Merge pull request #10 from i-VRESSE/toggleresidue

Moved toggleResidue from webap to ui

package.json

@@ -1,6 +1,6 @@
 {
   "name": "@i-vresse/haddock3-ui",
-  "version": "0.3.0",
+  "version": "0.3.1",
   "type": "module",
   "private": false,
   "sideEffects": false,

src/toggles.test.ts

@@ -0,0 +1,109 @@
+import { describe, expect, test } from "vitest";
+import { toggleResidue } from "./toggles.js";
+
+describe("toggleResidue()", () => {
+  test("give residue in pick act mode should add residue to active", () => {
+    const residue = 42;
+    const residueState = {
+      act: [],
+      pass: [],
+    };
+
+    const result = toggleResidue(residue, "act", residueState);
+
+    expect(result).toEqual({
+      act: [42],
+      pass: [],
+    });
+  });
+
+  test("give residue in pick pass mode should add residue to passive", () => {
+    const residue = 42;
+    const residueState = {
+      act: [],
+      pass: [],
+    };
+
+    const result = toggleResidue(residue, "pass", residueState);
+
+    expect(result).toEqual({
+      act: [],
+      pass: [42],
+    });
+  });
+
+  test("give residue in pick act mode should remove residue from active", () => {
+    const residue = 42;
+    const residueState = {
+      act: [42],
+      pass: [],
+    };
+
+    const result = toggleResidue(residue, "act", residueState);
+
+    expect(result).toEqual({
+      act: [],
+      pass: [],
+    });
+  });
+
+  test("give residue in pick pass mode should remove residue from passive", () => {
+    const residue = 42;
+    const residueState = {
+      act: [],
+      pass: [42],
+    };
+
+    const result = toggleResidue(residue, "pass", residueState);
+
+    expect(result).toEqual({
+      act: [],
+      pass: [],
+    });
+  });
+
+  test("give residue in pick act mode should remove residue from passive", () => {
+    const residue = 42;
+    const residueState = {
+      act: [],
+      pass: [42],
+    };
+
+    const result = toggleResidue(residue, "act", residueState);
+
+    expect(result).toEqual({
+      act: [42],
+      pass: [],
+    });
+  });
+
+  test("give residue in pick pass mode should remove residue from active", () => {
+    const residue = 42;
+    const residueState = {
+      act: [42],
+      pass: [],
+    };
+
+    const result = toggleResidue(residue, "pass", residueState);
+
+    expect(result).toEqual({
+      act: [],
+      pass: [42],
+    });
+  });
+
+  test("should keep current selection", () => {
+    const residue = 41;
+    const residueState = {
+      act: [42],
+      pass: [43],
+    };
+
+    const result = toggleResidue(residue, "act", residueState);
+
+    expect(result).toEqual({
+      act: [42, 41],
+      pass: [43],
+    });
+  });
+});

src/toggles.tsx

@@ -371,3 +371,42 @@ export function PickIn3D({
     </div>
   );
 }
+
+/**
+ * Toggles the selection state of a residue number in either the "act" or "pass" list.
+ *
+ * @param resno - The residue number to toggle.
+ * @param pick - The selection type, either "act" or "pass".
+ * @param current - The current selection state containing "act" and "pass" lists.
+ * @returns The new selection state with the residue number toggled in the appropriate list.
+ */
+export function toggleResidue(
+  resno: number,
+  pick: ActPass,
+  current: ResidueSelection,
+): ResidueSelection {
+  const newSelection = {
+    act: current.act,
+    pass: current.pass,
+  };
+  if (pick === "act") {
+    if (newSelection.act.includes(resno)) {
+      newSelection.act = newSelection.act.filter((r) => r !== resno);
+    } else {
+      newSelection.act = [...newSelection.act, resno];
+      newSelection.pass = current.pass.filter(
+        (r) => !newSelection.act.includes(r),
+      );
+    }
+  } else {
+    if (newSelection.pass.includes(resno)) {
+      newSelection.pass = newSelection.pass.filter((r) => r !== resno);
+    } else {
+      newSelection.pass = [...newSelection.pass, resno];
+      newSelection.act = current.act.filter(
+        (r) => !newSelection.pass.includes(r),
+      );
+    }
+  }
+  return newSelection;
+}