forked from lijiext/lammps
59 lines
1.5 KiB
C
59 lines
1.5 KiB
C
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/* ----------------------------------------------------------------------
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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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#ifndef FIX_BOX_RELAX_H
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#define 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_step(double, double *);
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int min_dof();
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private:
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int p_flag[3];
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int press_couple,allremap;
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double p_target[3],p_current[3];
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double dilation[3];
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double volinit,xprdinit,yprdinit,zprdinit;
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double pv2e;
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// These variables are for linesearch
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double boxlo0[3],boxhi0[3]; // x0extra box bounds
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double s0[6]; // x0extra scale matrix in Voigt notation
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double ds[6]; // increment in scale matrix in Voigt notation
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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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void remap();
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void couple();
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};
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}
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#endif
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