src/gromacs/ewald/pme_output.h

   1 /*
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   4  * Copyright (c) 2020, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \libinternal \file
  37  * \brief Defines a struct useful for transferring the PME output
  38  * values
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_ewald
  42  */
  43
  44 #ifndef GMX_EWALD_PME_OUTPUT_H
  45 #define GMX_EWALD_PME_OUTPUT_H
  46
  47 #include "gromacs/math/vectypes.h"
  48 #include "gromacs/utility/arrayref.h"
  49
  50 // TODO There's little value in computing the Coulomb and LJ virial
  51 // separately, so we should simplify that.
  52 // TODO The matrices might be best as a view, but not currently
  53 // possible. Use mdspan?
  54 struct PmeOutput
  55 {
  56     //!< Host staging area for PME forces
  57     gmx::ArrayRef<gmx::RVec> forces_;
  58     //!< True if forces have been staged other false (when forces are reduced on the GPU).
  59     bool haveForceOutput_ = false;
  60     //!< Host staging area for PME coulomb energy
  61     real coulombEnergy_ = 0;
  62     //!< Host staging area for PME coulomb virial contributions
  63     matrix coulombVirial_ = { { 0 } };
  64     //!< Host staging area for PME coulomb dVdl.
  65     real coulombDvdl_ = 0;
  66     //!< Host staging area for PME LJ energy
  67     real lennardJonesEnergy_ = 0;
  68     //!< Host staging area for PME LJ virial contributions
  69     matrix lennardJonesVirial_ = { { 0 } };
  70     //!< Host staging area for PME LJ dVdl. (Not used)
  71     real lennardJonesDvdl_ = 0;
  72 };
  73
  74 #endif