Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2021 The VES code team
       3             :    (see the PEOPLE-VES file at the root of this folder for a list of names)
       4             : 
       5             :    See http://www.ves-code.org for more information.
       6             : 
       7             :    This file is part of VES code module.
       8             : 
       9             :    The VES code module 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             :    The VES code module 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 the VES code module.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #ifndef __PLUMED_ves_Optimizer_h
      23             : #define __PLUMED_ves_Optimizer_h
      24             : 
      25             : #include "VesBias.h"
      26             : 
      27             : #include "core/ActionPilot.h"
      28             : #include "core/ActionWithValue.h"
      29             : 
      30             : #include <vector>
      31             : #include <string>
      32             : #include <cmath>
      33             : #include <memory>
      34             : 
      35             : 
      36             : #define PLUMED_VES_OPTIMIZER_INIT(ao) Action(ao),Optimizer(ao)
      37             : 
      38             : namespace PLMD {
      39             : 
      40             : /**
      41             : \ingroup INHERIT
      42             : Abstract base class for implenting new optimization methods
      43             : */
      44             : 
      45             : class OFile;
      46             : 
      47             : namespace ves {
      48             : 
      49             : class CoeffsVector;
      50             : class VesBias;
      51             : 
      52             : 
      53             : class Optimizer :
      54             :   public ActionPilot,
      55             :   public ActionWithValue
      56             : {
      57             : private:
      58             :   const std::string description_;
      59             :   const std::string type_;
      60             :   //
      61             :   std::vector<double> stepsizes_;
      62             :   std::vector<double> current_stepsizes;
      63             :   bool fixed_stepsize_;
      64             :   //
      65             :   unsigned int iter_counter;
      66             :   //
      67             :   bool use_hessian_;
      68             :   bool diagonal_hessian_;
      69             :   bool hessian_covariance_from_averages_;
      70             :   //
      71             :   bool monitor_instantaneous_gradient_;
      72             :   //
      73             :   bool use_mwalkers_mpi_;
      74             :   bool mwalkers_mpi_single_files_;
      75             :   //
      76             :   std::vector<bool> dynamic_targetdists_;
      77             :   unsigned int ustride_targetdist_;
      78             :   //
      79             :   unsigned int ustride_reweightfactor_;
      80             :   //
      81             :   std::string coeffssetid_prefix_;
      82             :   //
      83             :   unsigned int coeffs_wstride_;
      84             :   std::vector<std::unique_ptr<OFile>> coeffsOFiles_;
      85             :   std::string coeffs_output_fmt_;
      86             :   //
      87             :   unsigned int gradient_wstride_;
      88             :   std::vector<std::unique_ptr<OFile>> gradientOFiles_;
      89             :   std::string gradient_output_fmt_;
      90             :   //
      91             :   unsigned int hessian_wstride_;
      92             :   std::vector<std::unique_ptr<OFile>> hessianOFiles_;
      93             :   std::string hessian_output_fmt_;
      94             :   //
      95             :   unsigned int targetdist_averages_wstride_;
      96             :   std::vector<std::unique_ptr<OFile>> targetdist_averagesOFiles_;
      97             :   std::string targetdist_averages_output_fmt_;
      98             :   //
      99             :   unsigned int nbiases_;
     100             :   std::vector<VesBias*> bias_pntrs_;
     101             :   //
     102             :   unsigned int ncoeffssets_;
     103             :   std::vector<CoeffsVector*> coeffs_pntrs_;
     104             :   std::vector<std::unique_ptr<CoeffsVector>> aux_coeffs_pntrs_;
     105             :   std::vector<CoeffsVector*> gradient_pntrs_;
     106             :   std::vector<std::unique_ptr<CoeffsVector>> aver_gradient_pntrs_;
     107             :   std::vector<CoeffsMatrix*> hessian_pntrs_;
     108             :   std::vector<std::unique_ptr<CoeffsVector>> coeffs_mask_pntrs_;
     109             :   std::vector<CoeffsVector*> targetdist_averages_pntrs_;
     110             :   //
     111             :   bool identical_coeffs_shape_;
     112             :   //
     113             :   bool bias_output_active_;
     114             :   unsigned int bias_output_stride_;
