public void TestRemove_IMolecularFormulaSet_MolecularFormulaRange()
{
var formulaRange = new MolecularFormulaRange();
formulaRange.AddIsotope(builder.NewIsotope("C"), 0, 4);
formulaRange.AddIsotope(builder.NewIsotope("H"), 0, 12);
formulaRange.AddIsotope(builder.NewIsotope("N"), 0, 2);
var mf2 = new MolecularFormula();
mf2.Add(builder.NewIsotope("C"), 1);
mf2.Add(builder.NewIsotope("H"), 11);
mf2.Add(builder.NewIsotope("N"), 1);
var mf1 = new MolecularFormula();
mf1.Add(builder.NewIsotope("C"), 3);
mf1.Add(builder.NewIsotope("H"), 10);
var formulaSet = new MolecularFormulaSet
{
mf1,
mf2
};
var newMFSet = MolecularFormulaSetManipulator.Remove(formulaSet, formulaRange);
/* the mf2 is excluded from the limits. It doesn't contain N */
Assert.AreEqual(2, newMFSet.Count());
}
public void TestRemove_IMolecularFormulaSet_IMolecularFormula_IMolecularFormula()
{
var formulaMin = new MolecularFormula();
formulaMin.Add(builder.NewIsotope("C"), 1);
formulaMin.Add(builder.NewIsotope("H"), 1);
formulaMin.Add(builder.NewIsotope("O"), 1);
var formulaMax = new MolecularFormula();
formulaMax.Add(builder.NewIsotope("C"), 4);
formulaMax.Add(builder.NewIsotope("H"), 12);
formulaMax.Add(builder.NewIsotope("N"), 2);
var mf1 = new MolecularFormula();
mf1.Add(builder.NewIsotope("C"), 3);
mf1.Add(builder.NewIsotope("H"), 10);
mf1.Add(builder.NewIsotope("N"), 1);
var formulaSet = new MolecularFormulaSet {
mf1
};
var newMFSet = MolecularFormulaSetManipulator.Remove(formulaSet, formulaMin, formulaMax);
Assert.IsNull(newMFSet);
}
public void TestRemove_1()
{
var formulaMin = new MolecularFormula();
formulaMin.Add(builder.NewIsotope("C"), 1);
formulaMin.Add(builder.NewIsotope("H"), 1);
formulaMin.Add(builder.NewIsotope("N"), 1);
var formulaMax = new MolecularFormula();
formulaMax.Add(builder.NewIsotope("C"), 4);
formulaMax.Add(builder.NewIsotope("H"), 12);
formulaMax.Add(builder.NewIsotope("N"), 2);
var mf1 = new MolecularFormula();
mf1.Add(builder.NewIsotope("C"), 3);
mf1.Add(builder.NewIsotope("H"), 10);
mf1.Add(builder.NewIsotope("N"), 1);
var mf2 = new MolecularFormula();
mf2.Add(builder.NewIsotope("C"), 1);
mf2.Add(builder.NewIsotope("H"), 1);
mf2.Add(builder.NewIsotope("N"), 1);
var mf3 = new MolecularFormula();
mf3.Add(builder.NewIsotope("C"), 4);
mf3.Add(builder.NewIsotope("H"), 12);
mf3.Add(builder.NewIsotope("N"), 2);
var mf4 = new MolecularFormula();
mf4.Add(builder.NewIsotope("C"), 7);
mf4.Add(builder.NewIsotope("H"), 10);
mf4.Add(builder.NewIsotope("N"), 1);
var formulaSet = new MolecularFormulaSet
{
mf1,
mf2,
mf3,
mf4
};
var newMFSet = MolecularFormulaSetManipulator.Remove(formulaSet, formulaMin, formulaMax);
/* the mf4 is excluded from the limits */
Assert.AreEqual(3, newMFSet.Count());
Assert.AreEqual(MolecularFormulaManipulator.GetString(mf1),
MolecularFormulaManipulator.GetString(newMFSet[0]));
Assert.AreEqual(MolecularFormulaManipulator.GetString(mf2),
MolecularFormulaManipulator.GetString(newMFSet[1]));
Assert.AreEqual(MolecularFormulaManipulator.GetString(mf3),
MolecularFormulaManipulator.GetString(newMFSet[2]));
}
public void TestGetMaximalFormula_MolecularFormulaRange_IChemObjectBuilder()
{
