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
   8  *
   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
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _vcm_h
  37 #define _vcm_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45
  46 typedef struct {
  47   int    nr;                   /* Number of groups                    */
  48   int    mode;                 /* One of the enums above              */
  49   bool   ndim;                 /* The number of dimensions for corr.  */
  50   real   *group_ndf;           /* Number of degrees of freedom        */
  51   rvec   *group_p;             /* Linear momentum per group           */
  52   rvec   *group_v;             /* Linear velocity per group           */
  53   rvec   *group_x;             /* Center of mass per group            */
  54   rvec   *group_j;             /* Angular momentum per group          */
  55   rvec   *group_w;             /* Angular velocity (omega)            */
  56   tensor *group_i;             /* Moment of inertia per group         */
  57   real   *group_mass;          /* Mass per group                      */
  58   char   **group_name;         /* These two are copies to pointers in */
  59 } t_vcm;
  60
  61 t_vcm *init_vcm(FILE *fp,gmx_groups_t *groups,t_inputrec *ir);
  62
  63 /* Do a per group center of mass things */
  64 extern void calc_vcm_grp(FILE *fp,int start,int homenr,t_mdatoms *md,
  65                          rvec x[],rvec v[],t_vcm *vcm);
  66
  67 extern void do_stopcm_grp(FILE *fp,int start,int homenr,
  68                           unsigned short *group_id,
  69                           rvec x[],rvec v[],t_vcm *vcm);
  70
  71 extern void check_cm_grp(FILE *fp,t_vcm *vcm,t_inputrec *ir,real Temp_Max);
  72
  73 #endif /* _vcm_h */