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/*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright 2018- The GROMACS Authors
* and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
* Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
*
* GROMACS 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.
*
* GROMACS 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 GROMACS; if not, see
* https://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* If you want to redistribute modifications to GROMACS, please
* consider that scientific software is very special. Version
* control is crucial - bugs must be traceable. We will be happy to
* consider code for inclusion in the official distribution, but
* derived work must not be called official GROMACS. Details are found
* in the README & COPYING files - if they are missing, get the
* official version at https://www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out https://www.gromacs.org.
*/
#ifndef GROMACS_WORKFLOW_IMPL_H
#define GROMACS_WORKFLOW_IMPL_H
/*! \internal \file
* \brief Implementation details for Workflow infrastructure.
*
* \author M. Eric Irrgang <ericirrgang@gmail.com>
* \ingroup gmxapi
*/
#include <memory>
#include <string>
#include "gmxapi/exceptions.h"
// Local module internal headers.
#include "workflow.h"
namespace gmxapi
{
class WorkflowKeyError : public BasicException<WorkflowKeyError>
{
public:
using BasicException::BasicException;
};
/*!
* \brief Work graph node for MD simulation.
*/
class MDNodeSpecification : public NodeSpecification
{
public:
//! Uses parameter type of base class.
using NodeSpecification::paramsType;
/*!
* \brief Simulation node from file input
*
* \param filename TPR input filename.
*/
explicit MDNodeSpecification(const std::string& filename);
/*
* \brief Implement NodeSpecification::clone()
*
* \returns a node to launch a simulation from the same input as this
*
* Returns nullptr if clone is not possible.
*/
std::unique_ptr<NodeSpecification> clone() override;
/*! \brief Implement NodeSpecification::params()
*
* \return Copy of internal params value.
*/
paramsType params() const noexcept override;
private:
//! The TPR input filename, set during construction
paramsType tprfilename_;
};
} // end namespace gmxapi
#endif // GROMACS_WORKFLOW_IMPL_H
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