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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. */
61 t_vcm
*init_vcm(FILE *fp
,t_topology
*top
,t_commrec
*cr
,t_mdatoms
*md
,
62 int start
,int homenr
,int nstcomm
);
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
);
68 extern void do_stopcm_grp(FILE *fp
,int start
,int homenr
,
69 rvec x
[],rvec v
[],t_vcm
*vcm
);
71 extern void check_cm_grp(FILE *fp
,t_vcm
*vcm
);