Check q perturbation when PME on GPU is tested

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

diff --git a/src/gromacs/ewald/pme.h b/src/gromacs/ewald/pme.h
index 5f6e83f7175d271ab82cd0f777ecf73222e5959f..642967d9e43b2ec35cb52c69cd07f7ff3708c512 100644 (file)
--- a/src/gromacs/ewald/pme.h
+++ b/src/gromacs/ewald/pme.h
@@ -64,6 +64,7 @@ struct t_nrnb;
 struct PmeGpu;
 struct gmx_wallclock_gpu_pme_t;
 struct gmx_device_info_t;
+struct gmx_mtop_t;
 struct gmx_pme_t;
 struct gmx_wallcycle;
 struct NumPmeDomains;
@@ -261,11 +262,12 @@ bool pme_gpu_supports_build(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, std::string *error);
+bool pme_gpu_supports_input(const t_inputrec &ir, const gmx_mtop_t &mtop, std::string *error);
 
 /*! \brief
  * Returns the active PME codepath (CPU, GPU, mixed).