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             : 
      41             : $$
      42             : p(\mathbf{s}) =
      43             : \prod_{k}^{d} p_{k}(s_{k})
      44             : $$
      45             : 
      46             : where $d$ is the number of arguments used and $p_{k}(s_{k})$ is the
      47             : one-dimensional distribution corresponding to the $k$-th argument.
      48             : 
      49             : Note the difference between this target distribution and the one defined in
      50             : [TD_PRODUCT_COMBINATION](TD_PRODUCT_COMBINATION.md). Here we have a separable distribution given as a
      51             : product of one-dimensional distribution $p_{k}(s_{k})$.
      52             : 
      53             : The labels of the one-dimensional distributions $p_{k}(s_{k})$ to be
      54             : used in the product distribution are given in the DISTRIBUTIONS keyword.
      55             : Note that the order of the labels is very important.
      56             : 
      57             : It is assumed that all the distributions to be used in the product distribution
      58             : are normalized. If that is not the case you need to
      59             : normalize the distributions by using the NORMALIZE keyword.
      60             : Here it does not matter if you normalize each distribution separately
      61             : or the overall product, it will give the same results.
      62             : 
      63             : The product distribution will be a dynamic target distribution if one or more
      64             : of the distributions used is a dynamic distribution. Otherwise it will be a
      65             : static distribution.
      66             : 
      67             : ## Examples
      68             : 
      69             : In the following example we employ a uniform distribution for
      70             : argument 1 and a Gaussian distribution for argument 2.
      71             : 
      72             : ```plumed
      73             : target_uniform: TD_UNIFORM
      74             : 
      75             : target_Gaussian: TD_GAUSSIAN CENTER1=-2.0 SIGMA1=0.5
      76             : 
      77             : td_pd: TD_PRODUCT_DISTRIBUTION DISTRIBUTIONS=target_uniform,target_Gaussian
      78             : ```
      79             : 
      80             : Note that order of the labels is important, using DISTRIBUTIONS=target_Gaussian,target_uniform
      81             : would mean that we would employ a Gaussian distribution for argument 1 and a uniform
      82             : distribution for argument 2, which would lead to completely different results.
      83             : 
      84             : */
      85             : //+ENDPLUMEDOC
      86             : 
      87             : class TD_ProductDistribution: public TargetDistribution {
      88             : private:
      89             :   std::vector<TargetDistribution*> distribution_pntrs_;
      90             :   std::vector<Grid*> grid_pntrs_;
      91             :   unsigned int ndist_;
      92             :   void setupAdditionalGrids(const std::vector<Value*>&, const std::vector<std::string>&, const std::vector<std::string>&, const std::vector<unsigned int>&) override;
      93             : public:
      94             :   static void registerKeywords(Keywords&);
      95             :   explicit TD_ProductDistribution(const ActionOptions& ao);
      96             :   void updateGrid() override;
      97             :   double getValue(const std::vector<double>&) const override;
      98             :   //
      99             :   void linkVesBias(VesBias*) override;
     100             :   void linkAction(Action*) override;
     101             :   void linkBiasGrid(Grid*) override;
     102             :   void linkBiasWithoutCutoffGrid(Grid*) override;
     103             :   void linkFesGrid(Grid*) override;
     104             : };
     105             : 
     106             : 
     107             : PLUMED_REGISTER_ACTION(TD_ProductDistribution,"TD_PRODUCT_DISTRIBUTION")
     108             : 
     109             : 
     110          17 : void TD_ProductDistribution::registerKeywords(Keywords& keys) {
     111          17 :   TargetDistribution::registerKeywords(keys);
     112          17 :   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.");
     113          17 :   keys.use("WELLTEMPERED_FACTOR");
     114          17 :   keys.use("SHIFT_TO_ZERO");
     115          17 :   keys.use("NORMALIZE");
     116          17 : }
     117             : 
     118             : 
     119          15 : TD_ProductDistribution::TD_ProductDistribution(const ActionOptions& ao):
     120             :   PLUMED_VES_TARGETDISTRIBUTION_INIT(ao),
     121          30 :   distribution_pntrs_(0),
     122          15 :   grid_pntrs_(0),
     123          30 :   ndist_(0) {
     124             :   std::vector<std::string> targetdist_labels;
     125          15 :   parseVector("DISTRIBUTIONS",targetdist_labels);
     126             : 
     127          15 :   std::string error_msg = "";
     128          30 :   distribution_pntrs_ = VesTools::getPointersFromLabels<TargetDistribution*>(targetdist_labels,plumed.getActionSet(),error_msg);
     129          15 :   if(error_msg.size()>0) {
     130           0 :     plumed_merror("Error in keyword DISTRIBUTIONS of "+getName()+": "+error_msg);
