Merge branch 'origin/release-2020' into master

[alexxy/gromacs.git] / src / gromacs / mdlib / lincs_cuda.cuh

diff --git a/src/gromacs/mdlib/lincs_cuda.cuh b/src/gromacs/mdlib/lincs_cuda.cuh
index 06c8bb40ab0eb4abf0837c90227dd93d69a65e97..1d56e34303582d86e495efaf37d10457ead3f558 100644 (file)
--- a/src/gromacs/mdlib/lincs_cuda.cuh
+++ b/src/gromacs/mdlib/lincs_cuda.cuh
@@ -113,7 +113,7 @@ public:
      * Applies LINCS to coordinates and velocities, stored on GPU.
      * The results are not automatically copied back to the CPU memory.
      * Method uses this class data structures which should be updated
-     * when needed using set() and setPbc() method.
+     * when needed using set() method.
      *
      * \param[in]     d_x               Coordinates before timestep (in GPU memory)
      * \param[in,out] d_xp              Coordinates after timestep (in GPU memory). The
@@ -125,6 +125,7 @@ public:
      *                                  multipliers when velocities are updated)
      * \param[in]     computeVirial     If virial should be updated.
      * \param[in,out] virialScaled      Scaled virial tensor to be updated.
+     * \param[in]     pbcAiuc           PBC data.
      */
     void apply(const float3* d_x,
                float3*       d_xp,
@@ -132,7 +133,8 @@ public:
                float3*       d_v,
                const real    invdt,
                const bool    computeVirial,
-               tensor        virialScaled);
+               tensor        virialScaled,
+               const PbcAiuc pbcAiuc);
 
     /*! \brief
      * Update data-structures (e.g. after NB search step).
@@ -155,17 +157,6 @@ public:
      */
     void set(const t_idef& idef, const t_mdatoms& md);
 
-    /*! \brief
-     * Update PBC data.
-     *
-     * Converts pbc data from t_pbc into the PbcAiuc format and stores the latter.
-     *
-     * \todo Remove this method. LINCS should not manage PBC.
-     *
-     * \param[in] pbc The PBC data in t_pbc format.
-     */
-    void setPbc(const t_pbc* pbc);
-
     /*! \brief
      * Returns whether the maximum number of coupled constraints is supported
      * by the CUDA LINCS code.