MetatomicCAbi.cpp File Reference

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

Go to the source code of this file.

Classes
struct	EonMtaPot

Macros
#define	EON_MTA_BUILD

Functions
static const char *	nz (const char *s)
static void	set_err (char *errbuf, size_t errlen, const char *msg)
int	eon_mta_abi_version (void)
	ABI version for loader checks.
EonMtaPot *	eon_mta_pot_create (const EonMtaConfig *cfg, char *errbuf, size_t errlen)
	Create pot.
void	eon_mta_pot_destroy (EonMtaPot *pot)
int	eon_mta_pot_force (EonMtaPot *pot, long nAtoms, const double *positions, const int *atomicNrs, double *forces, double *energy, double *variance, const double *box)
	Evaluate energy + forces.

Macro Definition Documentation

EON_MTA_BUILD

#define EON_MTA_BUILD

Definition at line 8 of file MetatomicCAbi.cpp.

Function Documentation

eon_mta_abi_version()

int eon_mta_abi_version

(

void

)

ABI version for loader checks.

Definition at line 33 of file MetatomicCAbi.cpp.

{ return EON_MTA_ABI_VERSION; }

eon_mta_pot_create()

EonMtaPot * eon_mta_pot_create	(	const EonMtaConfig *	cfg,
		char *	errbuf,
		size_t	errlen )

Create pot.

On failure returns NULL and writes a message into errbuf (if non-NULL and errlen > 0).

Definition at line 35 of file MetatomicCAbi.cpp.

                                             {
  if (!cfg || !cfg->model_path || cfg->model_path[0] == '\0') {
    set_err(errbuf, errlen, "eon_mta_pot_create: model_path is required");
    return nullptr;
  }
  try {
    Parameters params;
    params.potential_options.potential = PotType::METATOMIC;
    auto &o = params.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.energy_output = nz(cfg->energy_output);
    o.energy_uncertainty_output = nz(cfg->energy_uncertainty_output);
    o.force_output = nz(cfg->force_output);
    o.non_conservative = cfg->non_conservative != 0;
    o.random_rotation = cfg->random_rotation != 0;
    o.n_symmetry_rotations = cfg->n_symmetry_rotations;
    o.deterministic = cfg->deterministic != 0;
    o.deterministic_strict = cfg->deterministic_strict != 0;
    o.variant.base = nz(cfg->variant_base);
    o.variant.energy = nz(cfg->variant_energy);
    o.variant.energy_uncertainty = nz(cfg->variant_energy_uncertainty);
    o.variant.force = nz(cfg->variant_force);
 
    auto pot = std::make_unique<EonMtaPot>();
    pot->impl = std::make_unique<MetatomicPotential>(params);
    return pot.release();
  } catch (const std::exception &e) {
    set_err(errbuf, errlen, e.what());
    return nullptr;
  } catch (...) {
    set_err(errbuf, errlen, "eon_mta_pot_create: unknown exception");
    return nullptr;
  }
}

eon_mta_pot_destroy()

void eon_mta_pot_destroy

(

EonMtaPot *

pot

)

Definition at line 76 of file MetatomicCAbi.cpp.

{ delete pot; }

eon_mta_pot_force()

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

Evaluate energy + forces.

Returns 0 on success, nonzero on failure. variance may be NULL.

Definition at line 78 of file MetatomicCAbi.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;
  }
}

nz()

const char * nz ( const char * s )

static

Definition at line 23 of file MetatomicCAbi.cpp.

{ return s ? s : ""; }

set_err()

void set_err ( char * errbuf, size_t errlen, const char * msg )

static

Definition at line 25 of file MetatomicCAbi.cpp.

                                                                  {
  if (!errbuf || errlen == 0)
    return;
  std::snprintf(errbuf, errlen, "%s", msg ? msg : "unknown error");
}