2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2018,2019,2021, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
37 #ifndef GMX_MDTYPES_GROUP_H
38 #define GMX_MDTYPES_GROUP_H
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/utility/real.h"
44 #include "gromacs/utility/smalloc.h"
48 //! Temperature at half step
50 //! Temperature at full step
52 //! Kinetic energy at half step
53 tensor ekinh = { { 0 } };
54 //! Kinetic energy at old half step
55 tensor ekinh_old = { { 0 } };
56 //! Kinetic energy at full step
57 tensor ekinf = { { 0 } };
58 //! Berendsen coupling lambda
60 //! Scaling factor for NHC- full step
61 double ekinscalef_nhc = 0;
62 //! Scaling factor for NHC- half step
63 double ekinscaleh_nhc = 0;
64 //! Scaling factor for NHC- velocity
65 double vscale_nhc = 0;
70 //! The acceleration for the cosine profile
72 //! The cos momenta of home particles
74 //! The velocity of the cosine profile
81 gmx_ekindata_t(int numTempCoupleGroups, real cos_accel, int numThreads);
82 //! The number of T-coupling groups
85 std::vector<t_grp_tcstat> tcstat;
86 //! Allocated locations for *_work members
87 tensor** ekin_work_alloc = nullptr;
88 //! Work arrays for tcstat per thread
89 tensor** ekin_work = nullptr;
90 //! Work location for dekindl per thread
91 real** dekindl_work = nullptr;
92 //! overall kinetic energy
93 tensor ekin = { { 0 } };
94 //! overall 1/2 step kinetic energy
95 tensor ekinh = { { 0 } };
96 //! dEkin/dlambda at half step
98 //! dEkin/dlambda at old half step
100 //! Cosine acceleration data
106 //! For size of ekin_work
110 #define GID(igid, jgid, gnr) \
111 (((igid) < (jgid)) ? ((igid) * (gnr) + (jgid)) : ((jgid) * (gnr) + (igid)))