77 lines
1.9 KiB
C++
77 lines
1.9 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(nph,FixNPH)
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#else
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#ifndef LMP_FIX_NPH_H
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#define LMP_FIX_NPH_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixNPH : public Fix {
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public:
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FixNPH(class LAMMPS *, int, char **);
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~FixNPH();
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int setmask();
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void init();
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void setup(int);
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void initial_integrate(int);
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void final_integrate();
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void initial_integrate_respa(int, int, int);
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void final_integrate_respa(int, int);
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double compute_scalar();
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void write_restart(FILE *);
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void restart(char *);
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int modify_param(int, char **);
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private:
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int dimension;
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double dtv,dtf,dthalf;
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double boltz,nktv2p;
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double vol0,nkt;
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int press_couple,allremap;
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int p_flag[3]; // 1 if control P on this dim, 0 if not
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double p_start[3],p_stop[3];
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double p_freq[3],p_target[3];
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double omega[3],omega_dot[3];
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double p_current[3],dilation[3];
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double drag,drag_factor;
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double factor[3];
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int kspace_flag; // 1 if KSpace invoked, 0 if not
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int nrigid; // number of rigid fixes
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int *rfix; // indices of rigid fixes
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int nlevels_respa;
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double *step_respa;
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int remap2flag; // flag for performing 2nd half remap()
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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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void couple();
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void remap();
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};
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}
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#endif
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#endif
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