67 lines
1.9 KiB
C++
Executable File
67 lines
1.9 KiB
C++
Executable File
/* ----------------------------------------------------------------------
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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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/* ----------------------------------------------------------------------
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Contributing authors:
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Rodrigo Freitas (Unicamp/Brazil) - rodrigohb@gmail.com
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Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(ti/rs,FixTIRS)
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#else
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#ifndef LMP_FIX_TI_RS_H
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#define LMP_FIX_TI_RS_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixTIRS : public Fix {
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public:
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FixTIRS(class LAMMPS *, int, char **);
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~FixTIRS();
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int setmask();
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void init();
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void setup(int);
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void min_setup(int);
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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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virtual void initial_integrate(int);
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double compute_vector(int);
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private:
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double switch_func(double);
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double dswitch_func(double);
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double lambda; // Coupling parameter.
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double dlambda; // Lambda variation with t.
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double l_initial; // Lambda initial value.
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double l_final; // Lambda final value.
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double linfo[2]; // Current lambda status.
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int t_switch; // Total switching steps.
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int t_equil; // Equilibration time.
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int t0; // Initial time.
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int sf; // Switching function option.
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int nlevels_respa;
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};
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}
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#endif
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#endif
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