public static bool AreEqual(ParticleInfo part1, ParticleInfo part2, bool exact, AtomsReordering reordering = null)
{
// compare by hashes
if (exact)
{
if (part1.structureHashExact != 0 & part2.structureHashExact != 0) // only if hashes are already calculated
{
if (part1.structureHashExact != part2.structureHashExact)
{
return(false);
}
}
}
else
{
if (part1.structureHash != 0 & part2.structureHash != 0) // only if hashes are already calculated
{
if (part1.structureHash != part2.structureHash)
{
return(false);
}
}
}
// init particles and compare the rest
var atoms1 = part1.atoms;
var atoms2 = part2.atoms;
if (atoms1.Count != atoms2.Count)
{
return(false);
}
if (part1.bonds.Count != part2.bonds.Count)
{
return(false);
}
// compare by molecular formula
var a1hash = ParticleInfo.GetAtomsHash(atoms1);
var a2hash = ParticleInfo.GetAtomsHash(atoms2);
if (a1hash != a2hash)
{
return(false);
}
// compare by topology
_atomsList.Clear();
for (int i = 0; i < part1.atoms.Count; i++)
{
_atomsList.Add(part1.atoms[i].element);
}
return(AreEqual(_atomsList, part1.bonds, part2, exact, reordering, false));
}
public static uint GetStructureHash(ParticleInfo particle, bool exact, AtomsReordering reordering = null)
{
if (particle.atoms.Count == 0)
{
return(0);
}
var gr = new ParticleGraphProto(particle, exact, rHashes);
int variant = reordering == null ? 0 : reordering.selectedReordering;
int total;
var hash = GetHashInner(gr, variant, out total);
if (reordering != null)
{
reordering.totalReorderings = total;
BuildReorderingArray(gr, reordering.reordering);
}
return(hash);
}
public static bool AreEqual(List <Element> atms, List <BondInfo> bonds, ParticleInfo part2, bool exact, AtomsReordering reordering = null, bool checkMolecularFormula = true)
{
var atoms2 = part2.atoms;
if (atms.Count != atoms2.Count)
{
return(false);
}
if (bonds.Count != part2.bonds.Count)
{
return(false);
}
if (checkMolecularFormula)
{
// compare by molecular formula
var a1hash = ParticleInfo.GetAtomsHash(atms);
var a2hash = ParticleInfo.GetAtomsHash(atoms2);
if (a1hash != a2hash)
{
return(false);
}
}
// compare by hashes
var p1hash = GetStructureHash(atms, bonds, exact, _reorderingList);
if (exact && p1hash != part2.structureHashExact & part2.structureHashExact != 0)
{
return(false);
}
if (!exact && p1hash != part2.structureHash & part2.structureHash != 0)
{
return(false);
}
if (reordering == null)
{
reordering = _reordering1;
}
if (reordering.reordering == null)
{
reordering.reordering = _reorderingList2;
}
reordering.reordering.Clear();
var p2hash = GetStructureHash(part2, exact, reordering);
if (p1hash != p2hash)
{
return(false);
}
var rr = reordering.reordering;
CombineReorderings(rr, _reorderingList);
// compare each atom and bond, to be exactly sure the particles are equal
for (int i = atms.Count - 1; i >= 0; i--)
{
if (atms[i] != atoms2[rr[i]].element)
{
return(false);
}
}
#if COMPARE_BONDS
// bonds comparison is not necessary - hash almost guarantees correct bonds
var pbonds = part2.bonds;
int maxBonds = bonds.Count - 1;
for (int i = maxBonds; i >= 0;)
{
var b = bonds[i];
int indx1 = rr[b.atom1];
int indx2 = rr[b.atom2];
for (int j = maxBonds; j >= 0; j--)
{
var b2 = pbonds[j];
if (b2.atom1 == indx1 & b2.atom2 == indx2)
{
goto bond_found;
}
if (b2.atom1 == indx2 & b2.atom2 == indx1)
{
goto bond_found;
}
}
return(false);
bond_found:
i--;
}
#endif
return(true);
}
