forked from lijiext/lammps
94 lines
2.7 KiB
C++
94 lines
2.7 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(box/relax,FixBoxRelax)
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#else
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#ifndef LMP_FIX_BOX_RELAX_H
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#define LMP_FIX_BOX_RELAX_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixBoxRelax : public Fix {
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public:
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FixBoxRelax(class LAMMPS *, int, char **);
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~FixBoxRelax();
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int setmask();
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void init();
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double min_energy(double *);
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void min_store();
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void min_clearstore();
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void min_pushstore();
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void min_popstore();
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int min_reset_ref();
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void min_step(double, double *);
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double max_alpha(double *);
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int min_dof();
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int modify_param(int, char **);
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private:
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int p_flag[6];
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int pstyle,pcouple,allremap;
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int dimension;
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double p_target[6],p_current[6];
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double vol0,xprdinit,yprdinit,zprdinit;
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double vmax,pv2e,pflagsum;
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int kspace_flag;
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int current_lifo; // LIFO stack pointer
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double boxlo0[2][3]; // box bounds at start of line search
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double boxhi0[2][3];
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double boxtilt0[2][3]; // xy,xz,yz tilts at start of line search
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double s0[3]; // scale matrix at start of line search
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double ds[6]; // increment in scale matrix
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char *id_temp,*id_press;
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class Compute *temperature,*pressure;
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int tflag,pflag;
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int nrigid;
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int *rfix;
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double sigma[6]; // scaled target stress
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double utsigma[3]; // weighting for upper-tri elements
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// of modified sigma
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int sigmamod_flag; // 1 if modified sigma to be used
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double fdev[6]; // Deviatoric force on cell
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int deviatoric_flag; // 0 if target stress tensor is hydrostatic
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double h0[6]; // h_inv of reference (zero strain) box
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double h0_inv[6]; // h_inv of reference (zero strain) box
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int nreset_h0; // interval for resetting h0
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double p_hydro; // hydrostatic component of target stress
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void remap();
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void couple();
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void compute_sigma();
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void compute_deviatoric();
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double compute_strain_energy();
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void compute_press_target();
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double compute_scalar();
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};
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}
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#endif
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#endif
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