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             : 
      27             : #include "core/ActionRegister.h"
      28             : #include "core/ActionSet.h"
      29             : #include "core/PlumedMain.h"
      30             : #include "tools/Grid.h"
      31             : 
      32             : #include "GridIntegrationWeights.h"
      33             : 
      34             : 
      35             : namespace PLMD {
      36             : 
      37             : class Action;
      38             : 
      39             : namespace ves {
      40             : 
      41             : //+PLUMEDOC VES_TARGETDIST TD_PRODUCT_COMBINATION
      42             : /*
      43             : Target distribution given by product combination of distributions (static or dynamic).
      44             : 
      45             : Employ a target distribution that is a product combination of the other
      46             : distributions, defined as
      47             : 
      48             : $$
      49             : p(\mathbf{s}) =
      50             : \frac{\prod_{i} p_{i}(\mathbf{s})}
      51             : {\int d \mathbf{s} \prod_{i} p_{i}(\mathbf{s})}
      52             : $$
      53             : 
      54             : where the distributions $p_{i}(\mathbf{s})$ are in full dimensional space
      55             : of the arguments used.
      56             : 
      57             : Note the difference between this target distribution and the one defined in
      58             : [TD_PRODUCT_DISTRIBUTION](TD_PRODUCT_DISTRIBUTION.md). Here we have a non-separable distribution given
      59             : as a product of distribution $p_{i}(\mathbf{s})$ which are in full dimensional
      60             : space of the arguments used.
      61             : 
      62             : The labels of the distributions $p_{i}(\mathbf{s})$ to be used in the
      63             : product combination are given in the DISTRIBUTIONS keyword.
      64             : 
      65             : The target distribution resulting from the product combination will be
      66             : automatically normalized. Therefore, the product combination needs to
      67             : be a proper distribution that is non-negative and that can be normalized. The
      68             : code will perform checks to make sure that this is indeed the case.
      69             : 
      70             : The product combination will be a dynamic target distribution if one or more
      71             : of the distributions used is a dynamic distribution. Otherwise it will be a
      72             : static distribution.
      73             : 
      74             : ## Examples
      75             : 
      76             : In the following example the overall interval on which the
      77             : target distribution is defined is from 0.23 to 0.8.
      78             : We employ a product combination of a well-tempered
      79             : distribution and a uniform distribution that decays to
      80             : zero at 0.6. This results in a target distribution that
      81             : is well-tempered from 0.23 to 0.6 and then decays to zero.
      82             : In other words, we cut off the tail of the well-tempered
      83             : distribution at 0.6
      84             : 
      85             : ```plumed
      86             : td_welltemp: TD_WELLTEMPERED BIASFACTOR=5
      87             : td_uniform: TD_UNIFORM MINIMA=0.23 MAXIMA=0.6 SIGMA_MAXIMA=0.05
      88             : td_combination: TD_PRODUCT_COMBINATION DISTRIBUTIONS=td_uniform,td_welltemp
      89             : ```
      90             : 
      91             : In the following example the overall interval on which the
      92             : target distribution is defined is from -4 to 4.
      93             : We employ a product of a Gaussian distribution with two centers
      94             : and distribution that is uniform on the interval -3 to 3 and
      95             : then smoothly decays to zero outside that interval.
      96             : The overall effect will then be to cut off the tails of the
      97             : Gaussian distribution
      98             : 
      99             : ```plumed
     100             : TD_GAUSSIAN ...
     101             :  CENTER1=-2.9 SIGMA1=1.0
     102             :  CENTER2=+2.9 SIGMA2=0.4
     103             :  LABEL=td_gauss
     104             : ... TD_GAUSSIAN
     105             : 
     106             : TD_UNIFORM ...
