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/*
*
* 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.
* 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
* 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.
*
* 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
*/
#include "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 */
} 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 */
} 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 */
} t_cos_acc;
typedef struct {
gmx_bool bNEMD;
int ngtc; /* The number of T-coupling groups */
t_grp_tcstat *tcstat; /* T-coupling data */
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))
#ifdef __cplusplus
}
#endif
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