/home/sm958/Work/pele/source/modified_fire.cpp

#include "pele/modified_fire.h"

using std::vector;
using std::cout;

namespace pele{
MODIFIED_FIRE::MODIFIED_FIRE(std::shared_ptr<pele::BasePotential> potential,
        pele::Array<double>& x0, double dtstart, double dtmax, double maxstep,
        size_t Nmin, double finc, double fdec, double fa, double astart, double
        tol, bool stepback)
    : GradientOptimizer(potential,x0,tol), //call GradientOptimizer constructor
      _dtstart(dtstart), _dt(dtstart),
      _dtmax(dtmax), _maxstep(maxstep), _Nmin(Nmin),
      _finc(finc), _fdec(fdec), _fa(fa),
      _astart(astart), _a(astart), _fold(f_),
      _ifnorm(0),_vnorm(0),
      _v(x0.size(),0), _dx(x0.size()), _xold(x0.copy()),_gold(g_.copy()),
      _fire_iter_number(0), _N(x_.size()),
      _stepback(stepback)
{}

void MODIFIED_FIRE::initialize_func_gradient()
{
    nfev_ += 1;                     //this accounts for the energy evaluation done by the integrator
    f_ = potential_->get_energy_gradient(x_, g_);
    _fold = f_;
    for (size_t k=0; k<x_.size();++k) { //set initial velocities (using forward Euler)
        _v[k] = -g_[k]*_dt;
    }
    _ifnorm = 1./norm(g_);
    _vnorm = norm(_v);
    rms_ = 1. / (_ifnorm*sqrt(_N));
    func_initialized_ = true;
}

void MODIFIED_FIRE::set_func_gradient(double f, Array<double> grad)
{
    if (grad.size() != g_.size()) {
        throw std::invalid_argument("the gradient has the wrong size");
    }
    if (iter_number_ > 0){
        cout << "warning: setting f and grad after the first iteration.  this is dangerous.\n";
    }

    // copy the function and gradient
    f_ = f;
    _fold = f_;
    g_.assign(grad);
    for(size_t k=0; k<x_.size();++k) { //set initial velocities (using forward Euler)
        _v[k] = -g_[k]*_dt;
    }
    _ifnorm = 1./norm(g_);
    _vnorm = norm(_v);
    rms_ = 1. / (_ifnorm*sqrt(_N));
    func_initialized_ = true;
}
}