public void initializeBspf()
{
if (bspf == null)
{
//long timeBegin = 0;
//if (showRebondTimes)
// timeBegin = (System.DateTime.Now.Ticks - 621355968000000000) / 10000;
bspf = new Bspf(3);
if (MIX_BSPT_ORDER)
{
System.Console.Out.WriteLine("mixing bspt order");
int stride = 3;
int step = (atomCount + stride - 1) / stride;
for (int i = 0; i < step; ++i)
for (int j = 0; j < stride; ++j)
{
int k = i * stride + j;
if (k >= atomCount)
continue;
Atom atom = atoms[k];
if (!atom.Deleted)
bspf.addTuple(atom.modelIndex, atom);
}
}
else
{
for (int i = atomCount; --i >= 0; )
{
Atom atom = atoms[i];
if (!atom.Deleted)
bspf.addTuple(atom.modelIndex, atom);
}
}
//if (showRebondTimes)
//{
// long timeEnd = (System.DateTime.Now.Ticks - 621355968000000000) / 10000;
// System.Console.Out.WriteLine("time to build bspf=" + (timeEnd - timeBegin) + " ms");
// bspf.stats();
// // bspf.dump();
//}
}
}
private void clearBspf()
{
bspf = null;
}