Page MenuHomec4science
Files F84477337

fix_nph.h
No OneTemporary
Actions

File Metadata

Created
Mon, Sep 23, 03:49

fix_nph.h
View Options

/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef FIX_NPH_H
#define FIX_NPH_H
#include "fix.h"
namespace LAMMPS_NS {
class FixNPH : public Fix {
public:
FixNPH(class LAMMPS *, int, char **);
~FixNPH();
int setmask();
void init();
void setup();
void initial_integrate();
void final_integrate();
void initial_integrate_respa(int,int);
void final_integrate_respa(int);
double thermo(int);
void write_restart(FILE *);
void restart(char *);
int modify_param(int, char **);
private:
int dimension;
double dtv,dtf,dthalf;
double boltz,nktv2p;
double vol0,nkt;
int press_couple,dilate_partial;
int p_flag[3]; // 1 if control P on this dim, 0 if not
double p_start[3],p_stop[3];
double p_freq[3],p_target[3];
double omega[3],omega_dot[3];
double p_current[3],dilation[3];
double drag,drag_factor;
double factor[3];
int kspace_flag; // 1 if KSpace invoked, 0 if not
int nrigid; // number of rigid fixes
int *rfix; // indices of rigid fixes
int nlevels_respa;
double *step_respa;
char *id_temp,*id_press;
class Compute *temperature,*pressure,*ptemperature;
int tflag,pflag;
void couple();
void box_dilate(int);
};
}
#endif

Event Timeline

c4science · Help