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             : 
      23             : #include "TargetDistribution.h"
      24             : #include "VesTools.h"
      25             : 
      26             : #include "core/ActionRegister.h"
      27             : #include "core/ActionSet.h"
      28             : #include "core/PlumedMain.h"
      29             : #include "tools/Grid.h"
      30             : 
      31             : namespace PLMD {
      32             : namespace ves {
      33             : 
      34             : //+PLUMEDOC VES_TARGETDIST TD_PRODUCT_DISTRIBUTION
      35             : /*
      36             : Target distribution given by a separable product of one-dimensional distributions (static or dynamic).
      37             : 
      38             : Employ a target distribution that is a separable product
      39             : of one-dimensional distributions, defined as
      40             : \f[
      41             : p(\mathbf{s}) =
      42             : \prod_{k}^{d} p_{k}(s_{k})
      43             : \f]
      44             : where \f$d\f$ is the number of arguments used and \f$p_{k}(s_{k})\f$ is the
      45             : one-dimensional distribution corresponding to the \f$k\f$-th argument.
      46             : 
      47             : Note the difference between this target distribution and the one defined in
      48             : \ref TD_PRODUCT_COMBINATION. Here we have a separable distribution given as a
      49             : product of one-dimensional distribution \f$p_{k}(s_{k})\f$.
      50             : 
      51             : The labels of the one-dimensional distributions \f$p_{k}(s_{k})\f$ to be
      52             : used in the product distribution are given in the DISTRIBUTIONS keyword.
      53             : Note that the order of the labels is very important.
      54             : 
      55             : It is assumed that all the distributions to be used in the product distribution
      56             : are normalized. If that is not the case you need to
      57             : normalize the distributions by using the NORMALIZE keyword.
      58             : Here it does not matter if you normalize each distribution separately
      59             : or the overall product, it will give the same results.
      60             : 
      61             : The product distribution will be a dynamic target distribution if one or more
      62             : of the distributions used is a dynamic distribution. Otherwise it will be a
      63             : static distribution.
      64             : 
      65             : \par Examples
      66             : 
      67             : In the following example we employ a uniform distribution for
      68             : argument 1 and a Gaussian distribution for argument 2.
      69             : \plumedfile
      70             : target_uniform: TD_UNIFORM
      71             : 
      72             : target_Gaussian: TD_GAUSSIAN CENTER1=-2.0 SIGMA1=0.5
      73             : 
      74             : td_pd: TD_PRODUCT_DISTRIBUTION DISTRIBUTIONS=target_uniform,target_Gaussian
      75             : \endplumedfile
      76             : Note that order of the labels is important, using DISTRIBUTIONS=target_Gaussian,target_uniform
      77             : would mean that we would employ a Gaussian distribution for argument 1 and a uniform
      78             : distribution for argument 2, which would lead to completely different results.
      79             : 
      80             : */
      81             : //+ENDPLUMEDOC
      82             : 
      83             : class TD_ProductDistribution: public TargetDistribution {
      84             : private:
      85             :   std::vector<TargetDistribution*> distribution_pntrs_;
      86             :   std::vector<Grid*> grid_pntrs_;
      87             :   unsigned int ndist_;
      88             :   void setupAdditionalGrids(const std::vector<Value*>&, const std::vector<std::string>&, const std::vector<std::string>&, const std::vector<unsigned int>&) override;
      89             : public:
      90             :   static void registerKeywords(Keywords&);
      91             :   explicit TD_ProductDistribution(const ActionOptions& ao);
      92             :   void updateGrid() override;
      93             :   double getValue(const std::vector<double>&) const override;
      94             :   //
      95             :   void linkVesBias(VesBias*) override;
      96             :   void linkAction(Action*) override;
      97             :   void linkBiasGrid(Grid*) override;
      98             :   void linkBiasWithoutCutoffGrid(Grid*) override;
      99             :   void linkFesGrid(Grid*) override;
     100             : };
     101             : 
     102             : 
     103       10434 : PLUMED_REGISTER_ACTION(TD_ProductDistribution,"TD_PRODUCT_DISTRIBUTION")
     104             : 
     105             : 
     106          16 : void TD_ProductDistribution::registerKeywords(Keywords& keys) {
     107          16 :   TargetDistribution::registerKeywords(keys);
     108          32 :   keys.add("compulsory","DISTRIBUTIONS","Labels of the one-dimensional target distribution actions for each argument to be used in the product distribution. Note that order of the labels is important.");
     109          16 :   keys.use("WELLTEMPERED_FACTOR");
     110          16 :   keys.use("SHIFT_TO_ZERO");
     111          16 :   keys.use("NORMALIZE");
     112          16 : }
     113             : 
     114             : 
     115          15 : TD_ProductDistribution::TD_ProductDistribution(const ActionOptions& ao):
     116             :   PLUMED_VES_TARGETDISTRIBUTION_INIT(ao),
     117          30 :   distribution_pntrs_(0),
     118          15 :   grid_pntrs_(0),
     119          30 :   ndist_(0)
     120             : {
