Commit ff002a86 authored by sjplimp's avatar sjplimp
Browse files

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1813 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 683e19da
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@@ -34,6 +34,7 @@ if ($1 == 1) then
  cp dihedral_multi_harmonic.cpp ..
  cp dihedral_opls.cpp ..
  cp dump_bond.cpp ..
  cp fix_bond_swap.cpp ..
  cp improper.cpp ..
  cp improper_cvff.cpp ..
  cp improper_harmonic.cpp ..
@@ -68,6 +69,7 @@ if ($1 == 1) then
  cp dihedral_multi_harmonic.h ..
  cp dihedral_opls.h ..
  cp dump_bond.h ..
  cp fix_bond_swap.h ..
#  cp improper.h ..
  cp improper_cvff.h ..
  cp improper_harmonic.h ..
@@ -107,6 +109,7 @@ else if ($1 == 0) then
  rm ../dihedral_multi_harmonic.cpp
  rm ../dihedral_opls.cpp
  rm ../dump_bond.cpp
  rm ../fix_bond_swap.cpp
  rm ../improper.cpp
  rm ../improper_cvff.cpp
  rm ../improper_harmonic.cpp
@@ -141,6 +144,7 @@ else if ($1 == 0) then
  rm ../dihedral_multi_harmonic.h
  rm ../dihedral_opls.h
  rm ../dump_bond.h
  rm ../fix_bond_swap.h
#  rm ../improper.h
  rm ../improper_cvff.h
  rm ../improper_harmonic.h
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/* ----------------------------------------------------------------------
   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.
------------------------------------------------------------------------- */

#ifndef FIX_BONDSWAP_H
#define FIX_BONDSWAP_H

#include "fix.h"
#include "pair.h"

namespace LAMMPS_NS {

class FixBondSwap : public Fix {
 public:
  FixBondSwap(class LAMMPS *, int, char **);
  ~FixBondSwap();
  int setmask();
  void init();
  void init_list(int, class NeighList *);
  void pre_neighbor();
  int modify_param(int, char **);
  double compute_vector(int);
  double memory_usage();

 private:
  double fraction,cutsq;
  int nmax,tflag;
  int *alist;
  int naccept,foursome;
  int angleflag;
  char *id_temp;
  int *type;
  double **x;
  
  class NeighList *list;
  class Compute *temperature;
  class RanMars *random;

  double dist_rsq(int, int);
  double pair_eng(int, int);
  double bond_eng(int, int, int);
  double angle_eng(int, int, int, int);
};

}

#endif
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@@ -90,9 +90,11 @@ DumpStyle(bond,DumpBond)
#endif

#ifdef FixInclude
#include "fix_bond_swap.h"
#endif

#ifdef FixClass
FixStyle(bond/swap,FixBondSwap)
#endif

#ifdef ImproperInclude