include/rmpbc.h

   1 /*
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   9  *                        VERSION 3.2.0
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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 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 extern void rm_pbc(t_idef *idef,int ePBC,int natoms,matrix box,rvec x[],
  50                    rvec x_s[]);
  51 /* Correct coordinates for atoms within every molecule for the periodic
  52  * boundary conditions such that every molecule is whole.
  53  * (note that mdrun only writes whole molecules)
  54  * x are the input coordinates, x_s the shifted coordinates where
  55  * the molecules are whole. x and x_s can be the same array.
  56  * natoms is the size of x and x_s and can be smaller than the number
  57  * of atoms in idef, but should only contain complete molecules.
  58  * When ePBC=-1, the type of pbc is guessed from the box matrix.
  59  */
  60
  61 extern void rm_gropbc(t_atoms *atoms,rvec x[],matrix box);
  62 /* Simple routine for use in analysis tools that just have a pdb or
  63  * similar file.
  64  */
  65
  66 #ifdef __cplusplus
  67 }
  68 #endif
  69
  70 #endif  /* _rmpbc_h */