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pair_lj_cut_hars_cg.h
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rLAMMPS lammps
pair_lj_cut_hars_cg.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
/
cg
,
PairLJCutHARSCG
)
#else
#ifndef LMP_PAIR_LJ_CUT_HARS_CG_H
#define LMP_PAIR_LJ_CUT_HARS_CG_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairLJCutHARSCG
:
public
Pair
{
public:
PairLJCutHARSCG
(
class
LAMMPS
*
);
virtual
~
PairLJCutHARSCG
();
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
CG_Print_Compensation_Energy
();
void
CG_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
AllCoarseGrained
;
double
*
CG_Ave_Mean_Density_H
,
CG_grad_Ave_Mean_Density_H
;
//private:
int
me
;
virtual
void
allocate
();
int
H_AdResS_allocated
;
int
**
Comp_Energy_Num_H
,
**
Comp_Energy_Num_all_H
,
Comp_Counter_H
;
double
CG_lambda_Increment
;
int
CG_Bin_Num
,
CG_Update_Frequency
,
CG_Update_Time_End
,
CG_Update_Time_Begin
;
int
CG_Pressure_Compensation_Run
,
Density_Compensation_Run
;
int
CG_Pressure_Comp_Flag
,
CG_Density_Comp_Flag
;
double
CG_Density_Bin_Size
,
**
CG_Mean_grad_Comp_Density_Conv_H
,
CG_x0BoxSize
;
int
CG_Density_Bin_Num
,
CG_Density_Update_Frequency
,
CG_Density_Update_Time_Begin
,
CG_Density_Update_Time_End
;
double
**
Int_Mean_Energy_H
,
**
Comp_Energy_H
,
**
Comp_Energy_all_H
,
**
Mean_Energy_H
,
**
Mean_Comp_Energy_H
;
double
*
CG_center_box
,
CG_x0lo
;
int
CG_Hybrid_Style
;
int
nmolecules
;
tagint
idlo
,
idhi
;
double
*
massproc_H
,
*
masstotal_H
;
double
**
mol_f_H
,
**
mol_f_all_H
;
int
CG_Restart_Time_Step
;
//double **drift_f_H, **drift_f_all_H;
//int nbin_H;
int
*
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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