include/types/pbc.h

   1 /*
   2  *
   3  *                This source code is part of
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35 #ifndef _pbc_h
  36 #define _pbc_h
  37
  38
  39 #include "simple.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 /* Maximum number of combinations of single triclinic box vectors
  46  * required to shift atoms that are within a brick of the size of
  47  * the diagonal of the box to within the maximum cut-off distance.
  48  */
  49 #define MAX_NTRICVEC 12
  50
  51 typedef struct {
  52   int    ndim_ePBC;
  53   int    ePBCDX;
  54   int    dim;
  55   matrix box;
  56   rvec   fbox_diag;
  57   rvec   hbox_diag;
  58   rvec   mhbox_diag;
  59   real   max_cutoff2;
  60   gmx_bool   bLimitDistance;
  61   real   limit_distance2;
  62   int    ntric_vec;
  63   ivec   tric_shift[MAX_NTRICVEC];
  64   rvec   tric_vec[MAX_NTRICVEC];
  65 } t_pbc;
  66
  67 #ifdef __cplusplus
  68 }
  69 #endif
  70
  71 #endif