// -*- C++ -*-
//
// asap_kim_api.h: Common interfaces classes for Asap potentials in OpenKIM.
//
// Copyright (C) 2012-2013 Jakob Schiotz and the Department of Physics,
// Technical University of Denmark. Email: schiotz@fysik.dtu.dk
//
// This file is part of Asap version 3.
// Asap is released under the GNU Lesser Public License (LGPL) version 3.
// However, the parts of Asap distributed within the OpenKIM project
// (including this file) are also released under the Common Development
// and Distribution License (CDDL) version 1.0.
//
// This program is free software: you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public License
// version 3 as published by the Free Software Foundation. Permission
// to use other versions of the GNU Lesser General Public License may
// granted by Jakob Schiotz or the head of department of the
// Department of Physics, Technical University of Denmark, as
// described in section 14 of the GNU General Public License.
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// and the GNU Lesser Public License along with this program. If not,
// see .
#ifndef ASAP_KIM_API_H
#define ASAP_KIM_API_H
#include "KimAtoms.h"
#include "NeighborLocator.h"
namespace ASAPSPACE {
class Potential;
class PotentialKimMixin
{
public:
// PotentialKimMixin() {};
virtual int ComputeArgumentsCreate(
KIM::ModelComputeArgumentsCreate * const modelComputeArgumentsCreate) const = 0;
// Per default, no ComputeArgumentsDestroy is needed.
virtual int ComputeArgumentsDestroy(
KIM::ModelComputeArgumentsDestroy * const modelComputeArgumentsDestroy) const {return 0;}
};
// AsapKimPotential is the main object that KIM interfaces with. It
// delegates almost everything to the actual potential, which is both
// an instance of an asap Potential and an instance of
// PotentialKimMixin (multiple inheritance!).
class AsapKimPotential
{
public:
AsapKimPotential(KIM::ModelDriverCreate * const modelDriverCreate,
bool supportvirial);
virtual ~AsapKimPotential();
// Set the potential, it must be both a Potential and a PotentialKimMixin.
void SetPotential(Potential *pot);
static int compute_static(void *km);
int compute(void *km);
PyAsap_NeighborLocatorObject *CreateNeighborList(KimAtoms *atoms,
double cutoff,
double drift);
private:
int Compute(KIM::ModelCompute const * const modelCompute,
KIM::ModelComputeArguments const * const modelComputeArguments);
// The following member functions are static, they are called as
// functions (not methods of an instance) to set up the API,
// information about the instance actually being set up is extracted
// from the first argument.
static int ComputeArgumentsCreate(
KIM::ModelCompute const * const modelCompute,
KIM::ModelComputeArgumentsCreate * const modelComputeArgumentsCreate);
static int ComputeArgumentsDestroy(
KIM::ModelCompute const * const modelCompute,
KIM::ModelComputeArgumentsDestroy * const modelComputeArgumentsDestroy);
static int Destroy(KIM::ModelDestroy * const modelDestroy);
static int Compute_static(KIM::ModelCompute const * const modelCompute,
KIM::ModelComputeArguments const * const modelComputeArguments);
public:
vector paramfile_names; // The original parameter file name list. Possibly used by reinit.
bool supportvirial; // This potential supports virials.
private:
//Data
Potential *potential; // The ASAP potential being used
PotentialKimMixin *potential_as_kimmixin; // Same potential, different interface.
KimAtoms *atoms;
bool need_contrib;
const char *NBCstr; // Neighbor list string, kept for error messages.
};
} // end namespace
#endif // not ASAP_KIM_API_H