forked from lijiext/lammps
107 lines
3.5 KiB
C++
107 lines
3.5 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 LMP_MIN_H
|
|
#define LMP_MIN_H
|
|
|
|
#include "pointers.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class Min : protected Pointers {
|
|
public:
|
|
double einitial,efinal,eprevious;
|
|
double fnorm2_init,fnorminf_init,fnorm2_final,fnorminf_final;
|
|
double alpha_final;
|
|
int niter,neval;
|
|
int stop_condition;
|
|
char *stopstr;
|
|
|
|
Min(class LAMMPS *);
|
|
virtual ~Min();
|
|
void init();
|
|
void setup();
|
|
void setup_minimal(int);
|
|
void run(int,int);
|
|
void cleanup();
|
|
int request(class Pair *, int, double);
|
|
double memory_usage() {return 0.0;}
|
|
void modify_params(int, char **);
|
|
|
|
virtual void init_style() {}
|
|
virtual void setup_style() = 0;
|
|
virtual void reset_vectors() = 0;
|
|
virtual int iterate(int) = 0;
|
|
|
|
protected:
|
|
int eflag,vflag; // flags for energy/virial computation
|
|
int virial_style; // compute virial explicitly or implicitly
|
|
|
|
double dmax; // max dist to move any atom in one step
|
|
int linestyle; // 0 = backtrack, 1 = quadratic
|
|
|
|
int nelist_global,nelist_atom; // # of PE,virial computes to check
|
|
int nvlist_global,nvlist_atom;
|
|
class Compute **elist_global; // lists of PE,virial Computes
|
|
class Compute **elist_atom;
|
|
class Compute **vlist_global;
|
|
class Compute **vlist_atom;
|
|
|
|
int pairflag;
|
|
int torqueflag,erforceflag;
|
|
int triclinic; // 0 if domain is orthog, 1 if triclinic
|
|
|
|
int narray; // # of arrays stored by fix_minimize
|
|
class FixMinimize *fix_minimize; // fix that stores auxiliary data
|
|
|
|
class Compute *pe_compute; // compute for potential energy
|
|
double ecurrent; // current potential energy
|
|
|
|
double ndoftotal; // total dof for entire problem
|
|
|
|
int nvec; // local atomic dof = length of xvec
|
|
double *xvec; // variables for atomic dof, as 1d vector
|
|
double *fvec; // force vector for atomic dof, as 1d vector
|
|
|
|
int nextra_global; // # of extra global dof due to fixes
|
|
double *fextra; // force vector for extra global dof
|
|
// xextra is stored by fix
|
|
|
|
int nextra_atom; // # of extra per-atom variables
|
|
double **xextra_atom; // ptr to the variable
|
|
double **fextra_atom; // ptr to the force on the variable
|
|
int *extra_peratom; // # of values in variable, e.g. 3 in x
|
|
int *extra_nlen; // total local length of variable, e.g 3*nlocal
|
|
double *extra_max; // max allowed change per iter for atom's var
|
|
class Pair **requestor; // Pair that stores/manipulates the variable
|
|
|
|
int neigh_every,neigh_delay,neigh_dist_check; // neighboring params
|
|
|
|
double energy_force(int);
|
|
void force_clear();
|
|
|
|
double compute_force_norm_sqr();
|
|
double compute_force_norm_inf();
|
|
|
|
void ev_setup();
|
|
void ev_set(int);
|
|
|
|
double fnorm_sqr();
|
|
double fnorm_inf();
|
|
char *stopstrings(int);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|