include/rmpbc.h

   1 /*
   2  *
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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
  36 #ifndef _rmpbc_h
  37 #define _rmpbc_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47
  48 #include "typedefs.h"
  49
  50 extern void rm_pbc(t_idef *idef,int ePBC,int natoms,matrix box,rvec x[],
  51                    rvec x_s[]);
  52 /* Correct coordinates for atoms within every molecule for the periodic
  53  * boundary conditions such that every molecule is whole.
  54  * (note that mdrun only writes whole molecules)
  55  * x are the input coordinates, x_s the shifted coordinates where
  56  * the molecules are whole. x and x_s can be the same array.
  57  * natoms is the size of x and x_s and can be smaller than the number
  58  * of atoms in idef, but should only contain complete molecules.
  59  * When ePBC=-1, the type of pbc is guessed from the box matrix.
  60  */
  61
  62 extern void rm_gropbc(t_atoms *atoms,rvec x[],matrix box);
  63 /* Simple routine for use in analysis tools that just have a pdb or
  64  * similar file.
  65  */
  66
  67 #ifdef __cplusplus
  68 }
  69 #endif
  70
  71 #endif  /* _rmpbc_h */