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Reduce changes in libdssp

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This commit is contained in:
Maarten L. Hekkelman
2025-05-14 11:41:47 +02:00
parent 5218294347
commit 127502d384
4 changed files with 45 additions and 38 deletions
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24
python-module/dssp-python-plugin.cpp
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@@ -16,6 +16,12 @@ struct statistics_wrapper
dssp::statistics m_stats;
};
enum class ladder_direction_type
{
parallel,
antiparallel
};
struct residue_info_wrapper
{
};
@@ -193,19 +199,21 @@ struct to_python_partner
struct to_python_bridge_partner
{
static PyObject *convert(const std::tuple<dssp::residue_info, int, dssp::ladder_direction_type> &v)
static PyObject *convert(const std::tuple<dssp::residue_info, int, bool> &v)
{
if (auto &[ri, nr, direction] = v; ri)
if (auto &[ri, nr, parallel] = v; ri)
{
boost::python::type_info iv = boost::python::type_id<dssp::residue_info>();
const boost::python::converter::registration* cv = boost::python::converter::registry::query(iv);
assert(cv != nullptr);
boost::python::type_info dv = boost::python::type_id<dssp::ladder_direction_type>();
boost::python::type_info dv = boost::python::type_id<ladder_direction_type>();
const boost::python::converter::registration* ev = boost::python::converter::registry::query(dv);
assert(ev != nullptr);
auto c = cv->to_python(&ri);
ladder_direction_type direction = parallel ? ladder_direction_type::parallel : ladder_direction_type::antiparallel;
auto e = ev->to_python(&direction);
return boost::python::incref(boost::python::make_tuple(
@@ -235,7 +243,7 @@ BOOST_PYTHON_MODULE(mkdssp)
to_python_converter<std::vector<float>, to_python_list_of_floats>();
to_python_converter<std::tuple<float, float, float>, to_python_point>();
to_python_converter<std::tuple<dssp::residue_info, double>, to_python_partner>();
to_python_converter<std::tuple<dssp::residue_info, int, dssp::ladder_direction_type>, to_python_bridge_partner>();
to_python_converter<std::tuple<dssp::residue_info, int, bool>, to_python_bridge_partner>();
enum_<dssp::structure_type>("structure_type")
.value("Loop", dssp::structure_type::Loop)
@@ -261,9 +269,9 @@ BOOST_PYTHON_MODULE(mkdssp)
.value("StartAndEnd", dssp::helix_position_type::StartAndEnd)
.value("Middle", dssp::helix_position_type::Middle);
enum_<dssp::ladder_direction_type>("ladder_direction_type")
.value("parallel", dssp::ladder_direction_type::parallel)
.value("anti_parallel", dssp::ladder_direction_type::antiparallel);
enum_<ladder_direction_type>("ladder_direction_type")
.value("parallel", ladder_direction_type::parallel)
.value("anti_parallel", ladder_direction_type::antiparallel);
enum_<dssp::chain_break_type>("chain_break_type")
.value("None", dssp::chain_break_type::None)
@@ -299,7 +307,7 @@ BOOST_PYTHON_MODULE(mkdssp)
.add_property("is_pre_pro", &dssp::residue_info::is_pre_pro)
.add_property("is_cis", &dssp::residue_info::is_cis)
.add_property("chiral_volume", &dssp::residue_info::chiral_volume)
.add_property("chi", &dssp::residue_info::chi)
.add_property("chi", &dssp::residue_info::chis)
.add_property("ca_location", &dssp::residue_info::ca_location)
.add_property("chain_break", &dssp::residue_info::chain_break)
.add_property("nr", &dssp::residue_info::nr)