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36 #ifndef GROMACS_WORKFLOW_IMPL_H
37 #define GROMACS_WORKFLOW_IMPL_H
40 * \brief Implementation details for Workflow infrastructure.
42 * \author M. Eric Irrgang <ericirrgang@gmail.com>
51 #include "gmxapi/exceptions.h"
56 class WorkflowKeyError : public BasicException<WorkflowKeyError>
59 using BasicException::BasicException;
63 * \brief Work graph node for MD simulation.
65 class MDNodeSpecification : public NodeSpecification
68 //! Uses parameter type of base class.
69 using NodeSpecification::paramsType;
72 * \brief Simulation node from file input
74 * \param filename TPR input filename.
76 explicit MDNodeSpecification(const std::string &filename);
79 * \brief Implement NodeSpecification::clone()
81 * \returns a node to launch a simulation from the same input as this
83 * Returns nullptr if clone is not possible.
85 std::unique_ptr<NodeSpecification> clone() override;
87 /*! \brief Implement NodeSpecification::params()
89 * \return Copy of internal params value.
91 paramsType params() const noexcept override;
94 //! The TPR input filename, set during construction
95 paramsType tprfilename_;
99 } // end namespace gmxapi
101 #endif //GROMACS_WORKFLOW_IMPL_H