/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under 
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(gcmc/molecule,FixGCMCMolecule)

#else

#ifndef LMP_FIX_GCMC_MOLECULE_H
#define LMP_FIX_GCMC_MOLECULE_H

#include "stdio.h"
#include "fix.h"

namespace LAMMPS_NS {

class FixGCMCMolecule : public Fix {
 public:
  FixGCMCMolecule(class LAMMPS *, int, char **);
  ~FixGCMCMolecule();
  int setmask();
  void init();
  void pre_exchange();
  void connect(int, int, int *, int *);	
  void attempt_move();
  void attempt_deletion();
  void attempt_insertion();
  void sort(int *, int);
  double energy(int, int, int, int, double *);
  double compute_vector(int);
  double memory_usage();
  void write_restart(FILE *);
  void restart(char *);

 private:
  int ntype,nevery,seed;
  int ncycles,nexchanges,nmcmoves;;
  int ngas;           // # of gas molecules (or atoms) on all procs 
  int ngas_local;     // # of gas molecules (or atoms) on this proc 
  int ngas_before;    // # of gas molecules (or atoms) on procs < this proc
  int molflag;        // 0 = atomic, 1 = molecular system                                                
  int count_mol;      // number of initial water molecules
  int nummol;         // number of molecules other than water
  double nmove_attempts;   
  double nmove_successes;  
  double ndel_attempts;    
  double ndel_successes;   
  double ninsert_attempts; 
  double ninsert_successes;
  
  int nmax;
  double reservoir_temperature;
  double chemical_potential;
  double displace;
  double beta,zz,sigma,volume;
  double xlo,xhi,ylo,yhi,zlo,zhi;
  double *sublo,*subhi;
  int *local_gas_list;                           
  double **cutsq;
  class Pair *pair;
 
  class RanPark *random_equal;
  class RanPark *random_unequal;

  void options(int, char **);
};

}

#endif
#endif

/* ERROR/WARNING messages:

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Invalid atom type in fix GCMC command

UNDOCUMENTED

E: Cannot do GCMC on atoms in atom_modify first group

UNDOCUMENTED

W: Fix GCMC may delete atom with non-zero molecule ID

UNDOCUMENTED

E: Fix GCMC molecule command requires atom attribute molecule

UNDOCUMENTED

E: Fix GCMC molecule feature does not yet work

UNDOCUMENTED

E: Fix GCMC incompatible with given pair_style

UNDOCUMENTED

*/