public void Should_contain_the_same_atoms(string symbol1, string symbol2)
{
var compound1 = ChemicalCompound.New(symbol1);
var compound2 = ChemicalCompound.New(symbol2);
Assert.True(compound1.AreIsomers(compound2));
}
public ActionResult Save(ChemicalCompound chemicalCompound)
{
if (!ModelState.IsValid)
{
var model = new ChemicalViewModel
{
ChemicalTypes = _context.ChemicalTypes.ToList(),
ChemicalCompound = chemicalCompound
};
return(View("New", model));
}
if (chemicalCompound.Id == 0)
{
_context.ChemicalCompounds.Add(chemicalCompound);
}
else
{
var compoundInDb = _context.ChemicalCompounds.SingleOrDefault(c => c.Id == chemicalCompound.Id);
compoundInDb.Name = chemicalCompound.Name;
compoundInDb.ChemicalTypeId = chemicalCompound.ChemicalTypeId;
compoundInDb.ChemicalSymbol = chemicalCompound.ChemicalSymbol;
}
_context.SaveChanges();
return(RedirectToAction("AllChemicallCompounds", "ChemicalCompounds"));
}
public void Check_molecule_properties(string compoundSymbol, bool isHomonuclear, bool isHeteronuclear, bool isDiatomic)
{
var compound = ChemicalCompound.New(compoundSymbol, "");
Assert.Equal(compound.IsHomonuclear, isHomonuclear);
Assert.Equal(compound.IsHeteronuclear, isHeteronuclear);
Assert.Equal(compound.IsDiatomic, isDiatomic);
}
public void Should_calculate_electrons_neutrons_protons_for_CompoundStack(string compoundSymbol, int electrons, int neutrons, int protons, int atoms)
{
var compound = ChemicalCompound.New(compoundSymbol);
Assert.Equal(compound.GetTotalElectronsCount(), electrons);
Assert.Equal(compound.GetTotalNeutronsCount(), neutrons);
Assert.Equal(compound.GetTotalProtonsCount(), protons);
Assert.Equal(compound.GetAtoms().Count(), atoms);
}
public virtual string Write(ChemicalCompound input)
{
var builder = new StringBuilder();
if (input.StructureTree.Count > 1)
{
builder.Append(input.StructureTree.Count);
}
WriteTree(builder, input.StructureTree);
return(builder.ToString());
}
public virtual ChemicalCompound Read(string input)
{
var compound = new ChemicalCompound(input);
compound.StructureTree.IncreaseStackSize();
InnerStacks.Clear();
InnerStacks.Push(compound.StructureTree);
var index = 0;
ReadTree(input, compound.StructureTree, ref index);
return(compound);
}
public void Should_contain_phenyl_group(string compoundSymbol, bool hasPhenylGroup)
{
var compound = ChemicalCompound.New(compoundSymbol);
Assert.Equal(compound.HasPhenylGroup, hasPhenylGroup);
}
public void Should_contain_hydroxy_group(string compoundSymbol, bool hasHydroxyGroup)
{
var compound = ChemicalCompound.New(compoundSymbol);
Assert.Equal(compound.HasHydroxyGroup, hasHydroxyGroup);
}
public void Should_be_an_organic_compound(string compoundSymbol, bool isOrganic)
{
var compound = ChemicalCompound.New(compoundSymbol);
Assert.Equal(compound.IsOrganic, isOrganic);
}