     115             :   bool fes_output_active_;
     116             :   unsigned int fes_output_stride_;
     117             :   bool fesproj_output_active_;
     118             :   unsigned int fesproj_output_stride_;
     119             :   bool targetdist_output_active_;
     120             :   unsigned int targetdist_output_stride_;
     121             :   bool targetdist_proj_output_active_;
     122             :   unsigned int targetdist_proj_output_stride_;
     123             :   //
     124             :   bool isFirstStep;
     125             :   //
     126             : private:
     127             :   void updateOutputComponents();
     128             :   void writeOutputFiles(const unsigned int coeffs_id = 0);
     129             :   void readCoeffsFromFiles(const std::vector<std::string>&, const bool);
     130             :   void setAllCoeffsSetIterationCounters();
     131             : protected:
     132             :   void turnOnHessian();
     133             :   void turnOffHessian();
     134             :   std::vector<CoeffsMatrix*> enableHessian(VesBias*, const bool diagonal_hessian=false);
     135             :   // CoeffsMatrix* switchToDiagonalHessian(VesBias*);
     136             :   // CoeffsMatrix* switchToFullHessian(VesBias*);
     137             :   //
     138             :   CoeffsVector& Coeffs(const unsigned int coeffs_id = 0) const;
     139             :   CoeffsVector& AuxCoeffs(const unsigned int coeffs_id = 0) const;
     140             :   CoeffsVector& Gradient(const unsigned int coeffs_id = 0) const;
     141             :   CoeffsMatrix& Hessian(const unsigned int coeffs_id = 0) const;
     142             :   CoeffsVector& CoeffsMask(const unsigned int coeffs_id = 0) const;
     143             :   CoeffsVector& TargetDistAverages(const unsigned int coeffs_id = 0) const;
     144             :   double StepSize(const unsigned int coeffs_id = 0) const;
     145             :   virtual void coeffsUpdate(const unsigned int coeffs_id = 0) = 0;
     146             :   void setCurrentStepSize(const double,const unsigned int i = 0);
     147             :   void setCurrentStepSizes(const std::vector<double>&);
     148             :   //
     149             :   void turnOffCoeffsOutputFiles();
     150             :   //
     151             :   template<class T>
     152             :   bool parseMultipleValues(const std::string&, std::vector<T>&);
     153             :   template<class T>
     154             :   bool parseMultipleValues(const std::string&, std::vector<T>&, const T&);
     155             :   void parseFilenames(const std::string&, std::vector<std::string>&, const std::string&);
     156             :   void parseFilenames(const std::string&, std::vector<std::string>&);
     157             :   void addCoeffsSetIDsToFilenames(std::vector<std::string>&, std::string&);
     158             :   void setupOFiles(std::vector<std::string>&, std::vector<std::unique_ptr<OFile>>&, const bool multi_sim_single_files=false);
     159             : public:
     160             :   static void registerKeywords(Keywords&);
     161             :   static void useMultipleWalkersKeywords(Keywords&);
     162             :   static void useHessianKeywords(Keywords&);
     163             :   static void useFixedStepSizeKeywords(Keywords&);
     164             :   static void useDynamicStepSizeKeywords(Keywords&);
     165             :   static void useMaskKeywords(Keywords&);
     166             :   static void useRestartKeywords(Keywords&);
     167             :   static void useMonitorAverageGradientKeywords(Keywords&);
     168             :   static void useDynamicTargetDistributionKeywords(Keywords&);
     169             :   static void useReweightFactorKeywords(Keywords&);
     170             :   //
     171             :   explicit Optimizer(const ActionOptions&ao);
     172             :   ~Optimizer();
     173             :   std::string getType() const {return type_;}
     174             :   std::string getDescription() const {return description_;}
     175             :   //
     176             :   unsigned int numberOfBiases() const {return nbiases_;}
     177          16 :   unsigned int numberOfCoeffsSets() const {return ncoeffssets_;}
     178             :   //
     179             :   std::vector<double> getStepSizes() const;
     180             :   std::vector<double> getCurrentStepSizes() const;
     181             :   double getStepSize(const unsigned int coeffs_id = 0) const;
     182             :   double getCurrentStepSize(const unsigned int coeffs_id = 0) const;
     183             :   void setStepSizes(const std::vector<double>&);
     184             :   void setStepSize(const double, const unsigned int coeffs_id = 0);
     185             :   //
     186             :   unsigned int getIterationCounter() const;
     187             :   double getIterationCounterDbl() const;
     188             :   std::string getIterationCounterStr(const int offset=0) const;