     131             :   }
     132             : 
     133          45 :   for(unsigned int i=0; i<distribution_pntrs_.size(); i++) {
     134          30 :     if(distribution_pntrs_[i]->isDynamic()) {
     135             :       setDynamic();
     136             :     }
     137          30 :     if(distribution_pntrs_[i]->fesGridNeeded()) {
     138             :       setFesGridNeeded();
     139             :     }
     140          30 :     if(distribution_pntrs_[i]->biasGridNeeded()) {
     141             :       setBiasGridNeeded();
     142             :     }
     143             :   }
     144             : 
     145          15 :   ndist_ = distribution_pntrs_.size();
     146          15 :   grid_pntrs_.assign(ndist_,NULL);
     147          15 :   setDimension(ndist_);
     148             : 
     149          15 :   checkRead();
     150          15 : }
     151             : 
     152             : 
     153           0 : double TD_ProductDistribution::getValue(const std::vector<double>& argument) const {
     154           0 :   plumed_merror("getValue not implemented for TD_ProductDistribution");
     155             :   return 0.0;
     156             : }
     157             : 
     158             : 
     159          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) {
     160          45 :   for(unsigned int i=0; i<ndist_; i++) {
     161          30 :     std::vector<Value*> arg1d(1);
     162          30 :     std::vector<std::string> min1d(1);
     163          30 :     std::vector<std::string> max1d(1);
     164          30 :     std::vector<unsigned int> nbins1d(1);
     165          30 :     arg1d[0]=arguments[i];
     166             :     min1d[0]=min[i];
     167             :     max1d[0]=max[i];
     168          30 :     nbins1d[0]=nbins[i];
     169          30 :     distribution_pntrs_[i]->setupGrids(arg1d,min1d,max1d,nbins1d);
     170          30 :     grid_pntrs_[i]=distribution_pntrs_[i]->getTargetDistGridPntr();
     171          30 :     if(distribution_pntrs_[i]->getDimension()!=1 || grid_pntrs_[i]->getDimension()!=1) {
     172           0 :       plumed_merror(getName() + ": all target distributions must be one dimensional");
     173             :     }
     174          30 :   }
     175          15 : }
     176             : 
     177             : 
     178          15 : void TD_ProductDistribution::updateGrid() {
     179          45 :   for(unsigned int i=0; i<ndist_; i++) {
     180          30 :     distribution_pntrs_[i]->updateTargetDist();
     181             :   }
     182      153030 :   for(Grid::index_t l=0; l<targetDistGrid().getSize(); l++) {
     183      153015 :     std::vector<unsigned int> indices = targetDistGrid().getIndices(l);
     184             :     double value = 1.0;
     185      459045 :     for(unsigned int i=0; i<ndist_; i++) {
     186      306030 :       value *= grid_pntrs_[i]->getValue(indices[i]);
     187             :     }
     188      153015 :     targetDistGrid().setValue(l,value);
     189      153015 :     logTargetDistGrid().setValue(l,-std::log(value));
     190             :   }
     191          15 :   logTargetDistGrid().setMinToZero();
     192          15 : }
     193             : 
     194             : 
     195           0 : void TD_ProductDistribution::linkVesBias(VesBias* vesbias_pntr_in) {
     196           0 :   TargetDistribution::linkVesBias(vesbias_pntr_in);
     197           0 :   for(unsigned int i=0; i<ndist_; i++) {
     198           0 :     distribution_pntrs_[i]->linkVesBias(vesbias_pntr_in);
     199             :   }
     200           0 : }
     201             : 
     202             : 
     203           0 : void TD_ProductDistribution::linkAction(Action* action_pntr_in) {
     204           0 :   TargetDistribution::linkAction(action_pntr_in);
     205           0 :   for(unsigned int i=0; i<ndist_; i++) {
     206           0 :     distribution_pntrs_[i]->linkAction(action_pntr_in);
     207             :   }
     208           0 : }
     209             : 
     210             : 
     211           0 : void TD_ProductDistribution::linkBiasGrid(Grid* bias_grid_pntr_in) {
     212           0 :   TargetDistribution::linkBiasGrid(bias_grid_pntr_in);
     213           0 :   for(unsigned int i=0; i<ndist_; i++) {
     214           0 :     distribution_pntrs_[i]->linkBiasGrid(bias_grid_pntr_in);
     215             :   }
     216           0 : }
     217             : 
     218             : 
     219           0 : void TD_ProductDistribution::linkBiasWithoutCutoffGrid(Grid* bias_withoutcutoff_grid_pntr_in) {
     220           0 :   TargetDistribution::linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     221           0 :   for(unsigned int i=0; i<ndist_; i++) {
     222           0 :     distribution_pntrs_[i]->linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     223             :   }
     224           0 : }
     225             : 
     226             : 
     227           0 : void TD_ProductDistribution::linkFesGrid(Grid* fes_grid_pntr_in) {
     228           0 :   TargetDistribution::linkFesGrid(fes_grid_pntr_in);
     229           0 :   for(unsigned int i=0; i<ndist_; i++) {
     230           0 :     distribution_pntrs_[i]->linkFesGrid(fes_grid_pntr_in);
     231             :   }
     232           0 : }
     233             : 
     234             : 
     235             : }
     236             : }