloud(props) {
         delay: wheelZoomDelay ?? CHART_WHEEL_DWELL,
         onZoom: onWheel,
     });
-    return (_jsxs("div", { className: className, "data-testid": testId, style: { position: 'relative', width, height }, role: "img", "aria-label": label ?? cloudLabel(xLabel, yLabel, zLabel, cube.length), children: [_jsxs("svg", { width: width, height: height, style: SVG_STYLE, children: [_jsx(CloudFrameLayer, { camera: camera, viewport: view.viewport, xLabel: xLabel, yLabel: yLabel, zLabel: zLabel }), _jsx(CloudShellLayer, { shells: shells, camera: camera, viewport: view.viewport, fillOpacity: ellipsoidFillOpacity }), _jsx(ScatterPointLayer, { points: cloud.points, order: cloud.order, radii: radii, groupOf: groupOf, colors: ink.colors, opacities: ink.opacities, radius: pointRadius, outlinedFrom: outlinedFrom }), _jsx(ScatterMarkLayer, { points: cloud.points, selected: interaction.selection.mask, hovered: interaction.hover.hovered, focused: interaction.keyboard.cursor, radius: pointRadius }), _jsx(ScatterOverlayLayers, { labels: labels, radius: pointRadius, lassoPath: interaction.lasso.pathData }), _jsx("rect", { x: 0, y: 0, width: Math.max(0, width), height: Math.max(0, height), ref: wheelSurface, fill: "transparent", tabIndex: 0, onKeyDown: interaction.keyboard.onKeyDown, onDoubleClick: handleDoubleClick, ...(selecting ? interaction.surface : orbit.surface) })] }), overlay] }));
+    return (_jsxs("div", { className: className, "data-testid": testId, style: { position: 'relative', width, height }, role: "img", "aria-label": label ?? cloudLabel(xLabel, yLabel, zLabel, cube.length), children: [_jsxs("svg", { width: width, height: height, style: SVG_STYLE, children: [_jsx(CloudFrameLayer, { camera: camera, viewport: view.viewport, xLabel: xLabel, yLabel: yLabel, zLabel: zLabel }), _jsx(CloudShellLayer, { shells: shells, camera: camera, viewport: view.viewport, fillOpacity: ellipsoidFillOpacity }), _jsx(ScatterPointLayer, { points: cloud.points, order: cloud.order, radii: radii, groupOf: groupOf, colors: ink.colors, opacities: ink.opacities, shapeOf: shapeOf, shapes: shapes, radius: pointRadius, outlinedFrom: outlinedFrom }), _jsx(ScatterMarkLayer, { points: cloud.points, selected: interaction.selection.mask, hovered: interaction.hover.hovered, focused: interaction.keyboard.cursor, radius: pointRadius }), _jsx(ScatterOverlayLayers, { labels: labels, radius: pointRadius, lassoPath: interaction.lasso.pathData }), _jsx("rect", { x: 0, y: 0, width: Math.max(0, width), height: Math.max(0, height), ref: wheelSurface, fill: "transparent", tabIndex: 0, onKeyDown: interaction.keyboard.onKeyDown, onDoubleClick: handleDoubleClick, ...(selecting ? interaction.surface : orbit.surface) })] }), overlay] }));
 }
 /**
  * How much further than a dot's own radius the pointer may be and still catch

package/lib/scatter3d/ui/ScatterCloud.js.map

@@ -1 +1 @@
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package/lib/shared/ui/MenuButton.d.ts

@@ -3,8 +3,9 @@ import type { ReactElement } from 'react';
 /** What every button of a site header takes, whatever its menu holds. */
 export interface HeaderButtonProps {
     /**
-     * Whether the button is reduced to its icon — no text, no caret — for a
-     * header that has run out of room. The icon still opens the same menu.
+     * Whether the text is left out of the button altogether, rather than only
+     * hidden: a bar that has run out of room drops the caret with it. The glyph
+     * names itself through its tooltip either way.
      * @default false
      */
     compact?: boolean;

