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_LinearBasisSetExpansion_h
      23             : #define __PLUMED_ves_LinearBasisSetExpansion_h
      24             : 
      25             : #include <vector>
      26             : #include <string>
      27             : #include <memory>
      28             : 
      29             : 
      30             : namespace PLMD {
      31             : 
      32             : class Action;
      33             : class Keywords;
      34             : class Value;
      35             : class Communicator;
      36             : class Grid;
      37             : class OFile;
      38             : 
      39             : 
      40             : namespace ves {
      41             : 
      42             : class CoeffsVector;
      43             : class BasisFunctions;
      44             : class TargetDistribution;
      45             : class VesBias;
      46             : 
      47             : 
      48             : class LinearBasisSetExpansion {
      49             :   LinearBasisSetExpansion& operator=(const LinearBasisSetExpansion&) = delete;
      50             : private:
      51             :   std::string label_;
      52             :   //
      53             :   Action* action_pntr_;
      54             :   VesBias* vesbias_pntr_;
      55             :   Communicator& mycomm_;
      56             :   bool serial_;
      57             :   //
      58             :   double beta_;
      59             :   double kbt_;
      60             :   //
      61             :   std::vector<Value*> args_pntrs_;
      62             :   unsigned int nargs_;
      63             :   //
      64             :   std::vector<BasisFunctions*> basisf_pntrs_;
      65             :   std::vector<unsigned int> nbasisf_;
      66             :   //
      67             :   CoeffsVector* bias_coeffs_pntr_;
      68             :   size_t ncoeffs_;
      69             :   std::unique_ptr<CoeffsVector> targetdist_averages_pntr_;
      70             :   //
      71             :   std::vector<std::string> grid_min_;
      72             :   std::vector<std::string> grid_max_;
      73             :   std::vector<unsigned int> grid_bins_;
      74             :   //
      75             :   std::string targetdist_grid_label_;
      76             :   //
      77             :   long long int step_of_last_biasgrid_update;
      78             :   long long int step_of_last_biaswithoutcutoffgrid_update;
      79             :   long long int step_of_last_fesgrid_update;
      80             :   //
      81             :   std::unique_ptr<Grid> bias_grid_pntr_;
      82             :   std::unique_ptr<Grid> bias_withoutcutoff_grid_pntr_;
      83             :   std::unique_ptr<Grid> fes_grid_pntr_;
      84             :   Grid* log_targetdist_grid_pntr_;
      85             :   Grid* targetdist_grid_pntr_;
      86             :   //
      87             :   TargetDistribution* targetdist_pntr_;
      88             : public:
      89             :   static void registerKeywords( Keywords& keys );
      90             :   // Constructor
      91             :   explicit LinearBasisSetExpansion(
      92             :     const std::string&,
      93             :     const double,
      94             :     Communicator&,
      95             :     const std::vector<Value*>&,
      96             :     std::vector<BasisFunctions*>&,
      97             :     CoeffsVector* bias_coeffs_pntr_in=NULL);
      98             :   //
      99             : private:
     100             :   // copy constructor is disabled (private and unimplemented)
     101             :   explicit LinearBasisSetExpansion(const LinearBasisSetExpansion&);
     102             : public:
     103             :   ~LinearBasisSetExpansion();
     104             :   //
     105             :   std::vector<Value*> getPntrsToArguments() const {return args_pntrs_;}
     106             :   std::vector<BasisFunctions*> getPntrsToBasisFunctions() const {return basisf_pntrs_;}
     107             :   CoeffsVector* getPntrToBiasCoeffs() const {return bias_coeffs_pntr_;}
     108             :   Grid* getPntrToBiasGrid() const {return bias_grid_pntr_.get();};
     109             :   //
     110             :   unsigned int getNumberOfArguments() const {return nargs_;};
     111             :   std::vector<unsigned int> getNumberOfBasisFunctions() const {return nbasisf_;};
     112             :   size_t getNumberOfCoeffs() const {return ncoeffs_;};
