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             : 
      49             : $$
      50             : p(\mathbf{s}) =
      51             : \frac{\prod_{i} p_{i}(\mathbf{s})}
      52             : {\int d \mathbf{s} \prod_{i} p_{i}(\mathbf{s})}
      53             : $$
      54             : 
      55             : where the distributions $p_{i}(\mathbf{s})$ are in full dimensional space
      56             : of the arguments used.
      57             : 
      58             : Note the difference between this target distribution and the one defined in
      59             : [TD_PRODUCT_DISTRIBUTION](TD_PRODUCT_DISTRIBUTION.md). Here we have a non-separable distribution given
      60             : as a product of distribution $p_{i}(\mathbf{s})$ which are in full dimensional
      61             : space of the arguments used.
      62             : 
      63             : The labels of the distributions $p_{i}(\mathbf{s})$ to be used in the
      64             : product combination are given in the DISTRIBUTIONS keyword.
      65             : 
      66             : The target distribution resulting from the product combination will be
      67             : automatically normalized. Therefore, the product combination needs to
      68             : be a proper distribution that is non-negative and that can be normalized. The
      69             : code will perform checks to make sure that this is indeed the case.
      70             : 
      71             : The product combination will be a dynamic target distribution if one or more
      72             : of the distributions used is a dynamic distribution. Otherwise it will be a
      73             : static distribution.
      74             : 
      75             : ## Examples
      76             : 
      77             : In the following example the overall interval on which the
      78             : target distribution is defined is from 0.23 to 0.8.
      79             : We employ a product combination of a well-tempered
      80             : distribution and a uniform distribution that decays to
      81             : zero at 0.6. This results in a target distribution that
      82             : is well-tempered from 0.23 to 0.6 and then decays to zero.
      83             : In other words, we cut off the tail of the well-tempered
      84             : distribution at 0.6
      85             : 
      86             : ```plumed
      87             : td_welltemp: TD_WELLTEMPERED BIASFACTOR=5
      88             : td_uniform: TD_UNIFORM MINIMA=0.23 MAXIMA=0.6 SIGMA_MAXIMA=0.05
      89             : td_combination: TD_PRODUCT_COMBINATION DISTRIBUTIONS=td_uniform,td_welltemp
      90             : ```
      91             : 
      92             : In the following example the overall interval on which the
      93             : target distribution is defined is from -4 to 4.
      94             : We employ a product of a Gaussian distribution with two centers
      95             : and distribution that is uniform on the interval -3 to 3 and
      96             : then smoothly decays to zero outside that interval.
      97             : The overall effect will then be to cut off the tails of the
      98             : Gaussian distribution
      99             : 
     100             : ```plumed
     101             : TD_GAUSSIAN ...
     102             :  CENTER1=-2.9 SIGMA1=1.0
     103             :  CENTER2=+2.9 SIGMA2=0.4
     104             :  LABEL=td_gauss
     105             : ... TD_GAUSSIAN
     106             : 
     107             : TD_UNIFORM ...
