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lammps/src/USER-MISC/fix_ti_spring.h
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fix_ti_spring.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors:
Rodrigo Freitas (UC Berkeley) - rodrigof@berkeley.edu
Mark Asta (UC Berkeley) - mdasta@berkeley.edu
Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(ti/spring,FixTISpring)
#else
#ifndef LMP_FIX_TI_SPRING_H
#define LMP_FIX_TI_SPRING_H
#include "fix.h"
namespace LAMMPS_NS {
class FixTISpring : public Fix {
public:
FixTISpring(class LAMMPS *, int, char **);
~FixTISpring();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
void initial_integrate(int);
double compute_scalar();
double compute_vector(int);
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
private:
double switch_func(double); // Switching function.
double dswitch_func(double); // Switching function derivative.
double k; // Spring constant.
double espring; // Springs energies.
double **xoriginal; // Original coords of atoms.
double lambda; // Coupling parameter.
double dlambda; // Lambda variation with t.
double linfo[2]; // Current lambda status.
bigint t_switch; // Total switching steps.
bigint t_equil; // Equilibration time.
bigint t0; // Initial time.
int sf; // Switching function option.
int nlevels_respa;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Illegal fix ti/spring switching function
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
*/
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