Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 The plumed team
       3             :    (see the PEOPLE file at the root of the distribution for a list of names)
       4             : 
       5             :    See http://www.plumed.org for more information.
       6             : 
       7             :    This file is part of plumed, version 2.
       8             : 
       9             :    plumed 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             :    plumed 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 plumed.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #include "core/ActionWithMatrix.h"
      23             : #include "core/ActionRegister.h"
      24             : #include "tools/LeptonCall.h"
      25             : 
      26             : //+PLUMEDOC COLVAR OUTER_PRODUCT
      27             : /*
      28             : Calculate the outer product matrix of two vectors
      29             : 
      30             : \par Examples
      31             : 
      32             : */
      33             : //+ENDPLUMEDOC
      34             : 
      35             : namespace PLMD {
      36             : namespace matrixtools {
      37             : 
      38             : class OuterProduct : public ActionWithMatrix {
      39             : private:
      40             :   bool domin, domax, diagzero;
      41             :   LeptonCall function;
      42             :   unsigned nderivatives;
      43             :   bool stored_vector1, stored_vector2;
      44             : public:
      45             :   static void registerKeywords( Keywords& keys );
      46             :   explicit OuterProduct(const ActionOptions&);
      47             :   unsigned getNumberOfDerivatives();
      48             :   void prepare() override ;
      49        2298 :   unsigned getNumberOfColumns() const override {
      50        2298 :     return getConstPntrToComponent(0)->getShape()[1];
      51             :   }
      52             :   void setupForTask( const unsigned& task_index, std::vector<unsigned>& indices, MultiValue& myvals ) const ;
      53             :   void performTask( const std::string& controller, const unsigned& index1, const unsigned& index2, MultiValue& myvals ) const override;
      54             :   void runEndOfRowJobs( const unsigned& ival, const std::vector<unsigned> & indices, MultiValue& myvals ) const override ;
      55             : };
      56             : 
      57             : PLUMED_REGISTER_ACTION(OuterProduct,"OUTER_PRODUCT")
      58             : 
      59         137 : void OuterProduct::registerKeywords( Keywords& keys ) {
      60         137 :   ActionWithMatrix::registerKeywords(keys);
      61         137 :   keys.use("ARG");
      62         274 :   keys.add("compulsory","FUNC","x*y","the function of the input vectors that should be put in the elements of the outer product");
      63         274 :   keys.addFlag("ELEMENTS_ON_DIAGONAL_ARE_ZERO",false,"set all diagonal elements to zero");
      64         137 :   keys.setValueDescription("a matrix containing the outer product of the two input vectors that was obtained using the function that was input");
      65         137 : }
      66             : 
      67          77 : OuterProduct::OuterProduct(const ActionOptions&ao):
      68             :   Action(ao),
      69             :   ActionWithMatrix(ao),
      70          77 :   domin(false),
      71          77 :   domax(false) {
      72          77 :   if( getNumberOfArguments()!=2 ) {
      73           0 :     error("should be two arguments to this action, a matrix and a vector");
      74             :   }
      75          77 :   if( getPntrToArgument(0)->getRank()!=1 || getPntrToArgument(0)->hasDerivatives() ) {
      76           0 :     error("first argument to this action should be a vector");
      77             :   }
      78          77 :   if( getPntrToArgument(1)->getRank()!=1 || getPntrToArgument(1)->hasDerivatives() ) {
      79           0 :     error("first argument to this action should be a vector");
      80             :   }
      81             : 
      82             :   std::string func;
      83         154 :   parse("FUNC",func);
      84          77 :   if( func=="min") {
      85           0 :     domin=true;
      86           0 :     log.printf("  taking minimum of two input vectors \n");
      87          77 :   } else if( func=="max" ) {
      88           2 :     domax=true;
      89           2 :     log.printf("  taking maximum of two input vectors \n");
      90             :   } else {
      91          75 :     log.printf("  with function : %s \n", func.c_str() );
      92          75 :     std::vector<std::string> var(2);
      93             :     var[0]="x";
      94             :     var[1]="y";
      95          75 :     function.set( func, var, this );
      96          75 :   }
      97          77 :   parseFlag("ELEMENTS_ON_DIAGONAL_ARE_ZERO",diagzero);
      98          77 :   if( diagzero ) {
      99           2 :     log.printf("  setting diagonal elements equal to zero\n");
     100             :   }
     101             : 
     102          77 :   std::vector<unsigned> shape(2);
     103          77 :   shape[0]=getPntrToArgument(0)->getShape()[0];
