public HessMatrix SubMatrixByAtomsImpl
(bool ignNegIdx // [false]
, IList <int> idxColAtoms
, IList <int> idxRowAtoms
, bool bCloneBlock
, bool parallel = false
)
{
Dictionary <int, int[]> col_idx2nidx = new Dictionary <int, int[]>();
HashSet <int> col_idxs = new HashSet <int>();
for (int nidx = 0; nidx < idxColAtoms.Count; nidx++)
{
int idx = idxColAtoms[nidx];
if (idx < 0)
{
if (ignNegIdx)
{
continue;
}
throw new IndexOutOfRangeException();
}
if (col_idx2nidx.ContainsKey(idx) == false)
{
col_idx2nidx.Add(idx, new int[0]);
}
col_idx2nidx[idx] = col_idx2nidx[idx].HAdd(nidx);
col_idxs.Add(idx);
}
Dictionary <int, int[]> row_idx2nidx = new Dictionary <int, int[]>();
for (int nidx = 0; nidx < idxRowAtoms.Count; nidx++)
{
int idx = idxRowAtoms[nidx];
if (idx < 0)
{
if (ignNegIdx)
{
continue;
}
throw new IndexOutOfRangeException();
}
if (row_idx2nidx.ContainsKey(idx) == false)
{
row_idx2nidx.Add(idx, new int[0]);
}
row_idx2nidx[idx] = row_idx2nidx[idx].HAdd(nidx);
}
HessMatrix nhess = Zeros(idxColAtoms.Count * 3, idxRowAtoms.Count * 3);
{
Action <ValueTuple <int, int, MatrixByArr> > func = delegate(ValueTuple <int, int, MatrixByArr> bc_br_bval)
{
int bc = bc_br_bval.Item1; if (col_idx2nidx.ContainsKey(bc) == false)
{
return;
}
int br = bc_br_bval.Item2; if (row_idx2nidx.ContainsKey(br) == false)
{
return;
}
var bval = bc_br_bval.Item3;
if (bCloneBlock)
{
foreach (int nbc in col_idx2nidx[bc])
{
foreach (int nbr in row_idx2nidx[br])
{
lock (nhess)
nhess.SetBlock(nbc, nbr, bval.CloneT());
}
}
}
else
{
foreach (int nbc in col_idx2nidx[bc])
{
foreach (int nbr in row_idx2nidx[br])
{
lock (nhess)
nhess.SetBlock(nbc, nbr, bval);
}
}
}
};
if (parallel)
{
Parallel.ForEach(EnumBlocksInCols(col_idxs.ToArray()), func);
}
else
{
foreach (var bc_br_bval in EnumBlocksInCols(col_idxs.ToArray()))
{
func(bc_br_bval);
}
}
}
if (SubMatrixByAtomsImpl_selftest2)
{
SubMatrixByAtomsImpl_selftest2 = false;
HessMatrix tnhess = SubMatrixByAtomsImpl0(idxColAtoms, idxRowAtoms);
HDebug.Assert(HessMatrix.HessMatrixSparseEqual(nhess, tnhess));
//////////////////////////////////////////
Matrix thess1 = new double[, ] {
{ 0, 1, 2, 3, 4, 5 }
, { 1, 2, 3, 4, 5, 6 }
, { 2, 3, 4, 5, 6, 7 }
, { 3, 4, 5, 6, 7, 8 }
, { 4, 5, 6, 7, 8, 9 }
, { 5, 6, 7, 8, 9, 0 }
};
HessMatrix thess2 = HessMatrixDense.FromMatrix(thess1);
HessMatrix thess3 = thess2.SubMatrixByAtomsImpl(false, new int[] { 0 }, new int[] { 1 }, true);
Matrix thess4 = new double[, ] {
{ 3, 4, 5 }
, { 4, 5, 6 }
, { 5, 6, 7 }
};
HDebug.AssertToleranceMatrix(0, thess3 - thess4);
}
return(nhess);
}
