GenericEngineLoader Class Reference

#include <GenericEngineLoader.h>

Public Member Functions
	GenericEngineLoader (const GenericEngineOptions &opt)
	~GenericEngineLoader ()
	GenericEngineLoader (const GenericEngineLoader &)=delete
GenericEngineLoader &	operator= (const GenericEngineLoader &)=delete
bool	available () const noexcept
void	force (long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) const

Private Types
using	create_fn = RgpotEnginePot *(*)(const void *, size_t, char *, size_t)
using	destroy_fn = void (*)(RgpotEnginePot *)
using	force_fn

Private Attributes
void *	m_lib {nullptr}
RgpotEnginePot *	m_pot {nullptr}
std::string	m_tag
create_fn	m_create {nullptr}
destroy_fn	m_destroy {nullptr}
force_fn	m_force {nullptr}

Detailed Description

Definition at line 38 of file GenericEngineLoader.h.

Member Typedef Documentation

create_fn

using GenericEngineLoader::create_fn = RgpotEnginePot *(*)(const void *, size_t, char *, size_t)

private

Definition at line 53 of file GenericEngineLoader.h.

destroy_fn

using GenericEngineLoader::destroy_fn = void (*)(RgpotEnginePot *)

private

Definition at line 54 of file GenericEngineLoader.h.

force_fn

using GenericEngineLoader::force_fn

private

Initial value:

int (*)(RgpotEnginePot *, long, const double *, const int *,
                          double *, double *, double *, const double *,
                          rgpot_engine_coord_transform, void *)

Definition at line 55 of file GenericEngineLoader.h.

Constructor & Destructor Documentation

GenericEngineLoader() [1/2]

GenericEngineLoader::GenericEngineLoader ( const GenericEngineOptions & opt )

explicit

Definition at line 43 of file GenericEngineLoader.cpp.

    : m_tag(opt.tag.empty() ? opt.library : opt.tag) {
  std::vector<std::string> paths;
  if (!opt.engine_path.empty())
    paths.push_back(opt.engine_path);
  if (!opt.env_var.empty())
    if (const char *e = std::getenv(opt.env_var.c_str()))
      if (e && *e)
        paths.emplace_back(e);
  paths.push_back(opt.library);
  auto add_dirs = [&](const char *env) {
    if (!env)
      return;
    std::string s(env);
    size_t i = 0;
    while (i < s.size()) {
      const auto j = s.find(':', i);
      const auto dir = s.substr(i, j == std::string::npos ? j : j - i);
      if (!dir.empty())
        paths.push_back(dir + "/" + opt.library);
      if (j == std::string::npos)
        break;
      i = j + 1;
    }
  };
  add_dirs(std::getenv("EON_POTENTIALS_PATH"));
 
  std::string last_dlerr;
  for (const auto &p : paths) {
    m_lib = open_lib(p.c_str());
    if (m_lib)
      break;
#ifndef _WIN32
    if (const char *e = dlerror())
      last_dlerr = e;
#endif
  }
  if (!m_lib) {
    std::string msg =
        "RGPOT(" + m_tag + "): " + opt.library + " not found (set " +
        (opt.env_var.empty() ? std::string("engine_path") : opt.env_var) +
        " or EON_POTENTIALS_PATH)";
    if (!last_dlerr.empty())
      msg += std::string("; last dlerror: ") + last_dlerr;
    throw std::runtime_error(msg);
  }
 
  auto abi =
      reinterpret_cast<int (*)()>(load_sym(m_lib, "rgpot_engine_abi_version"));
  m_create =
      reinterpret_cast<create_fn>(load_sym(m_lib, "rgpot_engine_create"));
  m_destroy =
      reinterpret_cast<destroy_fn>(load_sym(m_lib, "rgpot_engine_destroy"));
  m_force = reinterpret_cast<force_fn>(load_sym(m_lib, "rgpot_engine_force"));
  if (!abi || !m_create || !m_destroy || !m_force ||
      abi() != RGPOT_ENGINE_ABI_VERSION) {
    close_lib(m_lib);
    m_lib = nullptr;
    throw std::runtime_error("RGPOT(" + m_tag +
                             "): engine C ABI missing/mismatch");
  }
  char err[1024]{};
  m_pot = m_create(opt.config.data(), opt.config.size(), err, sizeof err);
  if (!m_pot) {
    close_lib(m_lib);
    m_lib = nullptr;
    throw std::runtime_error("RGPOT(" + m_tag +
                             "): create failed: " + std::string(err));
  }
}

~GenericEngineLoader()

GenericEngineLoader::~GenericEngineLoader

(

)

Definition at line 114 of file GenericEngineLoader.cpp.

                                          {
  // Destroy the pot while the engine is still mapped. Do not dlclose the
  // engine: torch static teardown after dlclose routinely SEGV on exit.
  if (m_pot && m_destroy)
    m_destroy(m_pot);
  m_pot = nullptr;
  m_lib = nullptr;
}

GenericEngineLoader() [2/2]

GenericEngineLoader::GenericEngineLoader ( const GenericEngineLoader & )

delete

Member Function Documentation

available()

bool GenericEngineLoader::available ( ) const

inlinenodiscardnoexcept

Definition at line 45 of file GenericEngineLoader.h.

{ return m_pot != nullptr; }

force()

void GenericEngineLoader::force	(	long	N,
		const double *	R,
		const int *	atomicNrs,
		double *	F,
		double *	U,
		double *	variance,
		const double *	box ) const

Definition at line 123 of file GenericEngineLoader.cpp.

                                                         {
  if (!m_pot || !m_force)
    throw std::runtime_error("RGPOT(" + m_tag + "): engine not available");
  double var = 0.0;
  const int rc = m_force(m_pot, N, R, atomicNrs, F, U,
                         variance ? variance : &var, box, nullptr, nullptr);
  if (rc != 0)
    throw std::runtime_error("RGPOT(" + m_tag + "): force failed");
}

operator=()

GenericEngineLoader & GenericEngineLoader::operator= ( const GenericEngineLoader & )

delete

Member Data Documentation

m_create

create_fn GenericEngineLoader::m_create {nullptr}

private

Definition at line 58 of file GenericEngineLoader.h.

{nullptr};

m_destroy

destroy_fn GenericEngineLoader::m_destroy {nullptr}

private

Definition at line 59 of file GenericEngineLoader.h.

{nullptr};

m_force

force_fn GenericEngineLoader::m_force {nullptr}

private

Definition at line 60 of file GenericEngineLoader.h.

{nullptr};

m_lib

void* GenericEngineLoader::m_lib {nullptr}

private

Definition at line 50 of file GenericEngineLoader.h.

{nullptr};

m_pot

RgpotEnginePot* GenericEngineLoader::m_pot {nullptr}

private

Definition at line 51 of file GenericEngineLoader.h.

{nullptr};

m_tag

std::string GenericEngineLoader::m_tag

private

Definition at line 52 of file GenericEngineLoader.h.

---

The documentation for this class was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/potentials/Rgpot/GenericEngineLoader.h
• /home/runner/work/eOn/eOn/client/potentials/Rgpot/GenericEngineLoader.cpp