     108             :  MINIMA=-3.0 SIGMA_MINIMA=0.20
     109             :  MAXIMA=+3.0 SIGMA_MAXIMA=0.15
     110             :  LABEL=td_uni
     111             : ... TD_UNIFORM
     112             : 
     113             : td_pc: TD_PRODUCT_COMBINATION DISTRIBUTIONS=td_gauss,td_uni
     114             : ```
     115             : 
     116             : */
     117             : //+ENDPLUMEDOC
     118             : 
     119             : class VesBias;
     120             : 
     121             : class TD_ProductCombination: public TargetDistribution {
     122             : private:
     123             :   std::vector<TargetDistribution*> distribution_pntrs_;
     124             :   std::vector<Grid*> grid_pntrs_;
     125             :   unsigned int ndist_;
     126             :   void setupAdditionalGrids(const std::vector<Value*>&, const std::vector<std::string>&, const std::vector<std::string>&, const std::vector<unsigned int>&) override;
     127             : public:
     128             :   static void registerKeywords(Keywords&);
     129             :   explicit TD_ProductCombination(const ActionOptions& ao);
     130             :   void updateGrid() override;
     131             :   double getValue(const std::vector<double>&) const override;
     132             :   //
     133             :   void linkVesBias(VesBias*) override;
     134             :   void linkAction(Action*) override;
     135             :   //
     136             :   void linkBiasGrid(Grid*) override;
     137             :   void linkBiasWithoutCutoffGrid(Grid*) override;
     138             :   void linkFesGrid(Grid*) override;
     139             :   //
     140             : };
     141             : 
     142             : 
     143             : PLUMED_REGISTER_ACTION(TD_ProductCombination,"TD_PRODUCT_COMBINATION")
     144             : 
     145             : 
     146           6 : void TD_ProductCombination::registerKeywords(Keywords& keys) {
     147           6 :   TargetDistribution::registerKeywords(keys);
     148           6 :   keys.add("compulsory","DISTRIBUTIONS","The labels of the target distribution actions to be used in the product combination.");
     149           6 :   keys.use("WELLTEMPERED_FACTOR");
     150           6 :   keys.use("SHIFT_TO_ZERO");
     151           6 : }
     152             : 
     153             : 
     154           4 : TD_ProductCombination::TD_ProductCombination(const ActionOptions& ao):
     155             :   PLUMED_VES_TARGETDISTRIBUTION_INIT(ao),
     156           8 :   distribution_pntrs_(0),
     157           4 :   grid_pntrs_(0),
     158           8 :   ndist_(0) {
     159             :   std::vector<std::string> targetdist_labels;
     160           4 :   parseVector("DISTRIBUTIONS",targetdist_labels);
     161             : 
     162           4 :   std::string error_msg = "";
     163           8 :   distribution_pntrs_ = VesTools::getPointersFromLabels<TargetDistribution*>(targetdist_labels,plumed.getActionSet(),error_msg);
     164           4 :   if(error_msg.size()>0) {
     165           0 :     plumed_merror("Error in keyword DISTRIBUTIONS of "+getName()+": "+error_msg);
     166             :   }
     167             : 
     168          12 :   for(unsigned int i=0; i<distribution_pntrs_.size(); i++) {
     169           8 :     if(distribution_pntrs_[i]->isDynamic()) {
     170             :       setDynamic();
     171             :     }
     172           8 :     if(distribution_pntrs_[i]->fesGridNeeded()) {
     173             :       setFesGridNeeded();
     174             :     }
     175           8 :     if(distribution_pntrs_[i]->biasGridNeeded()) {
     176             :       setBiasGridNeeded();
     177             :     }
     178             :   }
     179             : 
     180           4 :   ndist_ = distribution_pntrs_.size();
     181           4 :   grid_pntrs_.assign(ndist_,NULL);
     182           4 :   if(ndist_==0) {
     183           0 :     plumed_merror(getName()+ ": no distributions are given.");
     184             :   }
     185           4 :   if(ndist_==1) {
     186           0 :     plumed_merror(getName()+ ": giving only one distribution does not make sense.");
     187             :   }
     188             :   //
     189           4 :   checkRead();
     190           4 : }
     191             : 
     192             : 
     193           0 : double TD_ProductCombination::getValue(const std::vector<double>& argument) const {
