Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2015-2023 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             : #ifndef __PLUMED_tools_MinimiseBase_h
      23             : #define __PLUMED_tools_MinimiseBase_h
      24             : 
      25             : #include "Minimise1DBrent.h"
      26             : 
      27             : namespace PLMD {
      28             : 
      29             : template <class FCLASS>
      30        3379 : class F1dim {
      31             : private:
      32             : /// This is the pointer to the member function in the energy
      33             : /// calculating class that calculates the energy
      34             :   typedef double(FCLASS::*engf_pointer)( const std::vector<double>& p, std::vector<double>& der ) const ;
      35             :   typedef double(FCLASS::*engfnc_pointer)( const std::vector<double>& p, std::vector<double>& der ) ;
      36             : /// Pointer to the vector containing an initial position on the vector
      37             :   const std::vector<double>& p;
      38             : /// The direction of the vector we are minimising along
      39             :   const std::vector<double>& dir;
      40             : /// Tempory vector that holds a point at which we want to calculate the energy
      41             :   std::vector<double> pt;
      42             : /// Vector that holds the derivatives at the point at which we calculate the energy (these are not used)
      43             :   std::vector<double> fake_der;
      44             : /// Class containging the function in the class
      45             :   FCLASS* func;
      46             : /// Member of class that calculates the energy we are trying to mnimise
      47             :   engf_pointer calc;
      48             : /// Member of class that calcualtes the energy we are trying to minimise
      49             :   engfnc_pointer calc2;
      50             : public:
      51             :   explicit F1dim( const std::vector<double>& pp, const std::vector<double>& dd, FCLASS* ff, engf_pointer cc, engfnc_pointer cc2 );
      52             : /// Calculate the energy at \f$\mathbf{p} + xt*\mathbf{dir}\f$
      53             :   double getEng( const double& xt );
      54             : };
      55             : 
      56             : template <class FCLASS>
      57        3379 : F1dim<FCLASS>::F1dim( const std::vector<double>& pp, const std::vector<double>& dd, FCLASS* ff, engf_pointer cc, engfnc_pointer cc2 ):
      58        3379 :   p(pp),
      59        3379 :   dir(dd),
      60        3379 :   pt(pp.size()),
      61        3379 :   fake_der(pp.size()),
      62        3379 :   func(ff),
      63        3379 :   calc(cc),
      64        3379 :   calc2(cc2) {
      65        3379 :   plumed_assert( calc || calc2 );
      66        3379 : }
      67             : 
      68             : template <class FCLASS>
      69       40877 : double F1dim<FCLASS>::getEng( const double& xt ) {
      70      503273 :   for(unsigned j=0; j<pt.size(); ++j) {
      71      462396 :     pt[j] = p[j] + xt*dir[j];
      72             :   }
      73       40877 :   if( calc ) {
      74       13079 :     return (func->*calc)(pt,fake_der);
      75             :   }
      76       27798 :   return (func->*calc2)(pt,fake_der);
      77             : }
      78             : 
      79             : template <class FCLASS>
      80             : class MinimiseBase {
      81             : private:
      82             : /// This is the pointer to the member function in the energy
      83             : /// calculating class that calculates the energy
      84             :   typedef double(FCLASS::*engf_pointer)( const std::vector<double>& p, std::vector<double>& der );
      85             : /// The class that calculates the energy given a position
      86             :   FCLASS* myclass_func;
      87             : protected:
      88             : /// This calculates the derivatives at a point
      89             :   double calcDerivatives( const std::vector<double>& p, std::vector<double>& der, engf_pointer myfunc ) const ;
      90             : public:
      91          11 :   explicit MinimiseBase( FCLASS* funcc ) : myclass_func(funcc) {}
      92             : /// This is the line minimiser
      93             :   double linemin( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc ) const ;
      94             : };
      95             : 
      96             : template <class FCLASS>
      97        1192 : double MinimiseBase<FCLASS>::linemin( const std::vector<double>& dir, std::vector<double>& p, engf_pointer myfunc ) const {
      98             :   // Construct the object that turns points on a line into vectors
      99        1192 :   F1dim<FCLASS> f1dim( p, dir, myclass_func, NULL, myfunc );
     100             : 
     101             :   // Construct an object that will do the line search for the minimum
     102        1192 :   Minimise1DBrent<F1dim<FCLASS> > bb(f1dim);
     103             : 
     104             :   // This does the actual line minimisation
     105        1192 :   double ax=0.0, xx=1.0;
     106        1192 :   bb.bracket( ax, xx, &F1dim<FCLASS>::getEng );
     107        1192 :   double xmin=bb.minimise( &F1dim<FCLASS>::getEng );
     108       20706 :   for(unsigned i=0; i<p.size(); ++i) {
     109       19514 :     p[i] += xmin*dir[i];
     110             :   }
     111        2384 :   return bb.getMinimumValue();
     112             : }
     113             : 
     114             : template <class FCLASS>
     115        1192 : double MinimiseBase<FCLASS>::calcDerivatives( const std::vector<double>& p, std::vector<double>& der, engf_pointer myfunc ) const {
     116        1192 :   return (myclass_func->*myfunc)( p, der );
     117             : }
     118             : 
     119             : }
     120             : #endif