git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3951 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2010-04-02 16:53:40 +00:00
parent 02ac8178c5
commit 75c51a178d
30 changed files with 3477 additions and 3896 deletions

View File

@ -20,54 +20,14 @@ FixStyle(nph,FixNPH)
#ifndef LMP_FIX_NPH_H
#define LMP_FIX_NPH_H
#include "fix.h"
#include "fix_nh.h"
namespace LAMMPS_NS {
class FixNPH : public Fix {
class FixNPH : public FixNH {
public:
FixNPH(class LAMMPS *, int, char **);
~FixNPH();
int setmask();
void init();
void setup(int);
void initial_integrate(int);
void final_integrate();
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
double compute_scalar();
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,allremap;
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;
int remap2flag; // flag for performing 2nd half remap()
char *id_temp,*id_press;
class Compute *temperature,*pressure;
int tflag,pflag;
void couple();
void remap();
~FixNPH() {}
};
}