public MockAtomProvider() { IElementProvider elementProvider = new MockElementProvider(); _atoms = new UnimodCompositionAtom[128]; _atoms['H'] = new UnimodCompositionAtom("H", "Hydrogen", new[] { new EntityCardinality <IElement>(elementProvider.GetElement(1), 1) }); _atoms['C'] = new UnimodCompositionAtom("C", "Carbon", new[] { new EntityCardinality <IElement>(elementProvider.GetElement(6), 1) }); _atoms['O'] = new UnimodCompositionAtom("O", "Oxygen", new[] { new EntityCardinality <IElement>(elementProvider.GetElement(8), 1) }); // dHex(Fucose) C6H12O5 - H20 = C6H10O4 _atoms['d'] = new UnimodCompositionAtom("dHex", "Deoxy-hexose", new[] { new EntityCardinality <IElement>(elementProvider.GetElement(6), 6), new EntityCardinality <IElement>(elementProvider.GetElement(1), 10), new EntityCardinality <IElement>(elementProvider.GetElement(8), 4), }); _carbon13 = new UnimodCompositionAtom("13C", "Carbon 13", new[] { new EntityCardinality <IElement>(elementProvider.GetElement(6, 13), 1) }); }
/// <summary> /// Initializes a new instance of the <see cref="MockUnimodCompositionAtomProvider"/> class. /// </summary> /// <param name="elementProvider">The element provider.</param> public MockUnimodCompositionAtomProvider(IElementProvider elementProvider) { _elementProvider = elementProvider; _hydrogen = new UnimodCompositionAtom("H", "Hydrogen", new[] { new EntityCardinality <IElement>(_elementProvider.GetElement(1), 1) }); _carbon = new UnimodCompositionAtom("C", "Carbon", new[] { new EntityCardinality <IElement>(_elementProvider.GetElement(6), 1) }); }
/// <summary> /// Initializes a new instance of the <see cref="UnimodCompositionAtomCardinality"/> class. /// </summary> /// <param name="atom">The atom.</param> /// <param name="count">The count.</param> public UnimodCompositionAtomCardinality(UnimodCompositionAtom atom, int count) { this.Atom = atom; this.Count = count; }