src/gromacs/mdlib/vcm.h

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  37 #ifndef GMX_MDLIB_VCM_H
  38 #define GMX_MDLIB_VCM_H
  39
  40 #include <stdio.h>
  41
  42 #include "gromacs/legacyheaders/types/inputrec.h"
  43 #include "gromacs/legacyheaders/types/mdatom.h"
  44 #include "gromacs/math/vectypes.h"
  45 #include "gromacs/utility/basedefinitions.h"
  46 #include "gromacs/utility/real.h"
  47
  48 struct gmx_groups_t;
  49
  50 typedef struct {
  51     int        nr;             /* Number of groups                    */
  52     int        mode;           /* One of the enums above              */
  53     gmx_bool   ndim;           /* The number of dimensions for corr.  */
  54     real      *group_ndf;      /* Number of degrees of freedom        */
  55     rvec      *group_p;        /* Linear momentum per group           */
  56     rvec      *group_v;        /* Linear velocity per group           */
  57     rvec      *group_x;        /* Center of mass per group            */
  58     rvec      *group_j;        /* Angular momentum per group          */
  59     rvec      *group_w;        /* Angular velocity (omega)            */
  60     tensor    *group_i;        /* Moment of inertia per group         */
  61     real      *group_mass;     /* Mass per group                      */
  62     char     **group_name;     /* These two are copies to pointers in */
  63 } t_vcm;
  64
  65 t_vcm *init_vcm(FILE *fp, gmx_groups_t *groups, t_inputrec *ir);
  66
  67 /* Do a per group center of mass things */
  68 void calc_vcm_grp(int start, int homenr, t_mdatoms *md,
  69                   rvec x[], rvec v[], t_vcm *vcm);
  70
  71 void do_stopcm_grp(int start, int homenr,
  72                    unsigned short *group_id,
  73                    rvec x[], rvec v[], t_vcm *vcm);
  74
  75 void check_cm_grp(FILE *fp, t_vcm *vcm, t_inputrec *ir, real Temp_Max);
  76
  77 #endif