XTBEngineLoader Class Reference

#include <XTBEngineLoader.h>

Public Member Functions
	XTBEngineLoader (const XTBEngineOptions &opt)
	~XTBEngineLoader ()
	XTBEngineLoader (const XTBEngineLoader &)=delete
XTBEngineLoader &	operator= (const XTBEngineLoader &)=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 = RgpotXtbPot *(*)(const RgpotXtbConfig *, char *, size_t)
using	destroy_fn = void (*)(RgpotXtbPot *)
using	force_fn

Private Attributes
void *	m_lib {nullptr}
RgpotXtbPot *	m_pot {nullptr}
create_fn	m_create {nullptr}
destroy_fn	m_destroy {nullptr}
force_fn	m_force {nullptr}

Detailed Description

Definition at line 20 of file XTBEngineLoader.h.

Member Typedef Documentation

create_fn

using XTBEngineLoader::create_fn = RgpotXtbPot *(*)(const RgpotXtbConfig *, char *, size_t)

private

Definition at line 34 of file XTBEngineLoader.h.

destroy_fn

using XTBEngineLoader::destroy_fn = void (*)(RgpotXtbPot *)

private

Definition at line 35 of file XTBEngineLoader.h.

force_fn

using XTBEngineLoader::force_fn

private

Initial value:

int (*)(RgpotXtbPot *, long, const double *, const int *,
                          double *, double *, double *, const double *)

Definition at line 36 of file XTBEngineLoader.h.

Constructor & Destructor Documentation

XTBEngineLoader() [1/2]

XTBEngineLoader::XTBEngineLoader ( const XTBEngineOptions & opt )

explicit

Definition at line 38 of file XTBEngineLoader.cpp.

                                                            {
  std::vector<std::string> paths;
  if (!opt.engine_path.empty())
    paths.push_back(opt.engine_path);
  if (const char *e = std::getenv("RGPOT_XTB_ENGINE"))
    if (e && *e)
      paths.emplace_back(e);
  if (const char *e = std::getenv("XTB_ENGINE"))
    if (e && *e)
      paths.emplace_back(e);
  paths.emplace_back("libxtb_engine.so");
  auto add_dirs = [&](const char *env) {
    if (!env)
      return;
    std::string s(env);
    size_t i = 0;
    while (i < s.size()) {
      auto j = s.find(':', i);
      if (j == std::string::npos)
        j = s.size();
      if (j > i) {
        std::string d = s.substr(i, j - i);
        if (!d.empty() && d.back() != '/')
          d += '/';
        paths.push_back(d + "libxtb_engine.so");
      }
      i = j + 1;
    }
  };
  add_dirs(std::getenv("EON_POTENTIALS_PATH"));
  add_dirs(std::getenv("RGPOT_ENGINE_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(xtb): libxtb_engine.so not found "
                      "(set RGPOT_XTB_ENGINE or [RgpotPot] engine_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_xtb_abi_version"));
  m_create = reinterpret_cast<create_fn>(load_sym(m_lib, "rgpot_xtb_create"));
  m_destroy =
      reinterpret_cast<destroy_fn>(load_sym(m_lib, "rgpot_xtb_destroy"));
  m_force = reinterpret_cast<force_fn>(load_sym(m_lib, "rgpot_xtb_force"));
  if (!abi || !m_create || !m_destroy || !m_force ||
      abi() != RGPOT_XTB_ABI_VERSION) {
    close_lib(m_lib);
    m_lib = nullptr;
    throw std::runtime_error("RGPOT(xtb): engine C ABI missing/mismatch");
  }
  char err[1024]{};
  RgpotXtbConfig cfg{};
  cfg.method = opt.method;
  cfg.accuracy = opt.accuracy;
  cfg.electronic_temperature = opt.electronic_temperature;
  cfg.max_iterations = opt.max_iterations;
  cfg.charge = opt.charge;
  cfg.uhf = opt.uhf;
  m_pot = m_create(&cfg, err, sizeof err);
  if (!m_pot) {
    close_lib(m_lib);
    m_lib = nullptr;
    throw std::runtime_error(std::string("RGPOT(xtb): create failed: ") + err);
  }
}

~XTBEngineLoader()

XTBEngineLoader::~XTBEngineLoader

(

)

Definition at line 116 of file XTBEngineLoader.cpp.

                                  {
  if (m_pot && m_destroy)
    m_destroy(m_pot);
  m_pot = nullptr;
  // Safe to close: xtb has no torch-style static teardown hazard.
  if (m_lib)
    close_lib(m_lib);
  m_lib = nullptr;
}

XTBEngineLoader() [2/2]

XTBEngineLoader::XTBEngineLoader ( const XTBEngineLoader & )

delete

Member Function Documentation

available()

bool XTBEngineLoader::available ( ) const

inlinenodiscardnoexcept

Definition at line 27 of file XTBEngineLoader.h.

{ return m_pot != nullptr; }

force()

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

Definition at line 126 of file XTBEngineLoader.cpp.

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

operator=()

XTBEngineLoader & XTBEngineLoader::operator= ( const XTBEngineLoader & )

delete

Member Data Documentation

m_create

create_fn XTBEngineLoader::m_create {nullptr}

private

Definition at line 38 of file XTBEngineLoader.h.

{nullptr};

m_destroy

destroy_fn XTBEngineLoader::m_destroy {nullptr}

private

Definition at line 39 of file XTBEngineLoader.h.

{nullptr};

m_force

force_fn XTBEngineLoader::m_force {nullptr}

private

Definition at line 40 of file XTBEngineLoader.h.

{nullptr};

m_lib

void* XTBEngineLoader::m_lib {nullptr}

private

Definition at line 32 of file XTBEngineLoader.h.

{nullptr};

m_pot

RgpotXtbPot* XTBEngineLoader::m_pot {nullptr}

private

Definition at line 33 of file XTBEngineLoader.h.

{nullptr};

---

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

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