     189             :   void setIterationCounter(const unsigned int);
     190             :   void increaseIterationCounter();
     191             :   //
     192       22879 :   void apply() override {};
     193       22879 :   void calculate() override {};
     194             :   void update() override;
     195           0 :   unsigned int getNumberOfDerivatives() override {return 0;}
     196             :   //
     197             :   bool fixedStepSize() const {return fixed_stepsize_;}
     198             :   bool dynamicStepSize() const {return !fixed_stepsize_;}
     199             :   //
     200             :   bool useHessian() const {return use_hessian_;}
     201             :   bool diagonalHessian() const {return diagonal_hessian_;}
     202             :   //
     203         609 :   bool useMultipleWalkers() const {return use_mwalkers_mpi_;}
     204             :   //
     205             :   std::vector<VesBias*> getBiasPntrs() const {return bias_pntrs_;}
     206             :   std::vector<CoeffsVector*> getCoeffsPntrs() const {return coeffs_pntrs_;}
     207             :   std::vector<CoeffsVector*> getAuxCoeffsPntrs() const {return Tools::unique2raw(aux_coeffs_pntrs_);}
     208          12 :   std::vector<CoeffsVector*> getGradientPntrs()const {return gradient_pntrs_;}
     209             :   std::vector<CoeffsMatrix*> getHessianPntrs() const {return hessian_pntrs_;}
     210             :   std::vector<CoeffsVector*> getCoeffsMaskPntrs() const {return Tools::unique2raw(coeffs_mask_pntrs_);}
     211             :   std::vector<CoeffsVector*> getTargetDistAveragesPntrs() const {return targetdist_averages_pntrs_;}
     212             :   //
     213       22829 :   bool isBiasOutputActive() const {return bias_output_active_;}
     214         814 :   unsigned int getBiasOutputStride() const {return bias_output_stride_;}
     215             :   void setBiasOutputStride(unsigned int stride) {bias_output_stride_=stride;}
     216             :   void writeBiasOutputFiles() const;
     217             :   //
     218       22829 :   bool isFesOutputActive() const {return fes_output_active_;}
     219         814 :   unsigned int getFesOutputStride() const {return fes_output_stride_;}
     220             :   void setFesOutputStride(unsigned int stride) {fes_output_stride_=stride;}
     221             :   void writeFesOutputFiles() const;
     222             :   //
     223       22829 :   bool isFesProjOutputActive() const {return fesproj_output_active_;}
     224         176 :   unsigned int getFesProjOutputStride() const {return fesproj_output_stride_;}
     225             :   void setFesProjOutputStride(unsigned int stride) {fesproj_output_stride_=stride;}
     226             :   void writeFesProjOutputFiles() const;
     227             :   //
     228       22908 :   bool isTargetDistOutputActive() const {return targetdist_output_active_;}
     229       22367 :   unsigned int getTargetDistOutputStride() const {return targetdist_output_stride_;}
     230             :   void setTargetDistOutputStride(unsigned int stride) {targetdist_output_stride_=stride;}
     231             :   void writeTargetDistOutputFiles() const;
     232             :   //
     233       22829 :   bool isTargetDistProjOutputActive() const {return targetdist_proj_output_active_;}
     234          33 :   unsigned int getTargetDistProjOutputStride() const {return targetdist_proj_output_stride_;}
     235             :   void setTargetDistProjOutputStride(unsigned int stride) {targetdist_proj_output_stride_=stride;}
     236             :   void writeTargetDistProjOutputFiles() const;
     237             :   //
     238             : };
     239             : 
     240             : inline
     241       22705 : double Optimizer::StepSize(const unsigned int coeffs_id) const {return stepsizes_[coeffs_id];}
     242             : 
     243             : inline
     244       68214 : CoeffsVector& Optimizer::Coeffs(const unsigned int coeffs_id) const {return *coeffs_pntrs_[coeffs_id];}
     245             : 
     246             : inline
     247          21 : CoeffsVector& Optimizer::AuxCoeffs(const unsigned int coeffs_id) const {return *aux_coeffs_pntrs_[coeffs_id];}
     248             : 
     249             : inline
     250       22785 : CoeffsVector& Optimizer::Gradient(const unsigned int coeffs_id) const {return *gradient_pntrs_[coeffs_id];}
     251             : 
     252             : inline
     253       22735 : CoeffsMatrix& Optimizer::Hessian(const unsigned int coeffs_id) const {
     254       22735 :   plumed_massert(use_hessian_,"You cannot use the Hessian without asking for before");
     255       22735 :   return *hessian_pntrs_[coeffs_id];
     256             : }
     257             : 
     258             : inline
     259             : CoeffsVector& Optimizer::CoeffsMask(const unsigned int coeffs_id) const {return *coeffs_mask_pntrs_[coeffs_id];}
     260             : 
     261             : inline