     107             :  MINIMA=-3.0 SIGMA_MINIMA=0.20
     108             :  MAXIMA=+3.0 SIGMA_MAXIMA=0.15
     109             :  LABEL=td_uni
     110             : ... TD_UNIFORM
     111             : 
     112             : td_pc: TD_PRODUCT_COMBINATION DISTRIBUTIONS=td_gauss,td_uni
     113             : ```
     114             : 
     115             : */
     116             : //+ENDPLUMEDOC
     117             : 
     118             : class VesBias;
     119             : 
     120             : class TD_ProductCombination: public TargetDistribution {
     121             : private:
     122             :   std::vector<TargetDistribution*> distribution_pntrs_;
     123             :   std::vector<Grid*> grid_pntrs_;
     124             :   unsigned int ndist_;
     125             :   void setupAdditionalGrids(const std::vector<Value*>&, const std::vector<std::string>&, const std::vector<std::string>&, const std::vector<unsigned int>&) override;
     126             : public:
     127             :   static void registerKeywords(Keywords&);
     128             :   explicit TD_ProductCombination(const ActionOptions& ao);
     129             :   void updateGrid() override;
     130             :   double getValue(const std::vector<double>&) const override;
     131             :   //
     132             :   void linkVesBias(VesBias*) override;
     133             :   void linkAction(Action*) override;
     134             :   //
     135             :   void linkBiasGrid(Grid*) override;
     136             :   void linkBiasWithoutCutoffGrid(Grid*) override;
     137             :   void linkFesGrid(Grid*) override;
     138             :   //
     139             : };
     140             : 
     141             : 
     142             : PLUMED_REGISTER_ACTION(TD_ProductCombination,"TD_PRODUCT_COMBINATION")
     143             : 
     144             : 
     145           8 : void TD_ProductCombination::registerKeywords(Keywords& keys) {
     146           8 :   TargetDistribution::registerKeywords(keys);
     147           8 :   keys.add("compulsory","DISTRIBUTIONS","The labels of the target distribution actions to be used in the product combination.");
     148           8 :   keys.use("WELLTEMPERED_FACTOR");
     149           8 :   keys.use("SHIFT_TO_ZERO");
     150           8 : }
     151             : 
     152             : 
     153           4 : TD_ProductCombination::TD_ProductCombination(const ActionOptions& ao):
     154             :   PLUMED_VES_TARGETDISTRIBUTION_INIT(ao),
     155           8 :   distribution_pntrs_(0),
     156           4 :   grid_pntrs_(0),
     157           4 :   ndist_(0) {
     158           4 :   std::vector<std::string> targetdist_labels;
     159           4 :   parseVector("DISTRIBUTIONS",targetdist_labels);
     160             : 
     161           4 :   std::string error_msg = "";
     162           8 :   distribution_pntrs_ = VesTools::getPointersFromLabels<TargetDistribution*>(targetdist_labels,plumed.getActionSet(),error_msg);
     163           4 :   if(error_msg.size()>0) {
     164           0 :     plumed_merror("Error in keyword DISTRIBUTIONS of "+getName()+": "+error_msg);
     165             :   }
     166             : 
     167          12 :   for(unsigned int i=0; i<distribution_pntrs_.size(); i++) {
     168           8 :     if(distribution_pntrs_[i]->isDynamic()) {
     169             :       setDynamic();
     170             :     }
     171           8 :     if(distribution_pntrs_[i]->fesGridNeeded()) {
     172             :       setFesGridNeeded();
     173             :     }
     174          16 :     if(distribution_pntrs_[i]->biasGridNeeded()) {
     175             :       setBiasGridNeeded();
     176             :     }
     177             :   }
     178             : 
     179           4 :   ndist_ = distribution_pntrs_.size();
     180           4 :   grid_pntrs_.assign(ndist_,NULL);
     181           4 :   if(ndist_==0) {
     182           0 :     plumed_merror(getName()+ ": no distributions are given.");
     183             :   }
     184           4 :   if(ndist_==1) {
     185           0 :     plumed_merror(getName()+ ": giving only one distribution does not make sense.");
     186             :   }
     187             :   //
     188           4 :   checkRead();
     189           4 : }
     190             : 
     191             : 
     192           0 : double TD_ProductCombination::getValue(const std::vector<double>& argument) const {
     193           0 :   plumed_merror("getValue not implemented for TD_ProductCombination");
     194             :   return 0.0;
     195             : }
     196             : 
     197             : 
