/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
- *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
* To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
+#ifndef GMX_LEGACYHEADERS_TYPES_GROUP_H
+#define GMX_LEGACYHEADERS_TYPES_GROUP_H
-
-#include "simple.h"
+#include "gromacs/legacyheaders/types/simple.h"
#ifdef __cplusplus
extern "C" {
#endif
-
+
typedef struct {
- real Th; /* Temperature at half step */
- real T; /* Temperature at full step */
- tensor ekinh; /* Kinetic energy at half step */
- tensor ekinh_old; /* Kinetic energy at old half step */
- tensor ekinf; /* Kinetic energy at full step */
- real lambda; /* Berendsen coupling lambda */
- double ekinscalef_nhc;/* Scaling factor for NHC- full step */
- double ekinscaleh_nhc;/* Scaling factor for NHC- half step */
- double vscale_nhc; /* Scaling factor for NHC- velocity */
+ real Th; /* Temperature at half step */
+ real T; /* Temperature at full step */
+ tensor ekinh; /* Kinetic energy at half step */
+ tensor ekinh_old; /* Kinetic energy at old half step */
+ tensor ekinf; /* Kinetic energy at full step */
+ real lambda; /* Berendsen coupling lambda */
+ double ekinscalef_nhc; /* Scaling factor for NHC- full step */
+ double ekinscaleh_nhc; /* Scaling factor for NHC- half step */
+ double vscale_nhc; /* Scaling factor for NHC- velocity */
} t_grp_tcstat;
typedef struct {
- int nat; /* Number of atoms in this group */
- rvec u; /* Mean velocities of home particles */
- rvec uold; /* Previous mean velocities of home particles */
- double mA; /* Mass for topology A */
- double mB; /* Mass for topology B */
+ int nat; /* Number of atoms in this group */
+ rvec u; /* Mean velocities of home particles */
+ rvec uold; /* Previous mean velocities of home particles */
+ double mA; /* Mass for topology A */
+ double mB; /* Mass for topology B */
} t_grp_acc;
typedef struct {
- real cos_accel; /* The acceleration for the cosine profile */
- real mvcos; /* The cos momenta of home particles */
- real vcos; /* The velocity of the cosine profile */
+ real cos_accel; /* The acceleration for the cosine profile */
+ real mvcos; /* The cos momenta of home particles */
+ real vcos; /* The velocity of the cosine profile */
} t_cos_acc;
typedef struct {
- gmx_bool bNEMD;
- int ngtc; /* The number of T-coupling groups */
- t_grp_tcstat *tcstat; /* T-coupling data */
- tensor **ekin_work_alloc; /* Allocated locations of ekin_work */
- tensor **ekin_work; /* Work arrays for tcstat per thread */
- int ngacc; /* The number of acceleration groups */
- t_grp_acc *grpstat; /* Acceleration data */
- tensor ekin; /* overall kinetic energy */
- tensor ekinh; /* overall 1/2 step kinetic energy */
- real dekindl; /* dEkin/dlambda at half step */
- real dekindl_old; /* dEkin/dlambda at old half step */
- t_cos_acc cosacc; /* Cosine acceleration data */
+ gmx_bool bNEMD;
+ int ngtc; /* The number of T-coupling groups */
+ t_grp_tcstat *tcstat; /* T-coupling data */
+ tensor **ekin_work_alloc; /* Allocated locations for *_work members */
+ tensor **ekin_work; /* Work arrays for tcstat per thread */
+ real **dekindl_work; /* Work location for dekindl per thread */
+ int ngacc; /* The number of acceleration groups */
+ t_grp_acc *grpstat; /* Acceleration data */
+ tensor ekin; /* overall kinetic energy */
+ tensor ekinh; /* overall 1/2 step kinetic energy */
+ real dekindl; /* dEkin/dlambda at half step */
+ real dekindl_old; /* dEkin/dlambda at old half step */
+ t_cos_acc cosacc; /* Cosine acceleration data */
} gmx_ekindata_t;
-#define GID(igid,jgid,gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))
+#define GID(igid, jgid, gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))
#ifdef __cplusplus
}
#endif
+#endif