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//
// KIM-API: An API for interatomic models
// Copyright (c) 2013--2022, Regents of the University of Minnesota.
// All rights reserved.
//
// Contributors:
// Ryan S. Elliott
//
// SPDX-License-Identifier: LGPL-2.1-or-later
//
// This library is free software; you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
//
// This library 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
// Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation,
// Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
//
#include "KIM_SimulatorHeaders.hpp"
#include <cstdlib>
#include <iomanip>
#include <iostream>
#include <string>
int main()
{
KIM::SimulatorModel * SM;
int error = KIM::SimulatorModel::Create(
"Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu", &SM);
if (error)
{
std::cout << "Can't create SM." << std::endl;
return 1;
}
{
std::string const * pSimulatorName;
std::string const * pSimulatorVersion;
SM->GetSimulatorNameAndVersion(&pSimulatorName, &pSimulatorVersion);
std::cout << "Simulator name : " << *pSimulatorName << std::endl
<< "Simulator version : " << *pSimulatorVersion << std::endl
<< std::endl;
}
{
int extent;
SM->GetNumberOfSupportedSpecies(&extent);
std::cout << "SM supports " << extent << " species:" << std::endl;
for (int i = 0; i < extent; ++i)
{
std::string const * pSpecies;
error = SM->GetSupportedSpecies(i, &pSpecies);
if (error)
{
std::cout << "Unable to get species." << std::endl;
goto fail;
}
else
{
std::cout << "\t" << std::setw(2) << i << " " << *pSpecies << std::endl;
}
}
std::cout << std::endl;
}
{
error = SM->AddTemplateMap("atom-type-sym-list", "Pb Pb Au Pb");
if (error)
{
std::cout << "Unable to add template map." << std::endl;
goto fail;
}
SM->CloseTemplateMap();
int numberFields;
SM->GetNumberOfSimulatorFields(&numberFields);
std::cout << "SM has " << std::setw(2) << numberFields
<< " fields :" << std::endl;
for (int i = 0; i < numberFields; ++i)
{
int extent;
std::string const * pFieldName;
error = SM->GetSimulatorFieldMetadata(i, &extent, &pFieldName);
std::cout << " Field " << std::setw(2) << i << " is " << *pFieldName
<< " and has " << std::setw(2) << extent
<< " lines:" << std::endl;
for (int j = 0; j < extent; ++j)
{
std::string const * pFieldLine;
error = SM->GetSimulatorFieldLine(i, j, &pFieldLine);
if (error)
{
std::cout << "Unable to get field line." << std::endl;
goto fail;
}
else { std::cout << "\t" << *pFieldLine << std::endl; }
}
}
std::cout << std::endl;
}
{
std::string const * pDirName;
SM->GetParameterFileDirectoryName(&pDirName);
std::cout << "SM param dir name is " << *pDirName << std::endl;
std::string const * pSpecName;
SM->GetSpecificationFileName(&pSpecName);
std::cout << "SM spec file name is " << *pSpecName << std::endl
<< std::endl;
error
= system((std::string("cat ") + *pDirName + "/" + *pSpecName).c_str());
std::cout << std::endl;
int numberParamFiles;
SM->GetNumberOfParameterFiles(&numberParamFiles);
std::cout << "SM has " << numberParamFiles
<< " parameter files:" << std::endl;
for (int i = 0; i < numberParamFiles; ++i)
{
std::string const * pParamFileBasename;
error = SM->GetParameterFileBasename(i, &pParamFileBasename);
if (error)
{
std::cout << "Unable to get parameter file basename." << std::endl;
goto fail;
}
else
{
std::cout << "Parameter file " << std::setw(2) << i
<< " has basename : " << *pParamFileBasename << std::endl;
error = system(
(std::string("cat ") + *pDirName + "/" + *pParamFileBasename)
.c_str());
std::cout << std::endl;
}
}
}
KIM::SimulatorModel::Destroy(&SM);
return 0; // false
fail:
KIM::SimulatorModel::Destroy(&SM);
return 1; // true
}
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