Verified Commit c8234ec0 authored by Tobias WEBER's avatar Tobias WEBER
Browse files

centring operators

parent 2bb7f73d
......@@ -343,7 +343,6 @@ find_matching_sgs(
{
std::vector<t_vec> posFinal = tl2::keep_atoms_in_uc<t_vec, t_real>(_posFinal);
std::vector<std::tuple<int, std::string, std::vector<t_mat>>> matchingSGs;
auto sgs = get_sgs<t_mat, t_real>();
......@@ -355,7 +354,8 @@ find_matching_sgs(
for(const t_vec& pos : posInit)
{
std::vector<t_vec> newpos = tl2::apply_ops_hom<t_vec, t_mat, t_real>(pos, sgOps, eps);
std::vector<t_vec> newpos =
tl2::apply_ops_hom<t_vec, t_mat, t_real>(pos, sgOps, eps);
generatedpos.insert(generatedpos.end(), newpos.begin(), newpos.end());
}
......
......@@ -142,6 +142,15 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
{
m_comboSG->addItem(descr.c_str(), m_comboSG->count());
m_SGops.emplace_back(std::move(ops));
// determine centring ops
std::vector<t_mat> ops_centr;
for(const t_mat& op : ops)
{
if(hom_is_centering<t_mat>(op, g_eps))
ops_centr.push_back(op);
}
m_SGops.emplace_back(std::move(ops_centr));
}
......
......@@ -120,7 +120,7 @@ protected:
QLineEdit *m_editGamma = nullptr;
QComboBox *m_comboSG = nullptr;
std::vector<std::vector<t_mat>> m_SGops;
std::vector<std::vector<t_mat>> m_SGops, m_SGops_centr;
QSpinBox *m_maxBZ = nullptr;
QCheckBox *m_RemoveZeroes = nullptr;
......
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