selfies-js 0.1.0

package/src/constraints.test.js

@@ -0,0 +1,126 @@
+/**
+ * Tests for semantic constraints
+ */
+
+import { describe, test, expect } from 'bun:test'
+import {
+  getPresetConstraints,
+  getSemanticConstraints,
+  setSemanticConstraints,
+  getBondingCapacity,
+  validateConstraints,
+  wouldViolateConstraints,
+  resetConstraints
+} from './constraints.js'
+
+describe('getPresetConstraints', () => {
+  test('returns default preset', () => {
+    const constraints = getPresetConstraints('default')
+    expect(constraints['C']).toBe(4)
+    expect(constraints['N']).toBe(3)
+    expect(constraints['O']).toBe(2)
+  })
+
+  test('returns octet_rule preset', () => {
+    const constraints = getPresetConstraints('octet_rule')
+    expect(constraints['S']).toBe(2)  // stricter than default
+  })
+
+  test('returns hypervalent preset', () => {
+    const constraints = getPresetConstraints('hypervalent')
+    expect(constraints['Cl']).toBe(7)  // more permissive
+  })
+
+  test('throws on unknown preset', () => {
+    expect(() => getPresetConstraints('unknown')).toThrow()
+  })
+})
+
+describe('getSemanticConstraints', () => {
+  test('returns current constraints', () => {
+    resetConstraints()
+    const constraints = getSemanticConstraints()
+    expect(constraints['C']).toBe(4)
+  })
+
+  test('returns copy not reference', () => {
+    const c1 = getSemanticConstraints()
+    const c2 = getSemanticConstraints()
+    expect(c1).not.toBe(c2)  // different objects
+    expect(c1).toEqual(c2)   // same values
+  })
+})
+
+describe('setSemanticConstraints', () => {
+  test('updates constraints', () => {
+    setSemanticConstraints({ 'C': 5, '?': 8 })
+    const constraints = getSemanticConstraints()
+    expect(constraints['C']).toBe(5)
+    resetConstraints()  // Reset after test
+  })
+
+  test('validates constraints', () => {
+    expect(() => setSemanticConstraints({})).toThrow()  // missing '?'
+    expect(() => setSemanticConstraints({ '?': -1 })).toThrow()  // negative
+  })
+})
+
+describe('getBondingCapacity', () => {
+  test('returns capacity for neutral atoms', () => {
+    resetConstraints()
+    expect(getBondingCapacity('C')).toBe(4)
+    expect(getBondingCapacity('N')).toBe(3)
+    expect(getBondingCapacity('O')).toBe(2)
+  })
+
+  test('returns capacity for charged atoms', () => {
+    resetConstraints()
+    expect(getBondingCapacity('N', 1)).toBe(4)   // N+1
+    expect(getBondingCapacity('O', -1)).toBe(1)  // O-1
+  })
+
+  test('returns default for unknown elements', () => {
+    resetConstraints()
+    expect(getBondingCapacity('Xx')).toBe(8)  // uses '?' default
+  })
+})
+
+describe('validateConstraints', () => {
+  test('accepts valid constraints', () => {
+    expect(validateConstraints({ 'C': 4, '?': 8 })).toBe(true)
+  })
+
+  test('rejects missing default', () => {
+    expect(() => validateConstraints({ 'C': 4 })).toThrow()
+  })
+
+  test('rejects negative values', () => {
+    expect(() => validateConstraints({ 'C': -1, '?': 8 })).toThrow()
+  })
+
+  test('rejects non-integer values', () => {
+    expect(() => validateConstraints({ 'C': 4.5, '?': 8 })).toThrow()
+  })
+})
+
+describe('wouldViolateConstraints', () => {
+  test('detects violations', () => {
+    resetConstraints()
+    expect(wouldViolateConstraints('C', 0, 3, 2)).toBe(true)   // C with 5 bonds
+    expect(wouldViolateConstraints('C', 0, 2, 2)).toBe(false)  // C with 4 bonds
+  })
+
+  test('handles charged atoms', () => {
+    resetConstraints()
+    expect(wouldViolateConstraints('N', 1, 3, 2)).toBe(true)   // N+1 with 5 bonds
+    expect(wouldViolateConstraints('N', 1, 2, 2)).toBe(false)  // N+1 with 4 bonds
+  })
+})
+
+describe('resetConstraints', () => {
+  test('resets to default preset', () => {
+    setSemanticConstraints({ 'C': 10, '?': 8 })
+    resetConstraints()
+    expect(getSemanticConstraints()['C']).toBe(4)
+  })
+})