4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
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33 static char *SRCID_vcm_h = "$Id$";
40 #ident "@(#) vcm.h 1.9 9/29/97"
41 #endif /* HAVE_IDENT */
49 char **group_name; /* These two are copies to pointers in */
50 unsigned short *group_id; /* other structures. */
53 t_vcm *init_vcm(FILE *fp,t_topology *top,t_mdatoms *md,
54 int start,int homenr,int nstcomm);
56 extern void calc_vcm(FILE *log,int homenr,int start,
57 real mass[],rvec v[],rvec vcm);
59 extern void do_stopcm(FILE *log,int homenr,int start,
60 rvec v[],rvec mvcm,real tm,real invmass[]);
62 extern void check_cm(FILE *log,rvec mvcm,real tm);
64 /* remove global rotation of system by fitting to structure of nstcomm
66 extern void do_stoprot(FILE *log, int natoms, rvec box, rvec x[],
69 /* Do a per group center of mass things */
70 extern void calc_vcm_grp(FILE *log,int homenr,int start,real mass[],rvec v[],
73 extern void do_stopcm_grp(FILE *log,int homenr,int start,rvec v[],
74 t_vcm *vcm,real invmass[]);
76 extern void check_cm_grp(FILE *log,t_vcm *vcm);