min_linesearch.h
dc3eaddeceealammm-master-deprecated

min_linesearch.h
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			/* ----------------------------------------------------------------------
			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_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