58 lines
1.7 KiB
C++
58 lines
1.7 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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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#ifndef LMP_MIN_LSRCH_H
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#define LMP_MIN_LSRCH_H
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#include "min.h"
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namespace LAMMPS_NS {
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class MinLineSearch : public Min {
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public:
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MinLineSearch(class LAMMPS *);
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~MinLineSearch() override;
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void init() override;
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void setup_style() override;
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void reset_vectors() override;
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protected:
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// vectors needed by linesearch minimizers
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// allocated and stored by fix_minimize
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// x,f are stored by parent or Atom class or Pair class
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double *x0; // coords at start of linesearch
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double *g; // old gradient vector
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double *h; // search direction vector
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double *gextra; // g,h for extra global dof, x0 is stored by fix
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double *hextra;
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double **x0extra_atom; // x0,g,h for extra per-atom dof
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double **gextra_atom;
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double **hextra_atom;
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typedef int (MinLineSearch::*FnPtr)(double, double &);
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FnPtr linemin;
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int linemin_backtrack(double, double &);
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int linemin_quadratic(double, double &);
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int linemin_forcezero(double, double &);
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double alpha_step(double, int);
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double compute_dir_deriv(double &);
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};
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} // namespace LAMMPS_NS
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#endif
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