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fix_box_relax.h
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Sat, Jul 27, 00:42

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"
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();
int min_reset_ref();
void min_step(double, double *);
double max_alpha(double *);
int min_dof();
int modify_param(int, char **);
private:
int p_flag[6];
int pstyle,pcouple,allremap;
int dimension;
double p_target[6],p_current[6];
double vol0,xprdinit,yprdinit,zprdinit;
double vmax,pv2e,pflagsum;
int kspace_flag;
int current_lifo; // LIFO stack pointer
double boxlo0[2][3]; // box bounds at start of line search
double boxhi0[2][3];
double boxtilt0[2][3]; // xy,xz,yz tilts at start of line search
double s0[3]; // scale matrix at start of line search
double ds[6]; // increment in scale matrix
char *id_temp,*id_press;
class Compute *temperature,*pressure;
int tflag,pflag;
int nrigid;
int *rfix;
double sigma[6]; // scaled target stress
double utsigma[3]; // weighting for upper-tri elements
// of modified sigma
int sigmamod_flag; // 1 if modified sigma to be used
double fdev[6]; // Deviatoric force on cell
int deviatoric_flag; // 0 if target stress tensor is hydrostatic
double h0[6]; // h_inv of reference (zero strain) box
double h0_inv[6]; // h_inv of reference (zero strain) box
int nreset_h0; // interval for resetting h0
double p_hydro; // hydrostatic component of target stress
void remap();
void couple();
void compute_sigma();
void compute_deviatoric();
double compute_strain_energy();
void compute_press_target();
double compute_scalar();
};
}
#endif
#endif

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