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fix_box_relax.h
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Sat, Sep 14, 10:33

fix_box_relax.h
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/* ----------------------------------------------------------------------
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(box/relax,FixBoxRelax)
#else
#ifndef LMP_FIX_BOX_RELAX_H
#define LMP_FIX_BOX_RELAX_H
#include "fix.h"
const int MAX_LIFO_DEPTH = 2; // to meet the needs of min_hftn
namespace LAMMPS_NS {
class FixBoxRelax : public Fix {
public:
FixBoxRelax(class LAMMPS *, int, char **);
~FixBoxRelax();
int setmask();
void init();
double min_energy(double *);
void min_store();
void min_clearstore();
void min_pushstore();
void min_popstore();
void min_step(double, double *);
double max_alpha(double *);
int min_dof();
int modify_param(int, char **);
private:
int p_flag[3];
int press_couple,allremap;
int dimension;
double p_target[3],p_current[3];
double dilation[3];
double volinit,xprdinit,yprdinit,zprdinit;
double vmax,pv2e,pflagsum;
int current_lifo; // LIFO stack pointer
double boxlo0[MAX_LIFO_DEPTH][3]; // box bounds at start of line search
double boxhi0[MAX_LIFO_DEPTH][3];
double s0[6]; // scale matrix in Voigt notation
double ds[6]; // increment in scale matrix
char *id_temp,*id_press;
class Compute *temperature,*pressure;
int tflag,pflag;
int nrigid;
int *rfix;
void remap();
void couple();
};
}
#endif
#endif

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