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Setting up new function implement a stopping criterion for volume calculations.

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This commit is contained in:
Patrick Shriwise 2019-10-05 01:14:27 -05:00
parent 87541e969c
commit 130b7a5eeb
2 changed files with 65 additions and 2 deletions
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38
src/volume_calc.cpp
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@ -71,7 +71,40 @@ VolumeCalculation::VolumeCalculation(pugi::xml_node node)
}
std::vector<VolumeCalculation::Result> VolumeCalculation::execute() const
std::vector<VolumeCalculation::Result> VolumeCalculation::execute() const {
std::vector<VolumeCalculation::Result> results;
size_t offset = 0;
results = _execute(offset);
offset += n_samples_;
double max_err = -INFTY;
for (int i = 0; i < results.size(); i++) {
max_err = std::max(max_err, results[i].volume[1]);
}
double error_limit = 1E-05;
int iters = 1;
while (max_err > error_limit) {
std::cout << "Iter " << iters++ << std::endl;
std::vector<VolumeCalculation::Result> tmp = _execute(offset);
max_err = -INFTY;
for (int i = 0; i < results.size(); i++) {
auto& result = results[i];
result += tmp[i];
max_err = std::max(max_err, result.volume[1]);
}
offset += n_samples_;
std::cout << "Max error: " << max_err << std::endl;
}
return results;
}
std::vector<VolumeCalculation::Result> VolumeCalculation::_execute(size_t seed_offset) const
{
// Shared data that is collected from all threads
int n = domain_ids_.size();
@ -102,7 +135,7 @@ std::vector<VolumeCalculation::Result> VolumeCalculation::execute() const
// Sample locations and count hits
#pragma omp for
for (int i = i_start; i < i_end; i++) {
set_particle_seed(i);
set_particle_seed(seed_offset + i);
p.n_coord_ = 1;
Position xi {prn(), prn(), prn()};
@ -248,6 +281,7 @@ std::vector<VolumeCalculation::Result> VolumeCalculation::execute() const
result.volume[0] = static_cast<double>(total_hits) / n_samples_ * volume_sample;
result.volume[1] = std::sqrt(result.volume[0]
* (volume_sample - result.volume[0]) / n_samples_);
result.num_samples = n_samples_;
for (int j = 0; j < n_nuc; ++j) {
// Determine total number of atoms. At this point, we have values in