Set temperature scaling groups upon construction of integrator

[alexxy/gromacs.git] / src / gromacs / mdlib / update_constrain_gpu_impl.cpp

diff --git a/src/gromacs/mdlib/update_constrain_gpu_impl.cpp b/src/gromacs/mdlib/update_constrain_gpu_impl.cpp
index dc2b0421c3d8ce1ce1e1e0e959bdb6a7dc3abd67..b0f3872860900129780a8fe75ee9ec9f42e7e206 100644 (file)
--- a/src/gromacs/mdlib/update_constrain_gpu_impl.cpp
+++ b/src/gromacs/mdlib/update_constrain_gpu_impl.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -58,6 +58,7 @@ class UpdateConstrainGpu::Impl
 
 UpdateConstrainGpu::UpdateConstrainGpu(const t_inputrec& /* ir   */,
                                        const gmx_mtop_t& /* mtop */,
+                                       const int /* numTempScaleValues */,
                                        const DeviceContext& /* deviceContext */,
                                        const DeviceStream& /* deviceStream */,
                                        GpuEventSynchronizer* /* xUpdatedOnDevice */,
@@ -101,8 +102,7 @@ void UpdateConstrainGpu::set(DeviceBuffer<RVec> /* d_x */,
                              DeviceBuffer<RVec> /* d_v */,
                              const DeviceBuffer<RVec> /* d_f */,
                              const InteractionDefinitions& /* idef */,
-                             const t_mdatoms& /* md */,
-                             const int /* numTempScaleValues */)
+                             const t_mdatoms& /* md */)
 {
     GMX_ASSERT(!impl_,
                "A CPU stub for UpdateConstrain was called instead of the correct implementation.");