Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2023 The plumed team
       3             :    (see the PEOPLE file at the root of the distribution for a list of names)
       4             : 
       5             :    See http://www.plumed.org for more information.
       6             : 
       7             :    This file is part of plumed, version 2.
       8             : 
       9             :    plumed is free software: you can redistribute it and/or modify
      10             :    it under the terms of the GNU Lesser General Public License as published by
      11             :    the Free Software Foundation, either version 3 of the License, or
      12             :    (at your option) any later version.
      13             : 
      14             :    plumed is distributed in the hope that it will be useful,
      15             :    but WITHOUT ANY WARRANTY; without even the implied warranty of
      16             :    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
      17             :    GNU Lesser General Public License for more details.
      18             : 
      19             :    You should have received a copy of the GNU Lesser General Public License
      20             :    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #include "core/ActionRegister.h"
      23             : #include "SketchMapBase.h"
      24             : #include "tools/ConjugateGradient.h"
      25             : 
      26             : //+PLUMEDOC DIMRED SKETCHMAP_CONJGRAD
      27             : /*
      28             : Optimize the sketch-map stress function using conjugate gradients.
      29             : 
      30             : \par Examples
      31             : 
      32             : */
      33             : //+ENDPLUMEDOC
      34             : 
      35             : namespace PLMD {
      36             : namespace dimred {
      37             : 
      38             : class SketchMapConjGrad : public SketchMapBase {
      39             : private:
      40             :   double cgtol;
      41             : public:
      42             :   static void registerKeywords( Keywords& keys );
      43             :   explicit SketchMapConjGrad( const ActionOptions& ao );
      44             :   void minimise( Matrix<double>& ) override;
      45             : };
      46             : 
      47       10425 : PLUMED_REGISTER_ACTION(SketchMapConjGrad,"SKETCHMAP_CONJGRAD")
      48             : 
      49           4 : void SketchMapConjGrad::registerKeywords( Keywords& keys ) {
      50           4 :   SketchMapBase::registerKeywords( keys );
      51           8 :   keys.add("compulsory","CGTOL","1E-6","the tolerance for the conjugate gradient minimization");
      52           4 : }
      53             : 
      54           3 : SketchMapConjGrad::SketchMapConjGrad( const ActionOptions& ao ):
      55             :   Action(ao),
      56           3 :   SketchMapBase(ao)
      57             : {
      58           3 :   parse("CGTOL",cgtol);
      59           3 :   log.printf("  tolerance for conjugate gradient algorithm equals %f \n",cgtol);
      60           3 : }
      61             : 
      62           4 : void SketchMapConjGrad::minimise( Matrix<double>& projections ) {
      63             :   ConjugateGradient<SketchMapConjGrad> mycgminimise( this );
      64           4 :   std::vector<double> myproj( projections.getVector() );
      65           4 :   mycgminimise.minimise( cgtol, myproj, &SketchMapConjGrad::calculateFullStress );
      66           4 :   projections.setFromVector( myproj );
      67           4 : }
      68             : 
      69             : }
      70             : }