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pair_lj_cut_hars_at.h
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Sun, Jul 7, 00:02

pair_lj_cut_hars_at.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 PAIR_CLASS
PairStyle(lj/cut/hars/at,PairLJCutHARSAT)
#else
#ifndef LMP_PAIR_LJ_CUT_HARS_AT_H
#define LMP_PAIR_LJ_CUT_HARS_AT_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJCutHARSAT : public Pair {
public:
PairLJCutHARSAT(class LAMMPS *);
virtual ~PairLJCutHARSAT();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
void init_list(int, class NeighList *);
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
void compute_inner();
void compute_middle();
void compute_outer(int, int);
void AT_Print_Compensation_Energy();
void AT_Update_Compensation_Energy();
protected:
double cut_global;
double **cut;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
double *cut_respa;
class FixLambdaHCalc *lambda_H_fix;
int AllAtomistic;
virtual void allocate();
//private:
int me;
int H_AdResS_allocated;
int **Comp_Energy_Num_H,**Comp_Energy_Num_all_H, Comp_Counter_H;
double AT_lambda_Increment;
int AT_Bin_Num, AT_Update_Frequency, AT_Update_Time_End, AT_Update_Time_Begin;
int AT_Pressure_Compensation_Run;
int AT_Pressure_Comp_Flag;
double *AT_center_box,AT_x0lo;
int AT_Hybrid_Style;
double **Int_Mean_Energy_H, **Comp_Energy_H, **Comp_Energy_all_H, **Mean_Energy_H, **Mean_Comp_Energy_H;
int nmolecules;
tagint idlo,idhi;
double *AT_massproc_H,*AT_masstotal_H;
double **AT_mol_f_H, **AT_mol_f_all_H;
int *AT_molmap_H; // convert molecule ID to local index
int Load_File_Flag;
int molecules_in_group(tagint &, tagint &);
void Load_Compensation_Pressure();
void H_AdResS_Allocation();
};
}
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
*/

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