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 Grid;
      38             : class Action;
      39             : 
      40             : namespace ves {
      41             : 
      42             : //+PLUMEDOC VES_TARGETDIST TD_PRODUCT_COMBINATION
      43             : /*
      44             : Target distribution given by product combination of distributions (static or dynamic).
      45             : 
      46             : Employ a target distribution that is a product combination of the other
      47             : distributions, defined as
      48             : \f[
      49             : p(\mathbf{s}) =
      50             : \frac{\prod_{i} p_{i}(\mathbf{s})}
      51             : {\int d \mathbf{s} \prod_{i} p_{i}(\mathbf{s})}
      52             : \f]
      53             : where the distributions \f$p_{i}(\mathbf{s})\f$ are in full dimensional space
      54             : of the arguments used.
      55             : 
      56             : Note the difference between this target distribution and the one defined in
      57             : \ref TD_PRODUCT_DISTRIBUTION. Here we have a non-separable distribution given
      58             : as a product of distribution \f$p_{i}(\mathbf{s})\f$ which are in full dimensional
      59             : space of the arguments used.
      60             : 
      61             : The labels of the distributions \f$p_{i}(\mathbf{s})\f$ to be used in the
      62             : product combination are given in the DISTRIBUTIONS keyword.
      63             : 
      64             : The target distribution resulting from the product combination will be
      65             : automatically normalized. Therefore, the product combination needs to
      66             : be a proper distribution that is non-negative and that can be normalized. The
      67             : code will perform checks to make sure that this is indeed the case.
      68             : 
      69             : The product combination will be a dynamic target distribution if one or more
      70             : of the distributions used is a dynamic distribution. Otherwise it will be a
      71             : static distribution.
      72             : 
      73             : \par Examples
      74             : 
      75             : In the following example the overall interval on which the
      76             : target distribution is defined is from 0.23 to 0.8.
      77             : We employ a product combination of a well-tempered
      78             : distribution and a uniform distribution that decays to
      79             : zero at 0.6. This results in a target distribution that
      80             : is well-tempered from 0.23 to 0.6 and then decays to zero.
      81             : In other words, we cut off the tail of the well-tempered
      82             : distribution at 0.6
      83             : \plumedfile
      84             : td_welltemp: TD_WELLTEMPERED BIASFACTOR=5
      85             : td_uniform: TD_UNIFORM MINIMA=0.23 MAXIMA=0.6 SIGMA_MAXIMA=0.05
      86             : td_combination: TD_PRODUCT_COMBINATION DISTRIBUTIONS=td_uniform,td_welltemp
      87             : \endplumedfile
      88             : 
      89             : 
      90             : In the following example the overall interval on which the
      91             : target distribution is defined is from -4 to 4.
      92             : We employ a product of a Gaussian distribution with two centers
      93             : and distribution that is uniform on the interval -3 to 3 and
      94             : then smoothly decays to zero outside that interval.
      95             : The overall effect will then be to cut off the tails of the
      96             : Gaussian distribution
      97             : \plumedfile
      98             : TD_GAUSSIAN ...
      99             :  CENTER1=-2.9 SIGMA1=1.0
     100             :  CENTER2=+2.9 SIGMA2=0.4
     101             :  LABEL=td_gauss
     102             : ... TD_GAUSSIAN
     103             : 
     104             : TD_UNIFORM ...
