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fix_softcore_ee.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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(softcore/ee,FixSoftcoreEE)
#else
#ifndef LMP_FIX_SOFTCORE_EE_H
#define LMP_FIX_SOFTCORE_EE_H
#include "fix.h"
#include "random_park.h"
#include "pair_alchemical.h"
namespace LAMMPS_NS {
class FixSoftcoreEE : public Fix {
public:
FixSoftcoreEE(class LAMMPS *, int, char **);
~FixSoftcoreEE();
int setmask();
void init();
void initial_integrate(int);
void pre_reverse(int,int);
double compute_vector(int);
private:
int current_node;
int new_node;
int must_change_node;
int seed;
double minus_beta;
int gridsize;
double *weight;
int downhill;
RanPark *random;
void change_node(int);
int select_node(double*);
int number_of_atoms();
int npairs;
int *compute_flag;
class PairAlchemical **pair;
int nmax;
double **f_soft;
int eflag;
int vflag;
double **f;
double eng_vdwl;
double eng_coul;
};
}
#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: Variable name for fix adapt does not exist
Self-explanatory.
E: Variable for fix adapt is invalid style
Only equal-style variables can be used.
E: Fix adapt pair style does not exist
Self-explanatory
E: Fix adapt pair style param not supported
The pair style does not know about the parameter you specified.
E: Fix adapt type pair range is not valid for pair hybrid sub-style
Self-explanatory.
E: Fix adapt kspace style does not exist
Self-explanatory.
E: Fix adapt requires atom attribute diameter
The atom style being used does not specify an atom diameter.
*/