mirror of https://github.com/lammps/lammps.git
56 lines
1.6 KiB
C++
56 lines
1.6 KiB
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 MIN_LSRCH_H
|
|
#define MIN_LSRCH_H
|
|
|
|
#include "min.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class MinLineSearch : public Min {
|
|
public:
|
|
MinLineSearch(class LAMMPS *);
|
|
~MinLineSearch();
|
|
void init_style();
|
|
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 &, int &);
|
|
FnPtr linemin;
|
|
int linemin_backtrack(double, double &, int &);
|
|
int linemin_quadratic(double, double &, int &);
|
|
|
|
double alpha_step(double, int, int &);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|