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lammps/src/USER-HADRESS/fix_lambdah_calc.h
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fix_lambdah_calc.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(lambdah/calc,FixLambdaHCalc)
#else
#ifndef LMP_FIX_LAMBDAH_CALC_H
#define LMP_FIX_LAMBDAH_CALC_H
#include "fix.h"
namespace LAMMPS_NS {
class FixLambdaHCalc : public Fix {
public:
FixLambdaHCalc(class LAMMPS *, int, char **);
~FixLambdaHCalc();
int setmask();
void init();
void setup(int);
void post_integrate();
double memory_usage();
double Length_Hyb,Length_ATRegion,Length_CGRegion;
int Hybrid_Style;
int Pressure_Comp_Flag,Pressure_Bin_Num,Pressure_Update_Frequency,Pressure_Update_Time_End, Pressure_Update_Time_Begin;
double Pressure_lambda_Increment;
int Density_Comp_Flag,Density_Compensation_Run,Density_Bin_Num,Density_Update_Frequency,Density_Update_Time_End,Density_Update_Time_Begin;
double Density_Bin_Size;
int Comp_Counter_H,Density_Counter_H;
double **Mean_grad_Comp_Density_Conv_H;
double Density_Ref;
double center_box[3];
int me;
double x0lo,x0hi,x1lo,x1hi,x2lo,x2hi,x0BoxSize;
double Density_Sigma_Gauss;
double Comp_Density_Scaling_factor_H;
int Density_Gauss_Int_Range;
double xmin_AT,xmax_AT;
private:
int nmolecules;
tagint idlo,idhi;
double *massproc_H,*masstotal_H;
double **com_H,**comall_H;
double Density_Fluctuation;
int **Comp_Density_Num_H, **Comp_Density_Num_all_H;
double **Int_Mean_Density_H, **Mean_Density_H, **grad_Comp_Density_Conv_H, **Mean_Comp_Density_Conv_H;
int Load_File_Flag;
double R_Start_Hybrid_1,R_Start_Hybrid_2,S_Start_Hybrid,r,cosr,sinr,sinx,cosx;
double *lambdaCM, **gradlambdaCM;
int *molmap_H; // convert molecule ID to local index
int molecules_in_group(tagint &, tagint &);
void Print_Compensation_Density();
void Load_Compensation_Density();
void Clear_File_Compensation_Density();
};
}
#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 indent does not exist
Self-explanatory.
E: Variable for fix indent is invalid style
Only equal-style variables can be used.
E: Variable for fix indent is not equal style
Only equal-style variables can be used.
*/
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