/*
- *
+ *
* 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.
* 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:
* Gromacs Runs On Most of All Computer Systems
*/
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 bSaveEkinOld, 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 */