/// <summary>
/// is two space groups same or not
/// </summary>
/// <param name="spaceGroup1"></param>
/// <param name="spaceGroup2"></param>
/// <returns></returns>
public int CompareTwoSpaceGroups(string spaceGroup1, string spaceGroup2)
{
SpaceGroupSymmetryMatrices sgMatrices1 = FindSpaceGroupMatrices(spaceGroup1);
SpaceGroupSymmetryMatrices sgMatrices2 = FindSpaceGroupMatrices(spaceGroup2);
return(CompareTwoSpaceGroups(sgMatrices1, sgMatrices2));
}
/// <summary>
///
/// </summary>
/// <param name="spaceGroup1"></param>
/// <param name="spaceGroup2"></param>
/// <returns></returns>
private int CompareTwoSpaceGroups(SpaceGroupSymmetryMatrices spaceGroup1,
SpaceGroupSymmetryMatrices spaceGroup2)
{
if (spaceGroup1 == null || spaceGroup2 == null)
{
return(-1);
}
SymOpMatrix[] symOpList1 = spaceGroup1.SymmetryOpList;
SymOpMatrix[] symOpList2 = spaceGroup2.SymmetryOpList;
int sameSymOpsCount = 0;
foreach (SymOpMatrix symOp1 in symOpList1)
{
foreach (SymOpMatrix symOp2 in symOpList2)
{
if (AreSymOpMatricesSame(symOp1, symOp2))
{
sameSymOpsCount++;
break;
}
}
}
if (symOpList1.Length == symOpList2.Length)
{
if (sameSymOpsCount == symOpList1.Length)
{
// same space groups
return(0);
}
else
{
// different space groups
return(-1);
}
}
else
{
// space group 1 is a subset
if (sameSymOpsCount == symOpList1.Length)
{
return(1);
}
// space group 1 is a superset
else if (sameSymOpsCount == symOpList2.Length)
{
return(2);
}
else
{
// different
return(-1);
}
}
}
/// <summary>
/// add symmetry operators of a space group
/// </summary>
/// <param name="symMatricesInSg"></param>
public void Add(SpaceGroupSymmetryMatrices symMatricesInSg)
{
symOpsInSpaceGroupList.Add(symMatricesInSg);
}