     113             :   //
     114          83 :   CoeffsVector& BiasCoeffs() const {return *bias_coeffs_pntr_;};
     115             :   CoeffsVector& TargetDistAverages() const {return *targetdist_averages_pntr_;};
     116             :   //
     117             :   void setSerial() {serial_=true;}
     118             :   void setParallel() {serial_=false;}
     119             :   //
     120             :   void linkVesBias(VesBias*);
     121             :   void linkAction(Action*);
     122             :   // calculate bias and derivatives
     123             :   static double getBiasAndForces(const std::vector<double>&, bool&, std::vector<double>&, std::vector<double>&, std::vector<BasisFunctions*>&, CoeffsVector*, Communicator* comm_in=NULL);
     124             :   double getBiasAndForces(const std::vector<double>&, bool&, std::vector<double>&, std::vector<double>&);
     125             :   double getBiasAndForces(const std::vector<double>&, bool&, std::vector<double>&);
     126             :   double getBias(const std::vector<double>&, bool&, const bool parallel=true);
     127             :   //
     128             :   static void getBasisSetValues(const std::vector<double>&, std::vector<double>&, std::vector<BasisFunctions*>&, CoeffsVector*, Communicator* comm_in=NULL);
     129             :   void getBasisSetValues(const std::vector<double>&, std::vector<double>&, const bool parallel=true);
     130             :   //
     131             :   static double getBasisSetValue(const std::vector<double>&, const size_t, std::vector<BasisFunctions*>&, CoeffsVector*);
     132             :   double getBasisSetValue(const std::vector<double>&, const size_t);
     133             :   double getBasisSetConstant();
     134             :   // Bias grid and output stuff
     135             :   void setupBiasGrid(const bool usederiv=false);
     136             :   void updateBiasGrid();
     137          36 :   void resetStepOfLastBiasGridUpdate() {step_of_last_biasgrid_update = -1000;}
     138         475 :   void setStepOfLastBiasGridUpdate(long long int step) {step_of_last_biasgrid_update = step;}
     139         712 :   long long int getStepOfLastBiasGridUpdate() const {return step_of_last_biasgrid_update;}
     140             :   void writeBiasGridToFile(OFile&, const bool append=false) const;
     141             :   //
     142             :   void updateBiasWithoutCutoffGrid();
     143             :   void resetStepOfLastBiasWithoutCutoffGridUpdate() {step_of_last_biaswithoutcutoffgrid_update = -1000;}
     144          23 :   void setStepOfLastBiasWithoutCutoffGridUpdate(long long int step) {step_of_last_biaswithoutcutoffgrid_update = step;}
     145          27 :   long long int getStepOfLastBiasWithoutCutoffGridUpdate() const {return step_of_last_biaswithoutcutoffgrid_update;}
     146             :   void writeBiasWithoutCutoffGridToFile(OFile&, const bool append=false) const;
     147             :   //
     148             :   void setBiasMinimumToZero();
     149             :   void setBiasMaximumToZero();
     150             :   //
     151             :   void setupFesGrid();
     152             :   void updateFesGrid();
     153          36 :   void resetStepOfLastFesGridUpdate() {step_of_last_fesgrid_update = -1000;}
     154         473 :   void setStepOfLastFesGridUpdate(long long int step) {step_of_last_fesgrid_update = step;}
     155         539 :   long long int getStepOfLastFesGridUpdate() const {return step_of_last_fesgrid_update;}
     156             :   void writeFesGridToFile(OFile&, const bool append=false) const;
     157             :   //
     158             :   void setupFesProjGrid();
     159             :   void writeFesProjGridToFile(const std::vector<std::string>&, OFile&, const bool append=false) const;
     160             :   //
     161             :   void writeTargetDistGridToFile(OFile&, const bool append=false) const;
     162             :   void writeLogTargetDistGridToFile(OFile&, const bool append=false) const;
     163             :   void writeTargetDistProjGridToFile(const std::vector<std::string>&, OFile&, const bool append=false) const;
     164             :   void writeTargetDistributionToFile(const std::string&) const;
     165             :   //
     166             :   std::vector<unsigned int> getGridBins() const {return grid_bins_;}
     167             :   void setGridBins(const std::vector<unsigned int>&);
     168             :   void setGridBins(const unsigned int);
     169             :   //