     198           4 : void TD_ProductCombination::setupAdditionalGrids(const std::vector<Value*>& arguments, const std::vector<std::string>& min, const std::vector<std::string>& max, const std::vector<unsigned int>& nbins) {
     199          12 :   for(unsigned int i=0; i<ndist_; i++) {
     200           8 :     distribution_pntrs_[i]->setupGrids(arguments,min,max,nbins);
     201           8 :     if(distribution_pntrs_[i]->getDimension()!=this->getDimension()) {
     202           0 :       plumed_merror(getName() + ": all target distribution must have the same dimension");
     203             :     }
     204           8 :     grid_pntrs_[i]=distribution_pntrs_[i]->getTargetDistGridPntr();
     205             :   }
     206           4 : }
     207             : 
     208             : 
     209          14 : void TD_ProductCombination::updateGrid() {
     210          42 :   for(unsigned int i=0; i<ndist_; i++) {
     211          28 :     distribution_pntrs_[i]->updateTargetDist();
     212             :   }
     213          28 :   std::vector<double> integration_weights = GridIntegrationWeights::getIntegrationWeights(getTargetDistGridPntr());
     214             :   double norm = 0.0;
     215       11717 :   for(Grid::index_t l=0; l<targetDistGrid().getSize(); l++) {
     216             :     double value = 1.0;
     217       35109 :     for(unsigned int i=0; i<ndist_; i++) {
     218       23406 :       value *= grid_pntrs_[i]->getValue(l);
     219             :     }
     220       11703 :     if(value<0.0 && !isTargetDistGridShiftedToZero()) {
     221           0 :       plumed_merror(getName()+": The target distribution function gives negative values. You should change the definition of the target distribution to avoid this. You can also use the SHIFT_TO_ZERO keyword to avoid this problem.");
     222             :     }
     223       11703 :     norm += integration_weights[l]*value;
     224       11703 :     targetDistGrid().setValue(l,value);
     225       11703 :     logTargetDistGrid().setValue(l,-std::log(value));
     226             :   }
     227             : 
     228          14 :   if(norm>0.0) {
     229          14 :     targetDistGrid().scaleAllValuesAndDerivatives(1.0/norm);
     230           0 :   } else if(!isTargetDistGridShiftedToZero()) {
     231           0 :     plumed_merror(getName()+": The target distribution function cannot be normalized properly. You should change the definition of the target distribution to avoid this. You can also use the SHIFT_TO_ZERO keyword to avoid this problem.");
     232             :   }
     233          14 :   logTargetDistGrid().setMinToZero();
     234          14 : }
     235             : 
     236             : 
     237           1 : void TD_ProductCombination::linkVesBias(VesBias* vesbias_pntr_in) {
     238           1 :   TargetDistribution::linkVesBias(vesbias_pntr_in);
     239           3 :   for(unsigned int i=0; i<ndist_; i++) {
     240           2 :     distribution_pntrs_[i]->linkVesBias(vesbias_pntr_in);
     241             :   }
     242           1 : }
     243             : 
     244             : 
     245           0 : void TD_ProductCombination::linkAction(Action* action_pntr_in) {
     246           0 :   TargetDistribution::linkAction(action_pntr_in);
     247           0 :   for(unsigned int i=0; i<ndist_; i++) {
     248           0 :     distribution_pntrs_[i]->linkAction(action_pntr_in);
     249             :   }
     250           0 : }
     251             : 
     252             : 
     253           0 : void TD_ProductCombination::linkBiasGrid(Grid* bias_grid_pntr_in) {
     254           0 :   TargetDistribution::linkBiasGrid(bias_grid_pntr_in);
     255           0 :   for(unsigned int i=0; i<ndist_; i++) {
     256           0 :     distribution_pntrs_[i]->linkBiasGrid(bias_grid_pntr_in);
     257             :   }
     258           0 : }
     259             : 
     260             : 
     261           0 : void TD_ProductCombination::linkBiasWithoutCutoffGrid(Grid* bias_withoutcutoff_grid_pntr_in) {
     262           0 :   TargetDistribution::linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     263           0 :   for(unsigned int i=0; i<ndist_; i++) {
     264           0 :     distribution_pntrs_[i]->linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     265             :   }
     266           0 : }
     267             : 
     268             : 
     269           1 : void TD_ProductCombination::linkFesGrid(Grid* fes_grid_pntr_in) {
     270           1 :   TargetDistribution::linkFesGrid(fes_grid_pntr_in);
     271           3 :   for(unsigned int i=0; i<ndist_; i++) {
     272           2 :     distribution_pntrs_[i]->linkFesGrid(fes_grid_pntr_in);
     273             :   }
     274           1 : }
     275             : 
     276             : 
     277             : }
     278             : }