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, 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/basedefinitions.h"
44 #include "gromacs/utility/real.h"
45 #include "gromacs/utility/smalloc.h"
48 real Th = 0; /* Temperature at half step */
49 real T = 0; /* Temperature at full step */
50 tensor ekinh = {{0}}; /* Kinetic energy at half step */
51 tensor ekinh_old = {{0}}; /* Kinetic energy at old half step */
52 tensor ekinf = {{0}}; /* Kinetic energy at full step */
53 real lambda = 0; /* Berendsen coupling lambda */
54 double ekinscalef_nhc = 0; /* Scaling factor for NHC- full step */
55 double ekinscaleh_nhc = 0; /* Scaling factor for NHC- half step */
56 double vscale_nhc = 0; /* Scaling factor for NHC- velocity */
60 int nat; /* Number of atoms in this group */
61 rvec u; /* Mean velocities of home particles */
62 rvec uold; /* Previous mean velocities of home particles */
63 double mA; /* Mass for topology A */
64 double mB; /* Mass for topology B */
68 real cos_accel; /* The acceleration for the cosine profile */
69 real mvcos; /* The cos momenta of home particles */
70 real vcos; /* The velocity of the cosine profile */
73 struct gmx_ekindata_t {
75 int ngtc; /* The number of T-coupling groups */
76 int nthreads; /* For size of ekin_work */
77 std::vector<t_grp_tcstat> tcstat; /* T-coupling data */
78 tensor **ekin_work_alloc; /* Allocated locations for *_work members */
79 tensor **ekin_work; /* Work arrays for tcstat per thread */
80 real **dekindl_work; /* Work location for dekindl per thread */
81 int ngacc; /* The number of acceleration groups */
82 std::vector<t_grp_acc> grpstat; /* Acceleration data */
83 tensor ekin; /* overall kinetic energy */
84 tensor ekinh; /* overall 1/2 step kinetic energy */
85 real dekindl; /* dEkin/dlambda at half step */
86 real dekindl_old; /* dEkin/dlambda at old half step */
87 t_cos_acc cosacc; /* Cosine acceleration data */
92 #define GID(igid, jgid, gnr) (((igid) < (jgid)) ? ((igid)*(gnr)+(jgid)) : ((jgid)*(gnr)+(igid)))