include/vcm.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  35
  36 #ifndef _vcm_h
  37 #define _vcm_h
  38
  39 #include "sysstuff.h"
  40 #include "typedefs.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46
  47 typedef struct {
  48   int    nr;                   /* Number of groups                    */
  49   int    mode;                 /* One of the enums above              */
  50   gmx_bool   ndim;                 /* The number of dimensions for corr.  */
  51   real   *group_ndf;           /* Number of degrees of freedom        */
  52   rvec   *group_p;             /* Linear momentum per group           */
  53   rvec   *group_v;             /* Linear velocity per group           */
  54   rvec   *group_x;             /* Center of mass per group            */
  55   rvec   *group_j;             /* Angular momentum per group          */
  56   rvec   *group_w;             /* Angular velocity (omega)            */
  57   tensor *group_i;             /* Moment of inertia per group         */
  58   real   *group_mass;          /* Mass per group                      */
  59   char   **group_name;         /* These two are copies to pointers in */
  60 } t_vcm;
  61
  62 t_vcm *init_vcm(FILE *fp,gmx_groups_t *groups,t_inputrec *ir);
  63
  64 /* Do a per group center of mass things */
  65 void calc_vcm_grp(FILE *fp,int start,int homenr,t_mdatoms *md,
  66                          rvec x[],rvec v[],t_vcm *vcm);
  67
  68 void do_stopcm_grp(FILE *fp,int start,int homenr,
  69                           unsigned short *group_id,
  70                           rvec x[],rvec v[],t_vcm *vcm);
  71
  72 void check_cm_grp(FILE *fp,t_vcm *vcm,t_inputrec *ir,real Temp_Max);
  73
  74
  75 #ifdef __cplusplus
  76 }
  77 #endif
  78
  79
  80 #endif /* _vcm_h */