/*
- *
- * 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.
-
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- * 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
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*/
#ifndef _tgroup_h
#define _tgroup_h
-#include "typedefs.h"
-#include "network.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
-void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
- gmx_ekindata_t *ekind);
+void init_ekindata(FILE *log, gmx_mtop_t *mtop, t_grpopts *opts,
+ gmx_ekindata_t *ekind);
/* Allocate memory and set the grpnr array. */
void done_ekindata(gmx_ekindata_t *ekind);
/* Free the memory */
-void accumulate_u(t_commrec *cr,t_grpopts *opts,
- gmx_ekindata_t *ekind);
+void accumulate_u(t_commrec *cr, t_grpopts *opts,
+ gmx_ekindata_t *ekind);
/*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
/* Communicate subsystem - group velocities and subsystem ekin respectively
* and sum them up. Return them in grps.
*/
-real sum_ekin(t_grpopts *opts,gmx_ekindata_t *ekind, real *dekindlambda,
- gmx_bool bEkinFullStep,gmx_bool bSaveEkinOld, gmx_bool bScaleEkin);
+real sum_ekin(t_grpopts *opts, gmx_ekindata_t *ekind, real *dekindlambda,
+ gmx_bool bEkinFullStep, gmx_bool bScaleEkin);
/* Sum the group ekins into total ekin and calc temp per group,
* return total temperature.
*/
-void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
- t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda);
+void update_ekindata(int start, int homenr, gmx_ekindata_t *ekind,
+ t_grpopts *opts, rvec v[], t_mdatoms *md, real lambda);
/* Do the update of group velocities (if bNEMD) and
* (partial) group ekin.
*/
}
#endif
-#endif /* _tgroup_h */
+#endif /* _tgroup_h */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff