api/gmxapi/include/gmxapi/compat/mdparams.h

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  35
  36 /*! \file
  37  * \brief Compatibility header for simulation parameters.
  38  *
  39  * \author M. Eric Irrgang <ericirrgang@gmail.com>
  40  * \ingroup gmxapi_compat
  41  */
  42
  43 #ifndef GMXAPICOMPAT_MDPARAMS_H
  44 #define GMXAPICOMPAT_MDPARAMS_H
  45
  46 #include <map>
  47 #include <memory>
  48 #include <string>
  49 #include <vector>
  50
  51 #include "gmxapi/gmxapi.h"
  52 #include "gmxapi/gmxapicompat.h"
  53
  54 namespace gmxapicompat
  55 {
  56
  57 // Forward declaration for private implementation class for GmxMdParams
  58 class GmxMdParamsImpl;
  59
  60 class GmxMdParams
  61 {
  62 public:
  63     GmxMdParams();
  64     ~GmxMdParams();
  65     GmxMdParams(const GmxMdParams&) = delete;
  66     GmxMdParams& operator=(const GmxMdParams&) = delete;
  67     GmxMdParams(GmxMdParams&& /*unused*/) noexcept;
  68     GmxMdParams& operator=(GmxMdParams&& /*unused*/) noexcept;
  69
  70     explicit GmxMdParams(std::unique_ptr<GmxMdParamsImpl>&& impl);
  71
  72     std::unique_ptr<GmxMdParamsImpl> params_;
  73 };
  74
  75 /*!
  76  * \brief Get the list of parameter key words.
  77  *
  78  * \param params molecular simulation parameters object reference.
  79  * \return A new vector of parameter names.
  80  *
  81  * \note The returned data is a copy. Modifying the return value has no affect on
  82  * the original object inspected.
  83  */
  84 std::vector<std::string> keys(const GmxMdParams& params);
  85
  86 } // end namespace gmxapicompat
  87
  88 #endif // GMXAPICOMPAT_MDPARAMS_H