src/kernel/dum_parm.h

   1 /*
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   4  *                This source code is part of
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  10  *                        VERSION 3.1
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  12  * This program is free software; you can redistribute it and/or
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  32
  33 #ifndef _dum_parm_h
  34 #define _dum_parm_h
  35
  36
  37 #include "typedefs.h"
  38 #include "grompp.h"
  39
  40 extern int set_dummies(bool bVerbose, t_atoms *atoms,  t_atomtype atype,
  41                        t_params plist[]);
  42 /* set parameters for dummy atoms, return number of dummies */
  43
  44 extern void set_dummies_ptype(bool bVerbose, t_idef *idef, t_atoms *atoms);
  45 /* set ptype to Dummy for dummy atoms */
  46
  47 extern void clean_dum_bondeds(t_params *ps, int natoms, bool bRmDumBds);
  48 /* remove all bonded interaction (bonds, angles and diherals) that
  49    have become obsolete due to dummy atom constructions */
  50
  51 #endif  /* _dum_parm_h */