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fix_latte.h
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Wed, Jun 5, 11:34

fix_latte.h
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/* -*- c++ -*- ----------------------------------------------------------
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(latte,FixLatte)
#else
#ifndef LMP_FIX_LATTE_H
#define LMP_FIX_LATTE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixLatte : public Fix {
public:
FixLatte(class LAMMPS *, int, char **);
virtual ~FixLatte();
int setmask();
void init();
void init_list(int, class NeighList *);
void setup(int);
void min_setup(int);
void initial_integrate(int);
void pre_reverse(int, int);
void post_force(int);
void final_integrate();
void reset_dt();
double compute_scalar();
double memory_usage();
protected:
char *id_pe;
int coulomb,pbcflag,pe_peratom,virial_global,virial_peratom,neighflag;
int eflag_caller;
int nmax;
double *qpotential;
double **flatte;
double latte_energy;
class NeighList *list;
class Compute *c_pe;
};
}
#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.
*/

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