     194           0 :   plumed_merror("getValue not implemented for TD_ProductCombination");
     195             :   return 0.0;
     196             : }
     197             : 
     198             : 
     199           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) {
     200          12 :   for(unsigned int i=0; i<ndist_; i++) {
     201           8 :     distribution_pntrs_[i]->setupGrids(arguments,min,max,nbins);
     202           8 :     if(distribution_pntrs_[i]->getDimension()!=this->getDimension()) {
     203           0 :       plumed_merror(getName() + ": all target distribution must have the same dimension");
     204             :     }
     205           8 :     grid_pntrs_[i]=distribution_pntrs_[i]->getTargetDistGridPntr();
     206             :   }
     207           4 : }
     208             : 
     209             : 
     210          14 : void TD_ProductCombination::updateGrid() {
     211          42 :   for(unsigned int i=0; i<ndist_; i++) {
     212          28 :     distribution_pntrs_[i]->updateTargetDist();
     213             :   }
     214          28 :   std::vector<double> integration_weights = GridIntegrationWeights::getIntegrationWeights(getTargetDistGridPntr());
     215             :   double norm = 0.0;
     216       11717 :   for(Grid::index_t l=0; l<targetDistGrid().getSize(); l++) {
     217             :     double value = 1.0;
     218       35109 :     for(unsigned int i=0; i<ndist_; i++) {
     219       23406 :       value *= grid_pntrs_[i]->getValue(l);
     220             :     }
     221       11703 :     if(value<0.0 && !isTargetDistGridShiftedToZero()) {
     222           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.");
     223             :     }
     224       11703 :     norm += integration_weights[l]*value;
     225       11703 :     targetDistGrid().setValue(l,value);
     226       11703 :     logTargetDistGrid().setValue(l,-std::log(value));
     227             :   }
     228             : 
     229          14 :   if(norm>0.0) {
     230          14 :     targetDistGrid().scaleAllValuesAndDerivatives(1.0/norm);
     231           0 :   } else if(!isTargetDistGridShiftedToZero()) {
     232           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.");
     233             :   }
     234          14 :   logTargetDistGrid().setMinToZero();
     235          14 : }
     236             : 
     237             : 
     238           1 : void TD_ProductCombination::linkVesBias(VesBias* vesbias_pntr_in) {
     239           1 :   TargetDistribution::linkVesBias(vesbias_pntr_in);
     240           3 :   for(unsigned int i=0; i<ndist_; i++) {
     241           2 :     distribution_pntrs_[i]->linkVesBias(vesbias_pntr_in);
     242             :   }
     243           1 : }
     244             : 
     245             : 
     246           0 : void TD_ProductCombination::linkAction(Action* action_pntr_in) {
     247           0 :   TargetDistribution::linkAction(action_pntr_in);
     248           0 :   for(unsigned int i=0; i<ndist_; i++) {
     249           0 :     distribution_pntrs_[i]->linkAction(action_pntr_in);
     250             :   }
     251           0 : }
     252             : 
     253             : 
     254           0 : void TD_ProductCombination::linkBiasGrid(Grid* bias_grid_pntr_in) {
     255           0 :   TargetDistribution::linkBiasGrid(bias_grid_pntr_in);
     256           0 :   for(unsigned int i=0; i<ndist_; i++) {
     257           0 :     distribution_pntrs_[i]->linkBiasGrid(bias_grid_pntr_in);
     258             :   }
     259           0 : }
     260             : 
     261             : 
     262           0 : void TD_ProductCombination::linkBiasWithoutCutoffGrid(Grid* bias_withoutcutoff_grid_pntr_in) {
     263           0 :   TargetDistribution::linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     264           0 :   for(unsigned int i=0; i<ndist_; i++) {
     265           0 :     distribution_pntrs_[i]->linkBiasWithoutCutoffGrid(bias_withoutcutoff_grid_pntr_in);
     266             :   }
     267           0 : }
     268             : 
     269             : 
     270           1 : void TD_ProductCombination::linkFesGrid(Grid* fes_grid_pntr_in) {
     271           1 :   TargetDistribution::linkFesGrid(fes_grid_pntr_in);
     272           3 :   for(unsigned int i=0; i<ndist_; i++) {
     273           2 :     distribution_pntrs_[i]->linkFesGrid(fes_grid_pntr_in);
     274             :   }
     275           1 : }
     276             : 
     277             : 
     278             : }
     279             : }