/usr/include/liggghts/min_linesearch.h is in libliggghts-dev 2.3.8-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 | /* ----------------------------------------------------------------------
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
|