src/gromacs/mdlib/enerdata_utils.h

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  38
  39 #ifndef GMX_MDLIB_ENERDATA_UTILS_H
  40 #define GMX_MDLIB_ENERDATA_UTILS_H
  41
  42 #include "gromacs/math/arrayrefwithpadding.h"
  43 #include "gromacs/math/vectypes.h"
  44 #include "gromacs/utility/arrayref.h"
  45
  46 struct gmx_enerdata_t;
  47 struct gmx_grppairener_t;
  48 struct t_fepvals;
  49 struct t_lambda;
  50
  51 void reset_foreign_enerdata(gmx_enerdata_t* enerd);
  52 /* Resets only the foreign energy data */
  53
  54 void reset_dvdl_enerdata(gmx_enerdata_t* enerd);
  55 /* Resets only the dvdl energy data */
  56
  57 void reset_enerdata(gmx_enerdata_t* enerd);
  58 /* Resets the energy data */
  59
  60 /*! \brief Sums energy group pair contributions into epot */
  61 void sum_epot(const gmx_grppairener_t& grpp, real* epot);
  62
  63 /*! \brief Accumulates potential energy contributions to obtain final potential energies
  64  *
  65  * Accumulates energy group pair contributions into the output energy components
  66  * and sums all potential energies into the total potential energy term.
  67  * With free-energy also computes the foreign lambda potential energy differences.
  68  *
  69  * \param[in,out] enerd    Energy data with components to sum and to accumulate into
  70  * \param[in]     lambda   Vector of free-energy lambdas
  71  * \param[in]     fepvals  Foreign lambda energy differences, only summed with !=nullptr
  72  */
  73 void accumulatePotentialEnergies(gmx_enerdata_t*           enerd,
  74                                  gmx::ArrayRef<const real> lambda,
  75                                  const t_lambda*           fepvals);
  76
  77 /*! \brief Accumulates kinetic and constraint contributions to dH/dlambda and foreign energies */
  78 void accumulateKineticLambdaComponents(gmx_enerdata_t*           enerd,
  79                                        gmx::ArrayRef<const real> lambda,
  80                                        const t_lambda&           fepvals);
  81
  82 #endif