     121             :   std::vector<std::string> targetdist_labels;
     122          15 :   parseVector("DISTRIBUTIONS",targetdist_labels);
     123             : 
     124          15 :   std::string error_msg = "";
     125          30 :   distribution_pntrs_ = VesTools::getPointersFromLabels<TargetDistribution*>(targetdist_labels,plumed.getActionSet(),error_msg);
     126          15 :   if(error_msg.size()>0) {plumed_merror("Error in keyword DISTRIBUTIONS of "+getName()+": "+error_msg);}
     127             : 
     128          45 :   for(unsigned int i=0; i<distribution_pntrs_.size(); i++) {
     129          30 :     if(distribution_pntrs_[i]->isDynamic()) {setDynamic();}
     130          30 :     if(distribution_pntrs_[i]->fesGridNeeded()) {setFesGridNeeded();}
     131          30 :     if(distribution_pntrs_[i]->biasGridNeeded()) {setBiasGridNeeded();}
     132             :   }
     133             : 
     134          15 :   ndist_ = distribution_pntrs_.size();
     135          15 :   grid_pntrs_.assign(ndist_,NULL);
     136          15 :   setDimension(ndist_);
     137             : 
     138          15 :   checkRead();
     139          15 : }
     140             : 
     141             : 
     142           0 : double TD_ProductDistribution::getValue(const std::vector<double>& argument) const {
     143           0 :   plumed_merror("getValue not implemented for TD_ProductDistribution");
     144             :   return 0.0;
     145             : }
     146             : 
     147             : 
     148          15 : void TD_ProductDistribution::setupAdditionalGrids(const std::vector<Value*>& arguments, const std::vector<std::string>& min, const std::vector<std::string>& max, const std::vector<unsigned int>& nbins) {
     149          45 :   for(unsigned int i=0; i<ndist_; i++) {
     150          30 :     std::vector<Value*> arg1d(1);
     151          30 :     std::vector<std::string> min1d(1);
     152          30 :     std::vector<std::string> max1d(1);
     153          30 :     std::vector<unsigned int> nbins1d(1);
     154          30 :     arg1d[0]=arguments[i];
     155             :     min1d[0]=min[i];
     156             :     max1d[0]=max[i];
     157          30 :     nbins1d[0]=nbins[i];
     158          30 :     distribution_pntrs_[i]->setupGrids(arg1d,min1d,max1d,nbins1d);
     159          30 :     grid_pntrs_[i]=distribution_pntrs_[i]->getTargetDistGridPntr();
     160          30 :     if(distribution_pntrs_[i]->getDimension()!=1 || grid_pntrs_[i]->getDimension()!=1) {
     161           0 :       plumed_merror(getName() + ": all target distributions must be one dimensional");
     162             :     }
     163          30 :   }
     164          15 : }
     165             : 
     166             : 
     167          15 : void TD_ProductDistribution::updateGrid() {
     168          45 :   for(unsigned int i=0; i<ndist_; i++) {
     169          30 :     distribution_pntrs_[i]->updateTargetDist();
     170             :   }
     171      153030 :   for(Grid::index_t l=0; l<targetDistGrid().getSize(); l++) {
     172      153015 :     std::vector<unsigned int> indices = targetDistGrid().getIndices(l);
     173             :     double value = 1.0;
     174      459045 :     for(unsigned int i=0; i<ndist_; i++) {
     175      306030 :       value *= grid_pntrs_[i]->getValue(indices[i]);
     176             :     }
     177      153015 :     targetDistGrid().setValue(l,value);
     178      153015 :     logTargetDistGrid().setValue(l,-std::log(value));
     179             :   }
     180          15 :   logTargetDistGrid().setMinToZero();
     181          15 : }
     182             : 
     183             : 
     184           0 : void TD_ProductDistribution::linkVesBias(VesBias* vesbias_pntr_in) {
     185           0 :   TargetDistribution::linkVesBias(vesbias_pntr_in);
     186           0 :   for(unsigned int i=0; i<ndist_; i++) {
     187           0 :     distribution_pntrs_[i]->linkVesBias(vesbias_pntr_in);
     188             :   }
     189           0 : }
     190             : 
     191             : 
     192           0 : void TD_ProductDistribution::linkAction(Action* action_pntr_in) {
     193           0 :   TargetDistribution::linkAction(action_pntr_in);
     194           0 :   for(unsigned int i=0; i<ndist_; i++) {
     195           0 :     distribution_pntrs_[i]->linkAction(action_pntr_in);
     196             :   }
     197           0 : }
     198             : 
     199             : 
     200           0 : void TD_ProductDistribution::linkBiasGrid(Grid* bias_grid_pntr_in) {
     201           0 :   TargetDistribution::linkBiasGrid(bias_grid_pntr_in);
     202           0 :   for(unsigned int i=0; i<ndist_; i++) {
     203           0 :     distribution_pntrs_[i]->linkBiasGrid(bias_grid_pntr_in);
     204             :   }
     205           0 : }
     206             : 
     207             : 
     208           0 : void TD_ProductDistribution::linkBiasWithoutCutoffGrid(Grid* bias_withoutcutoff_grid_pntr_in) {
     209           0 :   TargetDistribution::linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     210           0 :   for(unsigned int i=0; i<ndist_; i++) {
     211           0 :     distribution_pntrs_[i]->linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     212             :   }
     213           0 : }
     214             : 
     215             : 
     216           0 : void TD_ProductDistribution::linkFesGrid(Grid* fes_grid_pntr_in) {
     217           0 :   TargetDistribution::linkFesGrid(fes_grid_pntr_in);
     218           0 :   for(unsigned int i=0; i<ndist_; i++) {
     219           0 :     distribution_pntrs_[i]->linkFesGrid(fes_grid_pntr_in);
     220             :   }
     221           0 : }
     222             : 
     223             : 
     224             : }
     225             : }