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 aea6938831729da411e800464e2aa2d30e2ca010..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
@@ -157,6 +157,14 @@ public:
      */
     void set(const t_idef& idef, const t_mdatoms& md);
 
+    /*! \brief
+     * Returns whether the maximum number of coupled constraints is supported
+     * by the CUDA LINCS code.
+     *
+     * \param[in] mtop The molecular topology
+     */
+    static bool isNumCoupledConstraintsSupported(const gmx_mtop_t& mtop);
+
 private:
     //! CUDA stream
     CommandStream commandStream_;