/usr/include/gromacs/legacyheaders/tgroup.h is in libgromacs-dev 5.1.2-1ubuntu1.
This file is owned by root:root, with mode 0o644.
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* This file is part of the GROMACS molecular simulation package.
*
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#ifndef _tgroup_h
#define _tgroup_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);
/* 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);
/*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 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);
/* Do the update of group velocities (if bNEMD) and
* (partial) group ekin.
*/
#ifdef __cplusplus
}
#endif
#endif /* _tgroup_h */
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