100 lines
2.3 KiB
C++
100 lines
2.3 KiB
C++
/* -*- 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(pafi,FixPAFI)
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#else
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#ifndef LMP_FIX_PAFI_H
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#define LMP_FIX_PAFI_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixPAFI : public Fix {
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public:
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FixPAFI(class LAMMPS *, int, char **);
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virtual ~FixPAFI();
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int setmask();
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virtual void init();
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void setup(int);
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void min_setup(int);
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virtual void post_force(int);
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void post_force_respa(int, int, int);
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void min_post_force(int);
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double compute_vector(int);
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// nve
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virtual void initial_integrate(int);
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virtual void final_integrate();
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virtual void initial_integrate_respa(int, int, int);
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virtual void final_integrate_respa(int, int);
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virtual void reset_dt();
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double memory_usage();
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protected:
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int varflag,icompute;
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char *computename;
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class Compute *PathCompute;
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double proj[6], proj_all[6]; // f,v,h, psi
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double results[5], results_all[5]; // f.n, (f.n)**2, psi, dx.n
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double c_v[10],c_v_all[10];
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double temperature,gamma,sqrtD,t_period,local_norm,mass_f;
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int force_flag,od_flag,com_flag;
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int nlevels_respa,ilevel_respa;
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int maxatom;
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class RanMars *random;
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int seed;
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double **h;
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// nve
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double dtv,dtf;
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double *step_respa;
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int mass_require;
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Compute ID for fix pafi does not exist
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Self-explanatory.
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E: Compute for fix pafi does not calculate a local array
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Self-explanatory.
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E: Compute for fix pafi has < 3*DIM fields per atom
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Self-explanatory.
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E: Fix pafi requires a damped dynamics minimizer
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Use a different minimization style.
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*/
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