pub_soft/dssp
3
0
Fork 0
mirror of https://github.com/PDB-REDO/dssp.git synced 2026-06-04 13:44:21 +08:00
Code Issues Packages Projects Releases Wiki Activity

Require boost 1.84 or higher for numpy 2

Browse Source 
Fix interface to be more compliant with standard concepts
This commit is contained in:
Maarten L. Hekkelman
2026-01-27 11:39:55 +01:00
parent ab92b66349
commit 171ca99ad3
9 changed files with 198 additions and 148 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
python-module/dssp-python-plugin.cpp
View File

@@ -2,6 +2,7 @@
#include <Python.h>
#include <dssp.hpp>
#include <memory>
struct statistics_wrapper
{
@@ -42,7 +43,7 @@ class dssp_wrapper
std::istream is(&buffer);
auto f = cif::pdb::read(is);
m_dssp.reset(new dssp(f.front(), model_nr, min_poly_proline_stretch_length, calculateSurfaceAccessibility));
m_dssp = std::make_shared<dssp>(f.front(), model_nr, min_poly_proline_stretch_length, calculateSurfaceAccessibility);
}
dssp_wrapper(const dssp_wrapper &) = default;
@@ -83,7 +84,7 @@ class dssp_wrapper
iterator(const iterator &i) = default;
iterator &operator=(const iterator &i) = default;
reference operator*() { return residue_info_handle(m_current); }
reference operator*() { return {m_current}; }
pointer operator->() { return &m_current; }
iterator &operator++()
@@ -126,12 +127,12 @@ class dssp_wrapper
// Custom exceptions
struct AttributeError : std::exception
{
const char *what() const throw() { return "AttributeError exception"; }
[[nodiscard]] const char *what() const noexcept override { return "AttributeError exception"; }
};
struct TypeError : std::exception
{
const char *what() const throw() { return "TypeError exception"; }
[[nodiscard]] const char *what() const noexcept override { return "TypeError exception"; }
};
// Set python exceptions