/usr/include/gromacs/legacyheaders/vcm.h is in libgromacs-dev 5.1.2-1ubuntu1.
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* This file is part of the GROMACS molecular simulation package.
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#ifndef _vcm_h
#define _vcm_h
#include <stdio.h>
#include "gromacs/legacyheaders/types/inputrec.h"
#include "gromacs/legacyheaders/types/mdatom.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
struct gmx_groups_t;
typedef struct {
int nr; /* Number of groups */
int mode; /* One of the enums above */
gmx_bool ndim; /* The number of dimensions for corr. */
real *group_ndf; /* Number of degrees of freedom */
rvec *group_p; /* Linear momentum per group */
rvec *group_v; /* Linear velocity per group */
rvec *group_x; /* Center of mass per group */
rvec *group_j; /* Angular momentum per group */
rvec *group_w; /* Angular velocity (omega) */
tensor *group_i; /* Moment of inertia per group */
real *group_mass; /* Mass per group */
char **group_name; /* These two are copies to pointers in */
} t_vcm;
t_vcm *init_vcm(FILE *fp, struct gmx_groups_t *groups, t_inputrec *ir);
/* Do a per group center of mass things */
void calc_vcm_grp(int start, int homenr, t_mdatoms *md,
rvec x[], rvec v[], t_vcm *vcm);
void do_stopcm_grp(int start, int homenr,
unsigned short *group_id,
rvec x[], rvec v[], t_vcm *vcm);
void check_cm_grp(FILE *fp, t_vcm *vcm, t_inputrec *ir, real Temp_Max);
#ifdef __cplusplus
}
#endif
#endif /* _vcm_h */
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