include/vcm.h

   1 /*
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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.
  14
  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _vcm_h
  37 #define _vcm_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50
  51 typedef struct {
  52   int    nr;                   /* Number of groups                    */
  53   int    mode;                 /* One of the enums above              */
  54   bool   ndim;                 /* The number of dimensions for corr.  */
  55   real   *group_ndf;           /* Number of degrees of freedom        */
  56   rvec   *group_p;             /* Linear momentum per group           */
  57   rvec   *group_v;             /* Linear velocity per group           */
  58   rvec   *group_x;             /* Center of mass per group            */
  59   rvec   *group_j;             /* Angular momentum per group          */
  60   rvec   *group_w;             /* Angular velocity (omega)            */
  61   tensor *group_i;             /* Moment of inertia per group         */
  62   real   *group_mass;          /* Mass per group                      */
  63   char   **group_name;         /* These two are copies to pointers in */
  64 } t_vcm;
  65
  66 t_vcm *init_vcm(FILE *fp,gmx_groups_t *groups,t_inputrec *ir);
  67
  68 /* Do a per group center of mass things */
  69 extern void calc_vcm_grp(FILE *fp,int start,int homenr,t_mdatoms *md,
  70                          rvec x[],rvec v[],t_vcm *vcm);
  71
  72 extern void do_stopcm_grp(FILE *fp,int start,int homenr,
  73                           unsigned short *group_id,
  74                           rvec x[],rvec v[],t_vcm *vcm);
  75
  76 extern void check_cm_grp(FILE *fp,t_vcm *vcm,t_inputrec *ir,real Temp_Max);
  77
  78
  79 #ifdef __cplusplus
  80 }
  81 #endif
  82
  83
  84 #endif /* _vcm_h */