Create graphs.ts

Heylium · Sep 24, 2023 · 6730575 · 6730575
1 parent 6f01436
commit 6730575
Showing 1 changed file with 99 additions and 0 deletions.
diff --git a/tauri-app/butlerov-main/tests/graphs.ts b/tauri-app/butlerov-main/tests/graphs.ts
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+import { ChemicalElements } from "../src/lib/elements";
+import { BondType, EdgeShape, EdgeTopology } from "../src/view/Edge";
+import { Graph } from "../src/view/Graph";
+
+test("Draw graph programmatically and check topology", () => {
+    const graph = new Graph();
+    graph.add_vertex({x: 10, y: 10});
+    expect(graph.vertices.length).toBe(1);
+    expect(graph.edges.length).toBe(0);
+    graph.add_vertex({x: 20, y: 20});
+    graph.bind_vertices(graph.vertices[0], graph.vertices[1]);
+    expect(graph.vertices.length).toBe(2);
+    expect(graph.edges.length).toBe(1);
+    graph.add_vertex({x: 30, y: 30});
+    graph.bind_vertices(graph.vertices[1], graph.vertices[2]);
+    expect(graph.vertices.length).toBe(3);
+    expect(graph.edges.length).toBe(2);
+    graph.add_vertex({x: 40, y: 40});
+    graph.bind_vertices(graph.vertices[2], graph.vertices[3]);
+    expect(graph.vertices.length).toBe(4);
+    expect(graph.edges.length).toBe(3);
+    graph.update_topology();
+    expect(graph.ringsystems.length).toBe(0);
+    graph.bind_vertices(graph.vertices[0], graph.vertices[3]);
+    expect(graph.vertices.length).toBe(4);
+    expect(graph.edges.length).toBe(4);
+    graph.update_topology();
+    expect(graph.ringsystems.length).toBe(1);
+});
+
+test("Read-write-read mol file and test", () => {
+    const mol = `Molecule name
+Generated by Butlerov
+[no comment provided]
+ 21 21  0  0  0  0  0  0  0  0  1 V2000
+    -1.6163    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    -2.4253    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    -2.1163   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    -1.1163   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    -0.8073    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    -3.1163   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    -2.1163   -1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    -1.6163    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.1437    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    -0.7503    2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    -2.4824    2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.8869   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3517    1.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    1.8379    0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6790   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4221   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3732   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5811   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.1163   -2.2276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+    -2.1163   -2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    -1.0600    4.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  1  1  0  0  0  0
+  3  6  1  0  0  0  0
+  3  7  1  0  0  0  0
+  1  8  1  1  0  0  0
+  5  9  1  6  0  0  0
+  8 10  1  0  0  0  0
+  8 11  2  0  0  0  0
+  9 12  1  0  0  0  0
+  9 13  2  0  0  0  0
+ 12 14  2  0  0  0  0
+ 12 15  1  0  0  0  0
+ 15 16  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 17 18  2  0  0  0  0
+ 18 14  1  0  0  0  0
+ 17 19  1  0  0  0  0
+  7 20  3  0  0  0  0
+M  CHG  2  10  -1  21   1
+M  END`;
+    const graph = new Graph();
+    graph.load_mol_string(mol);
+    expect(graph.vertices.length).toBe(21);
+    expect(graph.edges.length).toBe(21);
+    const mol_str2 = graph.get_mol_string();
+    graph.clear();
+    expect(graph.vertices.length).toBe(0);
+    expect(graph.edges.length).toBe(0);
+    graph.load_mol_string(mol_str2);
+    expect(graph.edges.filter(e => e.topology == EdgeTopology.Ring).length).toBe(11);
+    expect(graph.edges.filter(e => e.topology == EdgeTopology.Chain).length).toBe(10);
+    expect(graph.edges.filter(e => e.bond_type == BondType.Double).length).toBe(5);
+    expect(graph.edges.filter(e => e.bond_type == BondType.Triple).length).toBe(1);
+    expect(graph.edges.filter(e => e.shape == EdgeShape.SingleUp).length).toBe(1);
+    expect(graph.edges.filter(e => e.shape == EdgeShape.SingleDown).length).toBe(1);
+    expect(graph.vertices.filter(e => e.element == ChemicalElements["F"]).length).toBe(1);
+    expect(graph.vertices.filter(e => e.element == ChemicalElements["O"]).length).toBe(5);
+    expect(graph.vertices.filter(e => e.element == ChemicalElements["N"])[0].charge).toBe(1);
+    expect(graph.ringsystems.length).toBe(2);
+});