     170             :   double getBeta() const {return beta_;}
     171             :   double getKbT() const {return kbt_;}
     172             :   double beta() const {return beta_;}
     173     1224051 :   double kBT() const {return kbt_;}
     174             :   //
     175             :   void setupUniformTargetDistribution();
     176             :   void setupTargetDistribution(TargetDistribution*);
     177             :   void updateTargetDistribution();
     178             :   //
     179             :   void readInRestartTargetDistribution(const std::string&);
     180             :   void restartTargetDistribution();
     181             :   //
     182             :   bool biasCutoffActive() const;
     183             :   //
     184             :   double calculateReweightFactor() const;
     185             :   //
     186             : private:
     187             :   //
     188             :   std::unique_ptr<Grid> setupGeneralGrid(const std::string&, const bool usederiv=false);
     189             :   //
     190             :   void calculateTargetDistAveragesFromGrid(const Grid*);
     191             :   //
     192             :   bool isStaticTargetDistFileOutputActive() const;
     193             : };
     194             : 
     195             : 
     196             : inline
     197             : double LinearBasisSetExpansion::getBiasAndForces(const std::vector<double>& args_values, bool& all_inside, std::vector<double>& forces, std::vector<double>& coeffsderivs_values) {
     198       23750 :   return getBiasAndForces(args_values,all_inside,forces,coeffsderivs_values,basisf_pntrs_, bias_coeffs_pntr_, &mycomm_);
     199             : }
     200             : 
     201             : 
     202             : inline
     203     1988037 : double LinearBasisSetExpansion::getBiasAndForces(const std::vector<double>& args_values, bool& all_inside, std::vector<double>& forces) {
     204     1988037 :   std::vector<double> coeffsderivs_values_dummy(ncoeffs_);
     205     3976074 :   return getBiasAndForces(args_values,all_inside,forces,coeffsderivs_values_dummy,basisf_pntrs_, bias_coeffs_pntr_, &mycomm_);
     206             : }
     207             : 
     208             : 
     209             : inline
     210             : double LinearBasisSetExpansion::getBias(const std::vector<double>& args_values, bool& all_inside, const bool parallel) {
     211             :   std::vector<double> forces_dummy(nargs_);
     212             :   std::vector<double> coeffsderivs_values_dummy(ncoeffs_);
     213             :   if(parallel) {
     214             :     return getBiasAndForces(args_values,all_inside,forces_dummy,coeffsderivs_values_dummy,basisf_pntrs_, bias_coeffs_pntr_, &mycomm_);
     215             :   }
     216             :   else {
     217             :     return getBiasAndForces(args_values,all_inside,forces_dummy,coeffsderivs_values_dummy,basisf_pntrs_, bias_coeffs_pntr_, NULL);
     218             :   }
     219             : }
     220             : 
     221             : 
     222             : inline
     223      862315 : void LinearBasisSetExpansion::getBasisSetValues(const std::vector<double>& args_values, std::vector<double>& basisset_values, const bool parallel) {
     224      862315 :   if(parallel) {
     225           0 :     getBasisSetValues(args_values,basisset_values,basisf_pntrs_, bias_coeffs_pntr_, &mycomm_);
     226             :   }
     227             :   else {
     228      862315 :     getBasisSetValues(args_values,basisset_values,basisf_pntrs_, bias_coeffs_pntr_, NULL);
     229             :   }
     230      862315 : }
     231             : 
     232             : 
     233             : inline
     234             : double LinearBasisSetExpansion::getBasisSetValue(const std::vector<double>& args_values, const size_t basisset_index) {
     235             :   return getBasisSetValue(args_values,basisset_index,basisf_pntrs_, bias_coeffs_pntr_);
     236             : }
     237             : 
     238             : 
     239             : inline
     240         408 : double LinearBasisSetExpansion::getBasisSetConstant() {
     241         408 :   std::vector<double> args_dummy(nargs_,0.0);
     242         816 :   return getBasisSetValue(args_dummy,0,basisf_pntrs_, bias_coeffs_pntr_);
     243             : }
     244             : 
     245             : 
     246             : }
     247             : 
     248             : }
     249             : 
     250             : #endif