var mf1 = new MolecularFormula(); /* C4H12NO4 */
mf1.Add(builder.NewIsotope("C"), 4);
mf1.Add(builder.NewIsotope("H"), 12);
mf1.Add(builder.NewIsotope("N"), 1);
mf1.Add(builder.NewIsotope("O"), 4);
var mf2 = new MolecularFormula(); /* C7H20N4O2 */
mf2.Add(builder.NewIsotope("C"), 7);
mf2.Add(builder.NewIsotope("H"), 20);
mf2.Add(builder.NewIsotope("N"), 4);
mf2.Add(builder.NewIsotope("O"), 2);
var mf3 = new MolecularFormula(); /* C9H5O7 */
mf3.Add(builder.NewIsotope("C"), 9);
mf3.Add(builder.NewIsotope("H"), 5);
mf3.Add(builder.NewIsotope("O"), 7);
var mfSet = new MolecularFormulaSet
{
mf1,
mf2,
mf3
};
MolecularFormulaRange mfRange = MolecularFormulaRangeManipulator.GetRange(mfSet);
IMolecularFormula formula = MolecularFormulaRangeManipulator.GetMaximalFormula(mfRange, builder);
/* Result: C4-9H5-20N0-4O2-7 */
Assert.AreEqual(4, mfRange.GetIsotopes().Count());
Assert.AreEqual(formula.GetCount(builder.NewIsotope("C")),
mfRange.GetIsotopeCountMax(builder.NewIsotope("C")));
Assert.AreEqual(formula.GetCount(builder.NewIsotope("H")),
mfRange.GetIsotopeCountMax(builder.NewIsotope("H")));
Assert.AreEqual(formula.GetCount(builder.NewIsotope("N")),
mfRange.GetIsotopeCountMax(builder.NewIsotope("N")));
Assert.AreEqual(formula.GetCount(builder.NewIsotope("O")),
mfRange.GetIsotopeCountMax(builder.NewIsotope("O")));
}
public void TestGetRange_IMolecularFormulaSet()
{
var mf1 = new MolecularFormula(); /* C4H12NO4 */
mf1.Add(builder.NewIsotope("C"), 4);
mf1.Add(builder.NewIsotope("H"), 12);
mf1.Add(builder.NewIsotope("N"), 1);
mf1.Add(builder.NewIsotope("O"), 4);
var mf2 = new MolecularFormula(); /* C7H20N4O2 */
mf2.Add(builder.NewIsotope("C"), 7);
mf2.Add(builder.NewIsotope("H"), 20);
mf2.Add(builder.NewIsotope("N"), 4);
mf2.Add(builder.NewIsotope("O"), 2);
var mf3 = new MolecularFormula(); /* C9H5O7 */
mf3.Add(builder.NewIsotope("C"), 9);
mf3.Add(builder.NewIsotope("H"), 5);
mf3.Add(builder.NewIsotope("O"), 7);
var mfSet = new MolecularFormulaSet
{
mf1,
mf2,
mf3
};
MolecularFormulaRange mfRange = MolecularFormulaRangeManipulator.GetRange(mfSet);
/* Result: C4-9H5-20N0-4O2-7 */
Assert.AreEqual(4, mfRange.GetIsotopes().Count());
Assert.AreEqual(4, mfRange.GetIsotopeCountMin(builder.NewIsotope("C")));
Assert.AreEqual(9, mfRange.GetIsotopeCountMax(builder.NewIsotope("C")));
Assert.AreEqual(5, mfRange.GetIsotopeCountMin(builder.NewIsotope("H")));
Assert.AreEqual(20, mfRange.GetIsotopeCountMax(builder.NewIsotope("H")));
Assert.AreEqual(0, mfRange.GetIsotopeCountMin(builder.NewIsotope("N")));
Assert.AreEqual(4, mfRange.GetIsotopeCountMax(builder.NewIsotope("N")));
Assert.AreEqual(2, mfRange.GetIsotopeCountMin(builder.NewIsotope("O")));
Assert.AreEqual(7, mfRange.GetIsotopeCountMax(builder.NewIsotope("O")));
}
public void TestContains_IMolecularFormulaSet_IMolecularFormula()
{
var mf1 = new MolecularFormula();
mf1.Add(builder.NewIsotope("C"), 4);
mf1.Add(builder.NewIsotope("H"), 12);
mf1.Add(builder.NewIsotope("N"), 1);
mf1.Add(builder.NewIsotope("O"), 4);
var mf3 = new MolecularFormula();
mf3.Add(builder.NewIsotope("C"), 9);
mf3.Add(builder.NewIsotope("H"), 5);
mf3.Add(builder.NewIsotope("O"), 7);
