include/vcm.h

   1 /*
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  36
  37 #ifndef _vcm_h
  38 #define _vcm_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include "sysstuff.h"
  45 #include "typedefs.h"
  46
  47 typedef struct {
  48   int    nr;                   /* Number of groups                    */
  49   int    mode;                 /* One of the enums above              */
  50   rvec   *group_p;             /* Linear momentum per group           */
  51   rvec   *group_v;             /* Linear velocity per group           */
  52   rvec   *group_x;             /* Center of mass per group            */
  53   rvec   *group_j;             /* Angular momentum per group          */
  54   rvec   *group_w;             /* Angular velocity (omega)            */
  55   tensor *group_i;             /* Moment of inertia per group         */
  56   real   *group_mass;          /* Mass per group                      */
  57   char   **group_name;         /* These two are copies to pointers in */
  58   unsigned short *group_id;    /* other structures.                   */
  59 } t_vcm;
  60
  61 t_vcm *init_vcm(FILE *fp,t_topology *top,t_commrec *cr,t_mdatoms *md,
  62                 int start,int homenr,int nstcomm);
  63
  64 /* Do a per group center of mass things */
  65 extern void calc_vcm_grp(FILE *fp,int start,int homenr,real mass[],
  66                          rvec x[],rvec v[],t_vcm *vcm);
  67
  68 extern void do_stopcm_grp(FILE *fp,int start,int homenr,
  69                           rvec x[],rvec v[],t_vcm *vcm);
  70
  71 extern void check_cm_grp(FILE *fp,t_vcm *vcm);
  72
  73 #endif /* _vcm_h */