MetatomicEngineAbi.cpp File Reference

#include "eon/Parameters.h"
#include "eon/potentials/Metatomic/MetatomicPotential.h"
#include "eon/potentials/Rgpot/metatomic_c_abi.h"
#include <cstdio>
#include <cstring>
#include <exception>
#include <memory>
#include <string>
#include <vector>

Go to the source code of this file.

Classes
struct	RgpotMtaPot

Macros
#define	RGPOT_MTA_ENGINE_BUILD

Functions
static const char *	nz (const char *s)
static void	set_err (char *b, size_t n, const char *m)
int	rgpot_mta_abi_version (void)
int	rgpot_mta_available (void)
RgpotMtaPot *	rgpot_mta_create (const RgpotMtaConfig *cfg, char *errbuf, size_t errlen)
void	rgpot_mta_destroy (RgpotMtaPot *pot)
int	rgpot_mta_force (RgpotMtaPot *pot, long nAtoms, const double *positions, const int *atomicNrs, double *forces, double *energy, double *variance, const double *box)
	Energy + forces.

Macro Definition Documentation

RGPOT_MTA_ENGINE_BUILD

#define RGPOT_MTA_ENGINE_BUILD

Definition at line 6 of file MetatomicEngineAbi.cpp.

Function Documentation

nz()

const char * nz ( const char * s )

static

Definition at line 21 of file MetatomicEngineAbi.cpp.

{ return s ? s : ""; }

rgpot_mta_abi_version()

int rgpot_mta_abi_version

(

void

)

Definition at line 29 of file MetatomicEngineAbi.cpp.

{ return RGPOT_MTA_ABI_VERSION; }

rgpot_mta_available()

int rgpot_mta_available

(

void

)

Definition at line 30 of file MetatomicEngineAbi.cpp.

{ return 1; }

rgpot_mta_create()

RgpotMtaPot * rgpot_mta_create	(	const RgpotMtaConfig *	cfg,
		char *	errbuf,
		size_t	errlen )

Definition at line 32 of file MetatomicEngineAbi.cpp.

                                             {
  if (!cfg || !cfg->model_path || !cfg->model_path[0]) {
    set_err(errbuf, errlen, "model_path required");
    return nullptr;
  }
  try {
    Parameters p;
    p.potential_options.potential = PotType::METATOMIC;
    auto &o = p.metatomic_options;
    o.model_path = cfg->model_path;
    o.device = nz(cfg->device)[0] ? cfg->device : "cpu";
    o.length_unit = nz(cfg->length_unit)[0] ? cfg->length_unit : "angstrom";
    o.extensions_directory = nz(cfg->extensions_directory);
    o.check_consistency = cfg->check_consistency != 0;
    o.uncertainty_threshold = cfg->uncertainty_threshold;
    o.deterministic = !cfg->torch_determinism_strict; // map: strict => det
    o.deterministic_strict = cfg->torch_determinism_strict != 0;
    auto pot = std::make_unique<RgpotMtaPot>();
    pot->impl = std::make_unique<MetatomicPotential>(p);
    return pot.release();
  } catch (const std::exception &e) {
    set_err(errbuf, errlen, e.what());
    return nullptr;
  } catch (...) {
    set_err(errbuf, errlen, "create failed");
    return nullptr;
  }
}

rgpot_mta_destroy()

void rgpot_mta_destroy

(

RgpotMtaPot *

pot

)

Definition at line 62 of file MetatomicEngineAbi.cpp.

{ delete pot; }

rgpot_mta_force()

int rgpot_mta_force	(	RgpotMtaPot *	pot,
		long	nAtoms,
		const double *	positions,
		const int *	atomicNrs,
		double *	forces,
		double *	energy,
		double *	variance,
		const double *	box )

Energy + forces.

Returns 0 on success. variance may be NULL.

Definition at line 64 of file MetatomicEngineAbi.cpp.

                                                         {
  if (!pot || !pot->impl || !positions || !atomicNrs || !forces || !energy ||
      !box)
    return 1;
  try {
    pot->impl->force(nAtoms, positions, atomicNrs, forces, energy, variance,
                     box);
    return 0;
  } catch (...) {
    return 2;
  }
}

set_err()

void set_err ( char * b, size_t n, const char * m )

static

Definition at line 22 of file MetatomicEngineAbi.cpp.

                                                      {
  if (b && n)
    std::snprintf(b, n, "%s", m ? m : "unknown");
}