2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2019, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
35 /*! \libinternal \file
37 * \brief Declaration of high-level functions of CUDA implementation of update and constrain class.
39 * \todo This should only list interfaces needed for libgromacs clients (e.g.
40 * management of coordinates, velocities and forces should not be here).
41 * \todo Change "cuda" suffix to "gpu"
43 * \author Artem Zhmurov <zhmurov@gmail.com>
45 * \ingroup module_mdlib
48 #ifndef GMX_MDLIB_UPDATE_CONSTRAIN_CUDA_H
49 #define GMX_MDLIB_UPDATE_CONSTRAIN_CUDA_H
51 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
52 #include "gromacs/mdtypes/group.h"
53 #include "gromacs/utility/arrayref.h"
54 #include "gromacs/utility/classhelpers.h"
65 class UpdateConstrainCuda
69 /*! \brief Create Update-Constrain object.
71 * \param[in] ir Input record data: LINCS takes number of iterations and order of
73 * \param[in] mtop Topology of the system: SETTLE gets the masses for O and H atoms
74 * and target O-H and H-H distances from this object.
75 * \param[in] commandStream GPU stream to use. Can be nullptr.
77 UpdateConstrainCuda(const t_inputrec &ir,
78 const gmx_mtop_t &mtop,
79 const void *commandStream);
81 ~UpdateConstrainCuda();
85 * This will extract temperature scaling factors from tcstat, transform them into the plain
86 * array and call the normal integrate method.
88 * \param[in] dt Timestep.
89 * \param[in] updateVelocities If the velocities should be constrained.
90 * \param[in] computeVirial If virial should be updated.
91 * \param[out] virial Place to save virial tensor.
92 * \param[in] doTempCouple If the temperature coupling should be performed.
93 * \param[in] tcstat Temperature coupling data.
94 * \param[in] doPressureCouple If the temperature coupling should be applied.
95 * \param[in] dtPressureCouple Period between pressure coupling steps
96 * \param[in] velocityScalingMatrix Parrinello-Rahman velocity scaling matrix
98 void integrate(real dt,
99 bool updateVelocities,
103 gmx::ArrayRef<const t_grp_tcstat> tcstat,
104 bool doPressureCouple,
105 float dtPressureCouple,
106 const matrix velocityScalingMatrix);
108 /*! \brief Set the pointers and update data-structures (e.g. after NB search step).
110 * \param[in,out] d_x Device buffer with coordinates.
111 * \param[in,out] d_v Device buffer with velocities.
112 * \param[in] d_f Device buffer with forces.
113 * \param[in] idef System topology
114 * \param[in] md Atoms data.
115 * \param[in] numTempScaleValues Number of temperature scaling groups. Zero for no temperature scaling.
117 void set(DeviceBuffer<float> d_x,
118 DeviceBuffer<float> d_v,
119 DeviceBuffer<float> d_f,
122 int numTempScaleValues);
127 * Converts PBC data from t_pbc into the PbcAiuc format and stores the latter.
129 * \param[in] pbc The PBC data in t_pbc format.
131 void setPbc(const t_pbc *pbc);
136 gmx::PrivateImplPointer<Impl> impl_;