public void TestAddStereo0D()
{
NInchiStructure structure = new NInchiStructure();
Assert.AreEqual(0, structure.Stereos.Count);
structure.Stereos.Add(TestNInchiStereo0D.GetTestStereo0D());
Assert.AreEqual(1, structure.Stereos.Count);
}
public void TestAddBond()
{
NInchiStructure structure = new NInchiStructure();
Assert.AreEqual(0, structure.Bonds.Count);
structure.Bonds.Add(TestNInchiBond.GetTestBond());
Assert.AreEqual(1, structure.Bonds.Count);
}
public void TestAddAtom()
{
NInchiStructure structure = new NInchiStructure();
Assert.AreEqual(0, structure.Atoms.Count);
structure.Atoms.Add(TestNInchiAtom.GetNewTestAtom());
Assert.AreEqual(1, structure.Atoms.Count);
}
public void TestGetStereo0D()
{
NInchiStructure structure = new NInchiStructure();
NInchiStereo0D stereo = TestNInchiStereo0D.GetTestStereo0D();
structure.Stereos.Add(stereo);
Assert.AreEqual(stereo, structure.Stereos[0]);
}
public void TestGetBond()
{
NInchiStructure structure = new NInchiStructure();
NInchiBond bond = TestNInchiBond.GetTestBond();
structure.Bonds.Add(bond);
Assert.AreEqual(bond, structure.Bonds[0]);
}
public void TestGetAtom()
{
NInchiStructure structure = new NInchiStructure();
NInchiAtom atom = TestNInchiAtom.GetNewTestAtom();
structure.Atoms.Add(atom);
Assert.AreEqual(atom, structure.Atoms[0]);
}
private static void CreateAtoms(NInchiStructure output, int numatoms, IntPtr intPtrAtoms)
{
var iatoms = (Inchi_Atom *)intPtrAtoms.ToPointer();
for (int i = 0; i < numatoms; i++)
{
Inchi_Atom iatom = iatoms[i];
var natom = new NInchiAtom(iatom.X, iatom.Y, iatom.Z, new string(iatom.elname))
{
Charge = iatom.charge,
Radical = (INCHI_RADICAL)iatom.radical,
ImplicitH = iatom.num_iso_H[0],
ImplicitProtium = iatom.num_iso_H[1],
ImplicitDeuterium = iatom.num_iso_H[2],
ImplicitTritium = iatom.num_iso_H[3],
IsotopicMass = iatom.isotopic_mass
};
output.Atoms.Add(natom);
}
}
private static void CreateStereos(NInchiStructure output, int numstereo, IntPtr intPtrStereos)
{
var istereos = (Inchi_Stereo0D *)intPtrStereos.ToPointer();
for (int i = 0; i < numstereo; i++)
{
// jobject atC, an0, an1, an2, an3, stereo;
Inchi_Stereo0D istereo = istereos[i];
NInchiAtom atC = null;
if (istereo.central_atom != NO_ATOM)
{
atC = output.Atoms[istereo.central_atom];
}
var an0 = output.Atoms[istereo.neighbor[0]];
var an1 = output.Atoms[istereo.neighbor[1]];
var an2 = output.Atoms[istereo.neighbor[2]];
var an3 = output.Atoms[istereo.neighbor[3]];
var stereo = new NInchiStereo0D(atC, an0, an1, an2, an3, (INCHI_STEREOTYPE)istereo.type, (INCHI_PARITY)istereo.parity);
output.Stereos.Add(stereo);
}
}
private static void CreateBonds(NInchiStructure output, int numatoms, IntPtr intPtrAtoms)
{
var iatoms = (Inchi_Atom *)intPtrAtoms.ToPointer();
for (int i = 0; i < numatoms; i++)
{
Inchi_Atom iatom = iatoms[i];
int numbonds = iatom.num_bonds;
if (numbonds > 0)
{
var atO = output.Atoms[i];
for (int j = 0; j < numbonds; j++)
{
/* Bonds get recorded twice, so only pick one direction... */
if (iatom.neighbor[j] < i)
{
var atT = output.Atoms[iatom.neighbor[j]];
var nbond = new NInchiBond(atO, atT, (INCHI_BOND_TYPE)iatom.bond_type[j], (INCHI_BOND_STEREO)iatom.bond_stereo[j]);
output.Bonds.Add(nbond);
}
}
}
}
}
public void SetStructure(NInchiStructure structure)
{
this.Atoms = structure.Atoms;
this.Bonds = structure.Bonds;
this.Stereos = structure.Stereos;
}
/// <summary>
/// Constructor.
/// </summary>
public NInchiInput(NInchiStructure struct_, string opts)
: this(opts)
{
SetStructure(struct_);
}
/// <summary>
/// Constructor.
/// </summary>
public NInchiInput(NInchiStructure struct_)
: this()
{
SetStructure(struct_);
}