95 lines
2.9 KiB
C++
Executable File
95 lines
2.9 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/spring,FixTISpring)
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#else
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#ifndef LMP_FIX_TI_SPRING_H
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#define LMP_FIX_TI_SPRING_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixTISpring : public Fix {
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public:
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FixTISpring(class LAMMPS *, int, char **);
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~FixTISpring();
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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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void initial_integrate(int);
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double compute_scalar();
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double compute_vector(int);
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double memory_usage();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int size_restart(int);
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int maxsize_restart();
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private:
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double switch_func(double); // Switching function.
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double dswitch_func(double); // Switching function derivative.
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double k; // Spring constant.
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double espring; // Springs energies.
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double **xoriginal; // Original coords of atoms.
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double lambda; // Coupling parameter.
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double dlambda; // Lambda variation with t.
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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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/* 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: Illegal fix ti/spring switching function
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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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*/
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