src/gromacs/mdlib/tgroup.h

   1 /*
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  37 #ifndef GMX_MDLIB_TGROUP_H
  38 #define GMX_MDLIB_TGROUP_H
  39
  40 #include <cstdio>
  41
  42 #include "gromacs/math/vectypes.h"
  43 #include "gromacs/utility/basedefinitions.h"
  44 #include "gromacs/utility/real.h"
  45
  46 struct gmx_ekindata_t;
  47 struct gmx_mtop_t;
  48 struct t_commrec;
  49 struct t_grpopts;
  50 struct t_mdatoms;
  51
  52 void init_ekindata(FILE *log, gmx_mtop_t *mtop,
  53                    t_grpopts *opts,
  54                    gmx_ekindata_t *ekind);
  55 /* Allocate memory and set the grpnr array. */
  56
  57 void done_ekindata(gmx_ekindata_t *ekind);
  58 /* Free the memory */
  59
  60 void accumulate_u(t_commrec *cr, t_grpopts *opts,
  61                   gmx_ekindata_t *ekind);
  62
  63 /* Communicate subsystem - group velocities and subsystem ekin respectively
  64  * and sum them up. Return them in grps.
  65  */
  66
  67 real sum_ekin(t_grpopts *opts, gmx_ekindata_t *ekind, real *dekindlambda,
  68               gmx_bool bEkinFullStep, gmx_bool bScaleEkin);
  69 /* Sum the group ekins into total ekin and calc temp per group,
  70  * return total temperature.
  71  */
  72
  73 void update_ekindata(int start, int homenr, gmx_ekindata_t *ekind,
  74                      t_grpopts *opts, rvec v[], t_mdatoms *md, real lambda);
  75 /* Do the update of group velocities (if bNEMD) and
  76  * (partial) group ekin.
  77  */
  78
  79 #endif