     262             : std::vector<double> Optimizer::getStepSizes() const {return stepsizes_;}
     263             : 
     264             : inline
     265             : std::vector<double> Optimizer::getCurrentStepSizes() const {return current_stepsizes;}
     266             : 
     267             : inline
     268             : double Optimizer::getStepSize(const unsigned int coeffs_id) const {return stepsizes_[coeffs_id];}
     269             : 
     270             : inline
     271          11 : double Optimizer::getCurrentStepSize(const unsigned int coeffs_id) const {return current_stepsizes[coeffs_id];}
     272             : 
     273             : inline
     274             : void Optimizer::setStepSizes(const std::vector<double>& stepsizes_in) {
     275             :   plumed_assert(stepsizes_in.size()==ncoeffssets_);
     276             :   stepsizes_ = stepsizes_in;
     277             : }
     278             : 
     279             : inline
     280             : void Optimizer::setStepSize(const double stepsize_in, const unsigned int coeffs_id) {
     281             :   stepsizes_[coeffs_id] = stepsize_in;
     282             : }
     283             : 
     284             : inline
     285             : void Optimizer::setCurrentStepSize(const double current_stepsize_in, const unsigned int coeffs_id) {
     286          10 :   current_stepsizes[coeffs_id] = current_stepsize_in;
     287             : }
     288             : 
     289             : inline
     290          78 : void Optimizer::setCurrentStepSizes(const std::vector<double>& current_stepsizes_in) {
     291          78 :   plumed_assert(current_stepsizes_in.size()==ncoeffssets_);
     292          78 :   current_stepsizes = current_stepsizes_in;
     293          78 : }
     294             : 
     295             : inline
     296       48388 : unsigned int Optimizer::getIterationCounter() const {return iter_counter;}
     297             : 
     298             : inline
     299       22695 : double Optimizer::getIterationCounterDbl() const {return static_cast<double>(iter_counter);}
     300             : 
     301             : inline
     302       22750 : void Optimizer::increaseIterationCounter() {iter_counter++;}
     303             : 
     304             : inline
     305          13 : void Optimizer::setIterationCounter(const unsigned int iter_counter_in) {iter_counter = iter_counter_in;}
     306             : 
     307             : 
     308             : template<class T>
     309         623 : bool Optimizer::parseMultipleValues(const std::string& keyword, std::vector<T>& values) {
     310         623 :   plumed_assert(ncoeffssets_>0);
     311         623 :   plumed_assert(values.size()==0);
     312             :   bool identical_values=false;
     313             :   //
     314         623 :   parseVector(keyword,values);
     315         623 :   if(values.size()==1 && ncoeffssets_>1) {
     316           9 :     values.resize(ncoeffssets_,values[0]);
     317             :     identical_values=true;
     318             :   }
     319         623 :   if(values.size()>0 && values.size()!=ncoeffssets_) {
     320           0 :     std::string s1; Tools::convert(ncoeffssets_,s1);
     321           0 :     plumed_merror("Error in " + keyword + " keyword: either give 1 common value for all coefficient sets or " + s1 + " separate value for each set");
     322             :   }
     323         623 :   return identical_values;
     324             : }
     325             : 
     326             : template<class T>
     327         158 : bool Optimizer::parseMultipleValues(const std::string& keyword, std::vector<T>& values, const T& default_value) {
     328         158 :   bool identical_values = parseMultipleValues(keyword,values);
     329         158 :   if(values.size()==0) {
     330          79 :     values.resize(ncoeffssets_,default_value);
     331             :     identical_values=true;
     332             :   }
     333         158 :   return identical_values;
     334             : }
     335             : 
     336             : inline
     337         158 : void Optimizer::parseFilenames(const std::string& keyword, std::vector<std::string>& fnames, const std::string& default_fname) {
     338         158 :   if(parseMultipleValues<std::string>(keyword,fnames,default_fname)) {
     339          81 :     addCoeffsSetIDsToFilenames(fnames,coeffssetid_prefix_);
     340             :   }
     341         158 : }
     342             : 
     343             : inline
     344         387 : void Optimizer::parseFilenames(const std::string& keyword, std::vector<std::string>& fnames) {
     345         387 :   if(parseMultipleValues<std::string>(keyword,fnames)) {
     346           4 :     addCoeffsSetIDsToFilenames(fnames,coeffssetid_prefix_);
     347             :   }
     348         387 : }
     349             : 
     350             : 
     351             : }
     352             : }
     353             : 
     354             : #endif