package/lib/shared/ui/MenuButton.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"MenuButton.d.ts","sourceRoot":"","sources":["../../../src/shared/ui/MenuButton.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,QAAQ,EAAE,gBAAgB,EAAE,MAAM,mBAAmB,CAAC;AAEpE,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAQzD,yEAAyE;AACzE,MAAM,WAAW,iBAAiB;IAChC;;;;OAIG;IACH,OAAO,CAAC,EAAE,OAAO,CAAC;IAClB;;;OAGG;IACH,SAAS,CAAC,EAAE,gBAAgB,CAAC,WAAW,CAAC,CAAC;CAC3C;AAED,sDAAsD;AACtD,MAAM,WAAW,eAAgB,SAAQ,iBAAiB;IACxD,6EAA6E;IAC7E,SAAS,EAAE,MAAM,CAAC;IAClB,2BAA2B;IAC3B,IAAI,EAAE,QAAQ,CAAC;IACf,6EAA6E;IAC7E,KAAK,EAAE,MAAM,CAAC;IACd,6BAA6B;IAC7B,IAAI,EAAE,YAAY,CAAC;CACpB;AAED;;;;;GAKG;AACH,wBAAgB,UAAU,CAAC,KAAK,EAAE,eAAe,GAAG,YAAY,CAwB/D"}
+{"version":3,"file":"MenuButton.d.ts","sourceRoot":"","sources":["../../../src/shared/ui/MenuButton.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,QAAQ,EAAE,gBAAgB,EAAE,MAAM,mBAAmB,CAAC;AAEpE,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAQzD,yEAAyE;AACzE,MAAM,WAAW,iBAAiB;IAChC;;;;;OAKG;IACH,OAAO,CAAC,EAAE,OAAO,CAAC;IAClB;;;OAGG;IACH,SAAS,CAAC,EAAE,gBAAgB,CAAC,WAAW,CAAC,CAAC;CAC3C;AAED,sDAAsD;AACtD,MAAM,WAAW,eAAgB,SAAQ,iBAAiB;IACxD,6EAA6E;IAC7E,SAAS,EAAE,MAAM,CAAC;IAClB,2BAA2B;IAC3B,IAAI,EAAE,QAAQ,CAAC;IACf,6EAA6E;IAC7E,KAAK,EAAE,MAAM,CAAC;IACd,6BAA6B;IAC7B,IAAI,EAAE,YAAY,CAAC;CACpB;AAED;;;;;GAKG;AACH,wBAAgB,UAAU,CAAC,KAAK,EAAE,eAAe,GAAG,YAAY,CAwB/D"}

package/lib/shared/ui/MenuButton.js

@@ -13,6 +13,6 @@ const HOLDER_STYLE = {
  */
 export function MenuButton(props) {
     const { className, icon, label, menu, compact = false, placement = 'bottom-end', } = props;
-    return (_jsx("span", { className: className, style: HOLDER_STYLE, children: _jsx(PopoverNext, { placement: placement, content: menu, children: _jsx(Button, { variant: "minimal", icon: icon, endIcon: compact ? undefined : 'caret-down', text: compact ? undefined : label, "aria-label": label, title: compact ? label : undefined }) }) }));
+    return (_jsx("span", { className: className, style: HOLDER_STYLE, children: _jsx(PopoverNext, { placement: placement, content: menu, children: _jsx(Button, { variant: "minimal", icon: icon, endIcon: compact ? undefined : 'caret-down', text: compact ? undefined : label, "aria-label": label, title: label }) }) }));
 }
 //# sourceMappingURL=MenuButton.js.map

package/lib/shared/ui/MenuButton.js.map

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package/lib/structure/core/conformerMinimise.d.ts

@@ -0,0 +1,36 @@
+import type { Molecule } from 'openchemlib';
+import type { ConformerOptions } from './conformerOptions.ts';
+/**
+ * Relax one conformer in place and return its energy.
+ *
+ * Minimisation is best-effort. MMFF94 cannot type every element (boron, for
+ * one), so a conformer it refuses gets a `null` energy and a warning rather
+ * than an exception. A non-zero return code from `minimise()` is *not* a
+ * failure: ethyne returns 2 with a perfect geometry.
+ *
+ * Warnings count the conformers the generator handed back, kept or not, so one
+ * number never means two things — a row number would, once one is dropped.
+ * @param conformer - The conformer to relax. Mutated.
+ * @param options - Force field and iteration budget.
+ * @param produced - 1-based position of the conformer in the generator's output.
+ * @param warnings - Receives one sentence when the energy is unknown.
+ * @returns Total energy in kcal/mol, or `null` when none was computed.
+ */
+export declare function minimiseConformer(conformer: Molecule, options: ConformerOptions, produced: number, warnings: string[]): number | null;
+/** What {@link rankByEnergy} reads and rewrites on a conformer. */
+export interface RankedConformer {
+    id: number;
+    energy: number | null;
+    relativeEnergy: number | null;
+}
+/**
+ * Order a set from the most stable conformer down, number it from one in that
+ * order, and measure every known energy from the lowest.
+ *
+ * A conformer without an energy ranks after every one that has one; equal
+ * energies, and conformers without one, keep the order they came in.
+ * @param conformers - The set. Each `id` and `relativeEnergy` is rewritten in place.
+ * @returns The same conformers, most stable first.
+ */
+export declare function rankByEnergy<T extends RankedConformer>(conformers: readonly T[]): T[];
+//# sourceMappingURL=conformerMinimise.d.ts.map

