IRAResource.h

Go to the documentation of this file.

/*
 * This file is part of eOn.
 *
 * SPDX-License-Identifier: BSD-3-Clause
 *
 * Copyright (c) 2010--present, eOn Development Team
 * All rights reserved.
 *
 * Repo:
 * https://github.com/TheochemUI/eOn
 */
 
#pragma once

 
#include "eon/DynLib.h"
#include <mutex>
#include <stdexcept>
#include <string>
 
namespace eonc {
 
class IRAResource {
public:
  // IRA C API function pointer types (from iralib_interf.h)
  using libira_match_fn = void (*)(int nat1, const int *typ1,
                                   const double *coords1, const int *cand1,
                                   int nat2, const int *typ2,
                                   const double *coords2, const int *cand2,
                                   double distThreshold, double **rotMat,
                                   double **trans, int **perm,
                                   double *hausdorffDist, int *ierr);
  using libira_cshda_pbc_fn = void (*)(int nat1, const int *typ1,
                                       const double *coords1, int nat2,
                                       const int *typ2, const double *coords2,
                                       const double *lat, double distThreshold,
                                       int **found, double **dists);
  using libira_compute_all_fn =
      void (*)(int nat, const int *typ, const double *coords, double threshold,
               int prescreenIh, int *n_mat, double **mat, int **perm, char **op,
               int **n, int **p, double **ax, double **angle, double **dH,
               char **pg, int *n_prin_ax, double **prin_ax, int *cerr);
  using libira_get_nmax_fn = int (*)();

  static IRAResource &instance();

  std::mutex library_mutex;

  [[nodiscard]] bool is_loaded() const noexcept { return m_loaded; }

  void require_loaded() const;
 
  // Function pointer accessors
  libira_match_fn get_match_fn() const { return libira_match_; }
  libira_cshda_pbc_fn get_cshda_pbc_fn() const { return libira_cshda_pbc_; }
  libira_compute_all_fn get_compute_all_fn() const {
    return libira_compute_all_;
  }
  libira_get_nmax_fn get_get_nmax_fn() const { return libira_get_nmax_; }

  IRAResource(const IRAResource &) = delete;
  IRAResource &operator=(const IRAResource &) = delete;
 
private:
  IRAResource();
  ~IRAResource();
 
  bool m_loaded{false};
  dynlib::Handle m_handle{};
 
  // Loaded function pointers (null if library not found)
  libira_match_fn libira_match_{nullptr};
  libira_cshda_pbc_fn libira_cshda_pbc_{nullptr};
  libira_compute_all_fn libira_compute_all_{nullptr};
  libira_get_nmax_fn libira_get_nmax_{nullptr};

  template <typename Fn> Fn load_sym(const char *name) const {
    return reinterpret_cast<Fn>(dynlib::sym(m_handle, name));
  }
};

inline IRAResource &get_ira_resource() { return IRAResource::instance(); }
 
} // namespace eonc