Two sets of coefficients for Coulomb FEP PME on GPU

[alexxy/gromacs.git] / src / gromacs / ewald / pme.h

diff --git a/src/gromacs/ewald/pme.h b/src/gromacs/ewald/pme.h
index d60f2e6326150c03dfbc6a145356535767b086ac..0408b87f77be914e4029659fca3845ace8fd446e 100644 (file)
--- a/src/gromacs/ewald/pme.h
+++ b/src/gromacs/ewald/pme.h
@@ -219,9 +219,12 @@ void gmx_pme_calc_energy(gmx_pme_t* pme, gmx::ArrayRef<const gmx::RVec> x, gmx::
  *
  * \param[in,out] pme        The PME structure.
  * \param[in]     numAtoms   The number of particles.
- * \param[in]     charges    The pointer to the array of particle charges.
+ * \param[in]     chargesA   The pointer to the array of particle charges in the normal state or FEP
+ * state A. Can be nullptr if PME is not performed on the GPU.
+ * \param[in]     chargesB   The pointer to the array of particle charges in state B. Only used if
+ * charges are perturbed and can otherwise be nullptr.
  */
-void gmx_pme_reinit_atoms(gmx_pme_t* pme, int numAtoms, const real* charges);
+void gmx_pme_reinit_atoms(gmx_pme_t* pme, int numAtoms, const real* chargesA, const real* chargesB);
 
 /* A block of PME GPU functions */
 
@@ -251,12 +254,11 @@ bool pme_gpu_supports_hardware(const gmx_hw_info_t& hwinfo, std::string* error);
  * formed gmx_pme_t structure. Should that one go away/work with inputrec?
  *
  * \param[in]  ir     Input system.
- * \param[in]  mtop   Complete system topology to check if an FE simulation perturbs charges.
  * \param[out] error  If non-null, the error message if the input is not supported on GPU.
  *
  * \returns true if PME can run on GPU with this input, false otherwise.
  */
-bool pme_gpu_supports_input(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error);
+bool pme_gpu_supports_input(const t_inputrec& ir, std::string* error);
 
 /*! \brief
  * Returns the active PME codepath (CPU, GPU, mixed).
@@ -333,12 +335,16 @@ GPU_FUNC_QUALIFIER void pme_gpu_prepare_computation(gmx_pme_t*     GPU_FUNC_ARGU
  * Launches first stage of PME on GPU - spreading kernel.
  *
  * \param[in] pme                The PME data structure.
- * \param[in] xReadyOnDevice     Event synchronizer indicating that the coordinates are ready in the device memory; nullptr allowed only on separate PME ranks.
+ * \param[in] xReadyOnDevice     Event synchronizer indicating that the coordinates
+ * are ready in the device memory; nullptr allowed only on separate PME ranks.
  * \param[in] wcycle             The wallclock counter.
+ * \param[in] lambdaQ            The Coulomb lambda of the current state of the
+ * system. Only used if FEP of Coulomb is active.
  */
 GPU_FUNC_QUALIFIER void pme_gpu_launch_spread(gmx_pme_t*            GPU_FUNC_ARGUMENT(pme),
                                               GpuEventSynchronizer* GPU_FUNC_ARGUMENT(xReadyOnDevice),
-                                              gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle)) GPU_FUNC_TERM;
+                                              gmx_wallcycle*        GPU_FUNC_ARGUMENT(wcycle),
+                                              const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
 
 /*! \brief
  * Launches middle stages of PME (FFT R2C, solving, FFT C2R) either on GPU or on CPU, depending on the run mode.
@@ -355,11 +361,13 @@ pme_gpu_launch_complex_transforms(gmx_pme_t*               GPU_FUNC_ARGUMENT(pme
 /*! \brief
  * Launches last stage of PME on GPU - force gathering and D2H force transfer.
  *
- * \param[in]  pme               The PME data structure.
- * \param[in]  wcycle            The wallclock counter.
+ * \param[in] pme               The PME data structure.
+ * \param[in] wcycle            The wallclock counter.
+ * \param[in] lambdaQ           The Coulomb lambda to use when calculating the results.
  */
 GPU_FUNC_QUALIFIER void pme_gpu_launch_gather(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
-                                              gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle)) GPU_FUNC_TERM;
+                                              gmx_wallcycle*   GPU_FUNC_ARGUMENT(wcycle),
+                                              const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
 
 /*! \brief
  * Attempts to complete PME GPU tasks.
@@ -376,6 +384,7 @@ GPU_FUNC_QUALIFIER void pme_gpu_launch_gather(const gmx_pme_t* GPU_FUNC_ARGUMENT
  * \param[in]  wcycle          The wallclock counter.
  * \param[out] forceWithVirial The output force and virial
  * \param[out] enerd           The output energies
+ * \param[in]  lambdaQ         The Coulomb lambda to use when calculating the results.
  * \param[in]  completionKind  Indicates whether PME task completion should only be checked rather
  *                             than waited for
  * \returns                    True if the PME GPU tasks have completed
@@ -385,6 +394,7 @@ GPU_FUNC_QUALIFIER bool pme_gpu_try_finish_task(gmx_pme_t*               GPU_FUN
                                                 gmx_wallcycle*           GPU_FUNC_ARGUMENT(wcycle),
                                                 gmx::ForceWithVirial* GPU_FUNC_ARGUMENT(forceWithVirial),
                                                 gmx_enerdata_t*       GPU_FUNC_ARGUMENT(enerd),
+                                                const real            GPU_FUNC_ARGUMENT(lambdaQ),
                                                 GpuTaskCompletion GPU_FUNC_ARGUMENT(completionKind))
         GPU_FUNC_TERM_WITH_RETURN(false);
 
@@ -397,12 +407,14 @@ GPU_FUNC_QUALIFIER bool pme_gpu_try_finish_task(gmx_pme_t*               GPU_FUN
  * \param[in]  wcycle          The wallclock counter.
  * \param[out] forceWithVirial The output force and virial
  * \param[out] enerd           The output energies
+ * \param[in]  lambdaQ         The Coulomb lambda to use when calculating the results.
  */
 GPU_FUNC_QUALIFIER void pme_gpu_wait_and_reduce(gmx_pme_t*               GPU_FUNC_ARGUMENT(pme),
                                                 const gmx::StepWorkload& GPU_FUNC_ARGUMENT(stepWork),
                                                 gmx_wallcycle*           GPU_FUNC_ARGUMENT(wcycle),
                                                 gmx::ForceWithVirial* GPU_FUNC_ARGUMENT(forceWithVirial),
-                                                gmx_enerdata_t* GPU_FUNC_ARGUMENT(enerd)) GPU_FUNC_TERM;
+                                                gmx_enerdata_t*       GPU_FUNC_ARGUMENT(enerd),
+                                                const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
 
 /*! \brief
  * The PME GPU reinitialization function that is called both at the end of any PME computation and on any load balancing.