     105             :  MINIMA=-3.0 SIGMA_MINIMA=0.20
     106             :  MAXIMA=+3.0 SIGMA_MAXIMA=0.15
     107             :  LABEL=td_uni
     108             : ... TD_UNIFORM
     109             : 
     110             : td_pc: TD_PRODUCT_COMBINATION DISTRIBUTIONS=td_gauss,td_uni
     111             : \endplumedfile
     112             : 
     113             : */
     114             : //+ENDPLUMEDOC
     115             : 
     116             : class VesBias;
     117             : 
     118             : class TD_ProductCombination: public TargetDistribution {
     119             : private:
     120             :   std::vector<TargetDistribution*> distribution_pntrs_;
     121             :   std::vector<Grid*> grid_pntrs_;
     122             :   unsigned int ndist_;
     123             :   void setupAdditionalGrids(const std::vector<Value*>&, const std::vector<std::string>&, const std::vector<std::string>&, const std::vector<unsigned int>&) override;
     124             : public:
     125             :   static void registerKeywords(Keywords&);
     126             :   explicit TD_ProductCombination(const ActionOptions& ao);
     127             :   void updateGrid() override;
     128             :   double getValue(const std::vector<double>&) const override;
     129             :   //
     130             :   void linkVesBias(VesBias*) override;
     131             :   void linkAction(Action*) override;
     132             :   //
     133             :   void linkBiasGrid(Grid*) override;
     134             :   void linkBiasWithoutCutoffGrid(Grid*) override;
     135             :   void linkFesGrid(Grid*) override;
     136             :   //
     137             : };
     138             : 
     139             : 
     140       10423 : PLUMED_REGISTER_ACTION(TD_ProductCombination,"TD_PRODUCT_COMBINATION")
     141             : 
     142             : 
     143           5 : void TD_ProductCombination::registerKeywords(Keywords& keys) {
     144           5 :   TargetDistribution::registerKeywords(keys);
     145          10 :   keys.add("compulsory","DISTRIBUTIONS","The labels of the target distribution actions to be used in the product combination.");
     146           5 :   keys.use("WELLTEMPERED_FACTOR");
     147           5 :   keys.use("SHIFT_TO_ZERO");
     148           5 : }
     149             : 
     150             : 
     151           4 : TD_ProductCombination::TD_ProductCombination(const ActionOptions& ao):
     152             :   PLUMED_VES_TARGETDISTRIBUTION_INIT(ao),
     153           8 :   distribution_pntrs_(0),
     154           4 :   grid_pntrs_(0),
     155           8 :   ndist_(0)
     156             : {
     157             :   std::vector<std::string> targetdist_labels;
     158           4 :   parseVector("DISTRIBUTIONS",targetdist_labels);
     159             : 
     160           4 :   std::string error_msg = "";
     161           8 :   distribution_pntrs_ = VesTools::getPointersFromLabels<TargetDistribution*>(targetdist_labels,plumed.getActionSet(),error_msg);
     162           4 :   if(error_msg.size()>0) {plumed_merror("Error in keyword DISTRIBUTIONS of "+getName()+": "+error_msg);}
     163             : 
     164          12 :   for(unsigned int i=0; i<distribution_pntrs_.size(); i++) {
     165           8 :     if(distribution_pntrs_[i]->isDynamic()) {setDynamic();}
     166           8 :     if(distribution_pntrs_[i]->fesGridNeeded()) {setFesGridNeeded();}
     167           8 :     if(distribution_pntrs_[i]->biasGridNeeded()) {setBiasGridNeeded();}
     168             :   }
     169             : 
     170           4 :   ndist_ = distribution_pntrs_.size();
     171           4 :   grid_pntrs_.assign(ndist_,NULL);
     172           4 :   if(ndist_==0) {plumed_merror(getName()+ ": no distributions are given.");}
     173           4 :   if(ndist_==1) {plumed_merror(getName()+ ": giving only one distribution does not make sense.");}
     174             :   //
     175           4 :   checkRead();
     176           4 : }
     177             : 
     178             : 
     179           0 : double TD_ProductCombination::getValue(const std::vector<double>& argument) const {
     180           0 :   plumed_merror("getValue not implemented for TD_ProductCombination");
     181             :   return 0.0;
     182             : }
     183             : 
     184             : 
