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RootFindingBase.h
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RootFindingBase.h
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/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
This file is part of plumed, version 2.
plumed is free software: you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
plumed is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#ifndef __PLUMED_tools_RootFindingBase_h
#define __PLUMED_tools_RootFindingBase_h
#include "MinimiseBase.h"
#include "Brent1DRootSearch.h"
namespace PLMD {
template <class FCLASS>
class RootFindingBase {
private:
/// This is the pointer to the member funciton in the energy
/// calculating class that calculates the energy
typedef double(FCLASS::*engf_pointer)( const std::vector<double>& p, std::vector<double>& der ) const ;
typedef double(FCLASS::*engfnc_pointer)( const std::vector<double>& p, std::vector<double>& der ) ;
/// The class that calculates the energy given a position
FCLASS* myclass_func;
/// This actually does the search for a root
void doSearch( const std::vector<double>& dir, std::vector<double>& p, F1dim<FCLASS>& f1dim ) const ;
public:
explicit RootFindingBase( FCLASS* funcc ) : myclass_func(funcc) {}
/// This is the line minimiser
void linesearch( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc ) const ;
void lsearch( const std::vector<double>& dir, std::vector<double>& p, engfnc_pointer myfunc ) const ;
};
template <class FCLASS>
void RootFindingBase<FCLASS>::doSearch( const std::vector<double>& dir, std::vector<double>& p, F1dim<FCLASS>& f1dim ) const {
// Construct an object that will do the line search for the minimum
Brent1DRootSearch<F1dim<FCLASS> > bb(f1dim);
// This does the actual search for the root
double ax=0.0, xx=1.0;
bb.bracket( ax, xx, &F1dim<FCLASS>::getEng );
double xmin=bb.search( &F1dim<FCLASS>::getEng );
for(unsigned i=0;i<p.size();++i) p[i] += xmin*dir[i];
}
template <class FCLASS>
void RootFindingBase<FCLASS>::linesearch( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc ) const {
// Construct the object that turns points on a line into vectors
F1dim<FCLASS> f1dim( p, dir, myclass_func, myfunc, NULL );
// Actually do the search
doSearch( dir, p, f1dim );
}
template <class FCLASS>
void RootFindingBase<FCLASS>::lsearch( const std::vector<double>& dir, std::vector<double>& p, engfnc_pointer myfunc ) const {
// Construct the object that turns points on a line into vectors
F1dim<FCLASS> f1dim( p, dir, myclass_func, NULL, myfunc );
// Actually do the search
doSearch( dir, p, f1dim );
}
}
#endif