var formulaSet = new MolecularFormulaSet
{
mf1,
mf3
};
var mf2 = new MolecularFormula();
mf2.Add(builder.NewIsotope("C"), 4);
mf2.Add(builder.NewIsotope("H"), 12);
mf2.Add(builder.NewIsotope("N"), 1);
mf2.Add(builder.NewIsotope("O"), 4);
var mf4 = new MolecularFormula();
mf4.Add(builder.NewIsotope("C"), 4);
var hyd = builder.NewIsotope("H");
hyd.ExactMass = 2.0032342;
mf4.Add(hyd, 12);
mf4.Add(builder.NewIsotope("N"), 1);
mf4.Add(builder.NewIsotope("O"), 4);
Assert.IsTrue(MolecularFormulaSetManipulator.Contains(formulaSet, mf2));
Assert.IsFalse(MolecularFormulaSetManipulator.Contains(formulaSet, mf4));
}
public void TestGetMinOccurrenceElements_IMolecularFormulaSet()
{
var mf1 = new MolecularFormula(); /* C4H12NO4 */
mf1.Add(builder.NewIsotope("C"), 4);
mf1.Add(builder.NewIsotope("H"), 12);
mf1.Add(builder.NewIsotope("N"), 1);
mf1.Add(builder.NewIsotope("O"), 4);
var mf2 = new MolecularFormula(); /* C7H20N4O2 */
mf2.Add(builder.NewIsotope("C"), 7);
mf2.Add(builder.NewIsotope("H"), 20);
mf2.Add(builder.NewIsotope("N"), 4);
mf2.Add(builder.NewIsotope("O"), 2);
var mf3 = new MolecularFormula(); /* C9H5O7 */
mf3.Add(builder.NewIsotope("C"), 9);
mf3.Add(builder.NewIsotope("H"), 5);
mf3.Add(builder.NewIsotope("O"), 7);
var mfSet = new MolecularFormulaSet
{
mf1,
mf2,
mf3
};
var molecularFormula = MolecularFormulaSetManipulator.GetMinOccurrenceElements(mfSet);
/* Result: C4H5NO2 */
Assert.AreEqual(12, MolecularFormulaManipulator.GetAtomCount(molecularFormula));
Assert.AreEqual(4, molecularFormula.Isotopes.Count());
Assert.AreEqual(4, molecularFormula.GetCount(builder.NewIsotope("C")));
Assert.AreEqual(5, molecularFormula.GetCount(builder.NewIsotope("H")));
Assert.AreEqual(1, molecularFormula.GetCount(builder.NewIsotope("N")));
Assert.AreEqual(2, molecularFormula.GetCount(builder.NewIsotope("O")));
}
public void TestRemove_3()
{
var formulaMin = new MolecularFormula();
formulaMin.Add(builder.NewIsotope("C"), 1);
formulaMin.Add(builder.NewIsotope("H"), 1);
formulaMin.Add(builder.NewIsotope("N"), 1);
var formulaMax = new MolecularFormula();
formulaMax.Add(builder.NewIsotope("C"), 4);
formulaMax.Add(builder.NewIsotope("H"), 12);
formulaMax.Add(builder.NewIsotope("N"), 2);
var mf1 = new MolecularFormula();
mf1.Add(builder.NewIsotope("C"), 3);
mf1.Add(builder.NewIsotope("H"), 10);
mf1.Add(builder.NewIsotope("N"), 1);
var mf2 = new MolecularFormula();
mf2.Add(builder.NewIsotope("C"), 1);
mf2.Add(builder.NewIsotope("H"), 1);
mf2.Add(builder.NewIsotope("O"), 1);
var formulaSet = new MolecularFormulaSet
{
mf1,
mf2
};
var newMFSet = MolecularFormulaSetManipulator.Remove(formulaSet, formulaMin, formulaMax);
/* the mf2 is excluded from the limits. It doesn't contain N */
Assert.AreEqual(1, newMFSet.Count());
Assert.AreEqual(MolecularFormulaManipulator.GetString(mf1),
MolecularFormulaManipulator.GetString(newMFSet[0]));
}
public void TestMolecularFormulaSet_IMolecularFormula()
{
IMolecularFormulaSet mfS = new MolecularFormulaSet(Builder.NewMolecularFormula());
Assert.AreEqual(1, mfS.Count);
}
public void TestMolecularFormulaSet()
{
IMolecularFormulaSet mfS = new MolecularFormulaSet();
Assert.IsNotNull(mfS);
}
