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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-01-30 00:22:05 +00:00
parent 9cdbeaf9f2
commit 209f169cbc
414 changed files with 6935 additions and 10462 deletions
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24
src/fix_nph.h
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@ -1,7 +1,7 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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
@ -15,14 +15,12 @@
#define FIX_NPH_H
#include "fix.h"
class Temperature;
class Pressure;
namespace LAMMPS_NS {
class FixNPH : public Fix {
friend class Pressure; // accesses press_couple
public:
FixNPH(int, char **);
FixNPH(class LAMMPS *, int, char **);
~FixNPH();
int setmask();
void init();
@ -31,16 +29,12 @@ class FixNPH : public Fix {
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 **);
int thermo_fields(int, int *, char **);
int thermo_compute(double *);
private:
Temperature *temperature;
Pressure *pressure;
double dtv,dtf,dthalf;
double boltz,nktv2p;
double total_mass,vol0,nkt;
@ -60,8 +54,14 @@ class FixNPH : public Fix {
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