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min_linesearch.h
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Tue, Oct 8, 23:54

min_linesearch.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.
------------------------------------------------------------------------- */
#ifndef LMP_MIN_LSRCH_H
#define LMP_MIN_LSRCH_H
#include "min.h"
namespace LAMMPS_NS {
class MinLineSearch : public Min {
public:
MinLineSearch(class LAMMPS *);
~MinLineSearch();
void init();
void setup_style();
void reset_vectors();
protected:
// vectors needed by linesearch minimizers
// allocated and stored by fix_minimize
// x,f are stored by parent or Atom class or Pair class
double *x0; // coords at start of linesearch
double *g; // old gradient vector
double *h; // search direction vector
double *gextra; // g,h for extra global dof, x0 is stored by fix
double *hextra;
double **x0extra_atom; // x0,g,h for extra per-atom dof
double **gextra_atom;
double **hextra_atom;
typedef int (MinLineSearch::*FnPtr)(double, double &);
FnPtr linemin;
int linemin_backtrack(double, double &);
int linemin_quadratic(double, double &);
int linemin_forcezero(double, double &);
double alpha_step(double, int);
double compute_dir_deriv(double &);
};
}
#endif

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