     185           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) {
     186          12 :   for(unsigned int i=0; i<ndist_; i++) {
     187           8 :     distribution_pntrs_[i]->setupGrids(arguments,min,max,nbins);
     188           8 :     if(distribution_pntrs_[i]->getDimension()!=this->getDimension()) {
     189           0 :       plumed_merror(getName() + ": all target distribution must have the same dimension");
     190             :     }
     191           8 :     grid_pntrs_[i]=distribution_pntrs_[i]->getTargetDistGridPntr();
     192             :   }
     193           4 : }
     194             : 
     195             : 
     196          14 : void TD_ProductCombination::updateGrid() {
     197          42 :   for(unsigned int i=0; i<ndist_; i++) {
     198          28 :     distribution_pntrs_[i]->updateTargetDist();
     199             :   }
     200          28 :   std::vector<double> integration_weights = GridIntegrationWeights::getIntegrationWeights(getTargetDistGridPntr());
     201             :   double norm = 0.0;
     202       11717 :   for(Grid::index_t l=0; l<targetDistGrid().getSize(); l++) {
     203             :     double value = 1.0;
     204       35109 :     for(unsigned int i=0; i<ndist_; i++) {
     205       23406 :       value *= grid_pntrs_[i]->getValue(l);
     206             :     }
     207       11703 :     if(value<0.0 && !isTargetDistGridShiftedToZero()) {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.");}
     208       11703 :     norm += integration_weights[l]*value;
     209       11703 :     targetDistGrid().setValue(l,value);
     210       11703 :     logTargetDistGrid().setValue(l,-std::log(value));
     211             :   }
     212             : 
     213          14 :   if(norm>0.0) {
     214          14 :     targetDistGrid().scaleAllValuesAndDerivatives(1.0/norm);
     215             :   }
     216           0 :   else if(!isTargetDistGridShiftedToZero()) {
     217           0 :     plumed_merror(getName()+": The target distribution function cannot be normalized proberly. 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.");
     218             :   }
     219          14 :   logTargetDistGrid().setMinToZero();
     220          14 : }
     221             : 
     222             : 
     223           1 : void TD_ProductCombination::linkVesBias(VesBias* vesbias_pntr_in) {
     224           1 :   TargetDistribution::linkVesBias(vesbias_pntr_in);
     225           3 :   for(unsigned int i=0; i<ndist_; i++) {
     226           2 :     distribution_pntrs_[i]->linkVesBias(vesbias_pntr_in);
     227             :   }
     228           1 : }
     229             : 
     230             : 
     231           0 : void TD_ProductCombination::linkAction(Action* action_pntr_in) {
     232           0 :   TargetDistribution::linkAction(action_pntr_in);
     233           0 :   for(unsigned int i=0; i<ndist_; i++) {
     234           0 :     distribution_pntrs_[i]->linkAction(action_pntr_in);
     235             :   }
     236           0 : }
     237             : 
     238             : 
     239           0 : void TD_ProductCombination::linkBiasGrid(Grid* bias_grid_pntr_in) {
     240           0 :   TargetDistribution::linkBiasGrid(bias_grid_pntr_in);
     241           0 :   for(unsigned int i=0; i<ndist_; i++) {
     242           0 :     distribution_pntrs_[i]->linkBiasGrid(bias_grid_pntr_in);
     243             :   }
     244           0 : }
     245             : 
     246             : 
     247           0 : void TD_ProductCombination::linkBiasWithoutCutoffGrid(Grid* bias_withoutcutoff_grid_pntr_in) {
     248           0 :   TargetDistribution::linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     249           0 :   for(unsigned int i=0; i<ndist_; i++) {
     250           0 :     distribution_pntrs_[i]->linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     251             :   }
     252           0 : }
     253             : 
     254             : 
     255           1 : void TD_ProductCombination::linkFesGrid(Grid* fes_grid_pntr_in) {
     256           1 :   TargetDistribution::linkFesGrid(fes_grid_pntr_in);
     257           3 :   for(unsigned int i=0; i<ndist_; i++) {
     258           2 :     distribution_pntrs_[i]->linkFesGrid(fes_grid_pntr_in);
     259             :   }
     260           1 : }
     261             : 
     262             : 
     263             : }
     264             : }