void export_cube_base::perform(const std::string &name,
const std::string &desc, const mat &data) {
static const char method[] = "add(const std::string &, "
"const std::string &, const mat &)";
if (data.n_rows != data.n_cols) {
libwfa_exception(k_clazz, method, __FILE__, __LINE__, "data");
}
if (m_dms.find(name) != m_dms.end()) {
libwfa_exception(k_clazz, method, __FILE__, __LINE__, name.c_str());
}
dm_data *ptr = new dm_data(desc, data);
m_dms.insert(dm_list::value_type(name, ptr));
if (m_nmax != 0 && m_dms.size() + m_orbs.size() > m_nmax) do_export();
}
void selector::select(size_t i) {
if (i >= m_ntotal) return;
#ifdef LIBWFA_DEBUG
if (m_indexes.count(i) != 0) {
throw libwfa_exception("selector", "select(size_t)",
__FILE__, __LINE__, "Already selected.");
}
#endif
m_indexes[i] = m_cur++;
}
void export_cube_base::perform(const std::string &name,
const std::string &desc, const std::vector<size_t> &idx,
const mat &vecs) {
static const char method[] =
"add(const std::string &, const std::string &, "
"const std::vector<size_t> &, const mat &)";
if (idx.size() != vecs.n_cols) {
libwfa_exception(k_clazz, method, __FILE__, __LINE__, "idx");
}
if (m_orbs.find(name) != m_orbs.end()) {
libwfa_exception(k_clazz, method, __FILE__, __LINE__, name.c_str());
}
orb_data *ptr = new orb_data(desc, idx, vecs);
m_orbs.insert(orb_list::value_type(name, ptr));
if (m_nmax != 0 && m_dms.size() + m_orbs.size() > m_nmax) do_export();
}
void pop_data::print(std::ostream &out, const std::vector<std::string> &l,
size_t cw, size_t prec, size_t off) const {
if (m_sets.size() == 0) return;
// Check if all data sets have the correct size
for (iterator i = m_sets.begin(); i != m_sets.end(); i++) {
if (l.size() != i->data.size()) {
throw libwfa_exception("pop_data", "print(...) const",
__FILE__, __LINE__, "Length of population data.");
}
}
// Compute max width of an index number
size_t nw1 = 0, nl = l.size();
while (nl != 0) { nl /= 10; nw1++; }
// Compute max width of a label
size_t nw2 = 0;
for (std::vector<std::string>::const_iterator i = l.begin();
i != l.end(); i++) {
nw2 = std::max(nw2, i->size());
}
// Compute width of initial columns
size_t nw = nw1 + nw2 + 1;
nw = std::max(nw, (size_t) 4);
std::string os1(off, ' '), os2(nw - (nw1 + nw2 + 1) + off, ' ');
// Reduce column width, if total width is wider than 80 characters
size_t maxwidth = 80;
size_t mincolwidth = prec + 4;
size_t width = off + nw + cw * m_sets.size();
while (width > maxwidth && cw > mincolwidth) {
width -= m_sets.size();
cw--;
}
// Print header
out << std::right << std::fixed << std::setprecision(prec);
out << os1 << std::setw(nw) << "Atom";
for (pop_data::iterator i = m_sets.begin(); i != m_sets.end(); i++) {
out << std::setw(cw) << i->name;
}
out << std::endl;
out << os1 << std::string(width - off, '-') << std::endl;
arma::vec total(m_sets.size(), arma::fill::zeros);
for (size_t i = 0, j = 1; i != l.size(); i++, j++) {
out << os2 << std::setw(nw1) << j;
out << " " << std::setw(nw2) << l[i];
size_t k = 0;
for (iterator kk = m_sets.begin(); kk != m_sets.end(); k++, kk++) {
total(k) += kk->data(i);
out << std::setw(cw) << kk->data(i);
}
out << std::endl;
}
// sum
out << os1 << std::string(width - off, '-') << std::endl;
out << std::right;
out << os1 << std::setw(nw) << "Sum:";
for (size_t i = 0; i < total.size(); i++)
out << std::setw(cw) << total(i);
out << std::endl;
}