package/lib/structure/core/conformerMinimise.d.ts.map

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package/lib/structure/core/conformerMinimise.js

@@ -0,0 +1,81 @@
+import { ForceFieldMMFF94 } from 'openchemlib';
+import { ordinal } from "../../format/core/words.js";
+/**
+ * Relax one conformer in place and return its energy.
+ *
+ * Minimisation is best-effort. MMFF94 cannot type every element (boron, for
+ * one), so a conformer it refuses gets a `null` energy and a warning rather
+ * than an exception. A non-zero return code from `minimise()` is *not* a
+ * failure: ethyne returns 2 with a perfect geometry.
+ *
+ * Warnings count the conformers the generator handed back, kept or not, so one
+ * number never means two things — a row number would, once one is dropped.
+ * @param conformer - The conformer to relax. Mutated.
+ * @param options - Force field and iteration budget.
+ * @param produced - 1-based position of the conformer in the generator's output.
+ * @param warnings - Receives one sentence when the energy is unknown.
+ * @returns Total energy in kcal/mol, or `null` when none was computed.
+ */
+export function minimiseConformer(conformer, options, produced, warnings) {
+    const algorithm = options.minimisation;
+    if (algorithm === 'none')
+        return null;
+    let energy;
+    try {
+        const forceField = new ForceFieldMMFF94(conformer, algorithm, {});
+        forceField.minimise({ maxIts: options.maxIterations });
+        energy = forceField.getTotalEnergy();
+    }
+    catch (error) {
+        warnings.push(`The ${ordinal(produced)} conformer produced could not be minimised with ${algorithm} (${readable(error)}), so its energy is unknown.`);
+        return null;
+    }
+    if (!Number.isFinite(energy)) {
+        warnings.push(`The ${ordinal(produced)} conformer produced minimised to a non-finite ${algorithm} energy, so its energy is unknown.`);
+        return null;
+    }
+    return energy;
+}
+/**
+ * Order a set from the most stable conformer down, number it from one in that
+ * order, and measure every known energy from the lowest.
+ *
+ * A conformer without an energy ranks after every one that has one; equal
+ * energies, and conformers without one, keep the order they came in.
+ * @param conformers - The set. Each `id` and `relativeEnergy` is rewritten in place.
+ * @returns The same conformers, most stable first.
+ */
+export function rankByEnergy(conformers) {
+    assignRelativeEnergies(conformers);
+    const ranked = conformers.toSorted(compareEnergy);
+    for (const [index, conformer] of ranked.entries())
+        conformer.id = index + 1;
+    return ranked;
+}
+function compareEnergy(a, b) {
+    if (a.energy === null)
+        return b.energy === null ? 0 : 1;
+    if (b.energy === null)
+        return -1;
+    return a.energy - b.energy;
+}
+function assignRelativeEnergies(conformers) {
+    let lowest = Number.POSITIVE_INFINITY;
+    for (const conformer of conformers) {
+        const energy = conformer.energy;
+        if (energy !== null && energy < lowest)
+            lowest = energy;
+    }
+    if (lowest === Number.POSITIVE_INFINITY)
+        return;
+    for (const conformer of conformers) {
+        const energy = conformer.energy;
+        if (energy !== null)
+            conformer.relativeEnergy = energy - lowest;
+    }
+}
+function readable(error) {
+    const message = error instanceof Error ? error.message : String(error);
+    return message.replace(/^\w+\$\w+: /, '');
+}
+//# sourceMappingURL=conformerMinimise.js.map

package/lib/structure/core/conformerMinimise.js.map

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