void Action_Dihedral::Print() {
if (range360_) {
DataSet_double* ds = (DataSet_double*)dih_;
for (int i = 0; i < ds->Size(); i++) {
if ( (*ds)[i] < 0.0 )
(*ds)[i] += 360.0;
}
}
}
int KDE::CalcKDE(DataSet_double& Out, DataSet_1D const& Pdata,
std::vector<double> const& Increments,
HistBin const& Xdim, double bandwidth) const
{
int inSize = (int)Pdata.Size();
// Allocate output set, set all to zero.
Out.Zero( Xdim.Bins() );
Out.SetDim( Dimension::X, Xdim );
int outSize = (int)Out.Size();
int frame, bin;
double increment, val;
double total = 0.0;
# ifdef _OPENMP
int original_num_threads;
# pragma omp parallel
{
# pragma omp master
{
original_num_threads = omp_get_num_threads();
}
}
// Ensure we only execute with the desired number of threads
if (numthreads_ < original_num_threads)
omp_set_num_threads( numthreads_ );
# endif
// Calculate KDE, loop over input data
# ifdef _OPENMP
int mythread;
double **P_thread;
# pragma omp parallel private(frame, bin, val, increment, mythread) reduction(+:total)
{
mythread = omp_get_thread_num();
// Prevent race conditions by giving each thread its own histogram
# pragma omp master
{
P_thread = new double*[ numthreads_ ];
for (int nt = 0; nt < numthreads_; nt++) {
P_thread[nt] = new double[ outSize ];
std::fill(P_thread[nt], P_thread[nt] + outSize, 0.0);
}
}
# pragma omp barrier
# pragma omp for
# endif
for (frame = 0; frame < inSize; frame++) {
val = Pdata.Dval(frame);
increment = Increments[frame];
total += increment;
// Apply kernel across histogram
for (bin = 0; bin < outSize; bin++)
# ifdef _OPENMP
P_thread[mythread][bin] +=
# else
Out[bin] +=
# endif
(increment * (this->*Kernel_)( (Xdim.Coord(bin) - val) / bandwidth ));
}
# ifdef _OPENMP
} // END parallel block
// Combine results from each thread histogram into Out
for (int i = 0; i < numthreads_; i++) {
for (int j = 0; j < outSize; j++)
Out[j] += P_thread[i][j];
delete[] P_thread[i];
}
delete[] P_thread;
// Restore original number of threads
if (original_num_threads != numthreads_)
omp_set_num_threads( original_num_threads );
# endif
// Normalize
for (unsigned int j = 0; j < Out.Size(); j++)
Out[j] /= (total * bandwidth);
return 0;
}