forked from lijiext/lammps
59 lines
1.9 KiB
C++
59 lines
1.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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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 MIN_CG_H
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#define MIN_CG_H
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#include "min.h"
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class MinCG : public Min {
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public:
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MinCG() {}
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virtual ~MinCG() {}
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void init();
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void run();
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virtual void iterate(int);
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protected:
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int virial_thermo; // what vflag should be on thermo steps (1,2)
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int pairflag,torqueflag,granflag;
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int neigh_every,neigh_delay,neigh_dist_check; // copies of reneigh criteria
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int maxpair; // copies of Update quantities
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double **f_pair;
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int ifix_minimize; // fix that stores gradient vecs
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double ecurrent; // current potential energy
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double mindist,maxdist; // min/max dist for any coord delta in line search
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int ndof; // # of degrees-of-freedom on this proc
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double *g,*h; // local portion of gradient, searchdir vectors
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typedef int (MinCG::*FnPtr)(int, double *, double *, double,
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double, double, double &, int &);
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FnPtr linemin; // ptr to linemin functions
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int linemin_scan(int, double *, double *, double,
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double, double, double &, int &);
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int linemin_secant(int, double *, double *, double,
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double, double, double &, int &);
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void setup();
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void setup_vectors();
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void eng_force(int *, double **, double **, double *);
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void force_clear(int);
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};
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#endif
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