include/tgroup.h

   1 /*
   2  *
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _tgroup_h
  37 #define _tgroup_h
  38
  39 #include "typedefs.h"
  40 #include "network.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 void init_ekindata(FILE *log,gmx_mtop_t *mtop,t_grpopts *opts,
  47                           gmx_ekindata_t *ekind);
  48 /* Allocate memory and set the grpnr array. */
  49
  50 void done_ekindata(gmx_ekindata_t *ekind);
  51 /* Free the memory */
  52
  53 void accumulate_u(t_commrec *cr,t_grpopts *opts,
  54                          gmx_ekindata_t *ekind);
  55
  56 /*extern void accumulate_ekin(t_commrec *cr,t_grpopts *opts,t_groups *grps);*/
  57 /* Communicate subsystem - group velocities and subsystem ekin respectively
  58  * and sum them up. Return them in grps.
  59  */
  60
  61 real sum_ekin(t_grpopts *opts,gmx_ekindata_t *ekind, real *dekindlambda,
  62                      gmx_bool bEkinFullStep,gmx_bool bSaveEkinOld, gmx_bool bScaleEkin);
  63 /* Sum the group ekins into total ekin and calc temp per group,
  64  * return total temperature.
  65  */
  66
  67 void update_ekindata(int start,int homenr,gmx_ekindata_t *ekind,
  68                             t_grpopts *opts,rvec v[],t_mdatoms *md,real lambda);
  69 /* Do the update of group velocities (if bNEMD) and
  70  * (partial) group ekin.
  71  */
  72
  73 #ifdef __cplusplus
  74 }
  75 #endif
  76
  77 #endif  /* _tgroup_h */