     104          77 :   shape[1]=getPntrToArgument(1)->getShape()[0];
     105          77 :   addValue( shape );
     106          77 :   setNotPeriodic();
     107          77 :   nderivatives = buildArgumentStore(0);
     108          77 :   std::string headstr=getFirstActionInChain()->getLabel();
     109          77 :   stored_vector1 = getPntrToArgument(0)->ignoreStoredValue( headstr );
     110          77 :   stored_vector2 = getPntrToArgument(1)->ignoreStoredValue( headstr );
     111          77 :   if( getPntrToArgument(0)->isDerivativeZeroWhenValueIsZero() || getPntrToArgument(1)->isDerivativeZeroWhenValueIsZero() ) {
     112          15 :     getPntrToComponent(0)->setDerivativeIsZeroWhenValueIsZero();
     113             :   }
     114          77 : }
     115             : 
     116          96 : unsigned OuterProduct::getNumberOfDerivatives() {
     117          96 :   return nderivatives;
     118             : }
     119             : 
     120         158 : void OuterProduct::prepare() {
     121         158 :   ActionWithVector::prepare();
     122         158 :   Value* myval=getPntrToComponent(0);
     123         158 :   if( myval->getShape()[0]==getPntrToArgument(0)->getShape()[0] && myval->getShape()[1]==getPntrToArgument(1)->getShape()[0] ) {
     124         141 :     return;
     125             :   }
     126          17 :   std::vector<unsigned> shape(2);
     127          17 :   shape[0] = getPntrToArgument(0)->getShape()[0];
     128          17 :   shape[1] = getPntrToArgument(1)->getShape()[0];
     129          17 :   myval->setShape( shape );
     130             : }
     131             : 
     132       27151 : void OuterProduct::setupForTask( const unsigned& task_index, std::vector<unsigned>& indices, MultiValue& myvals ) const {
     133       27151 :   unsigned start_n = getPntrToArgument(0)->getShape()[0], size_v = getPntrToArgument(1)->getShape()[0];
     134       27151 :   if( diagzero ) {
     135         990 :     if( indices.size()!=size_v ) {
     136          20 :       indices.resize( size_v );
     137             :     }
     138             :     unsigned k=1;
     139       99000 :     for(unsigned i=0; i<size_v; ++i) {
     140       98010 :       if( task_index==i ) {
     141         990 :         continue ;
     142             :       }
     143       97020 :       indices[k] = size_v + i;
     144       97020 :       k++;
     145             :     }
     146             :     myvals.setSplitIndex( size_v );
     147             :   } else {
     148       26161 :     if( indices.size()!=size_v+1 ) {
     149         249 :       indices.resize( size_v+1 );
     150             :     }
     151     1690193 :     for(unsigned i=0; i<size_v; ++i) {
     152     1664032 :       indices[i+1] = start_n + i;
     153             :     }
     154             :     myvals.setSplitIndex( size_v + 1 );
     155             :   }
     156       27151 : }
     157             : 
     158     6874326 : void OuterProduct::performTask( const std::string& controller, const unsigned& index1, const unsigned& index2, MultiValue& myvals ) const {
     159     6874326 :   unsigned ostrn = getConstPntrToComponent(0)->getPositionInStream(), ind2=index2;
     160     6874326 :   if( index2>=getPntrToArgument(0)->getShape()[0] ) {
     161     1976448 :     ind2 = index2 - getPntrToArgument(0)->getShape()[0];
     162             :   }
     163     6874326 :   if( diagzero && index1==ind2 ) {
     164     6511300 :     return;
     165             :   }
     166             : 
     167             :   double fval;
     168     6874326 :   unsigned jarg = 0, kelem = index1;
     169     6874326 :   bool jstore=stored_vector1;
     170     6874326 :   std::vector<double> args(2);
     171     6874326 :   args[0] = getArgumentElement( 0, index1, myvals );
     172     6874326 :   args[1] = getArgumentElement( 1, ind2, myvals );
     173     6874326 :   if( domin ) {
     174           0 :     fval=args[0];
     175           0 :     if( args[1]<args[0] ) {
     176             :       fval=args[1];
     177           0 :       jarg=1;
     178           0 :       kelem=ind2;
     179           0 :       jstore=stored_vector2;
     180             :     }
     181     6874326 :   } else if( domax ) {
     182      315192 :     fval=args[0];
     183      315192 :     if( args[1]>args[0] ) {
     184             :       fval=args[1];
     185        2055 :       jarg=1;
     186        2055 :       kelem=ind2;
     187        2055 :       jstore=stored_vector2;
     188             :     }
     189             :   } else {
     190     6559134 :     fval=function.evaluate( args );
     191             :   }
     192             : 
     193     6874326 :   myvals.addValue( ostrn, fval );
     194     6874326 :   if( doNotCalculateDerivatives() ) {
     195             :     return ;
     196             :   }
     197             : 
     198      366326 :   if( domin || domax ) {
     199           0 :     addDerivativeOnVectorArgument( jstore, 0, jarg, kelem, 1.0, myvals );
     200             :   } else {
     201      366326 :     addDerivativeOnVectorArgument( stored_vector1, 0, 0, index1, function.evaluateDeriv( 0, args ), myvals );
     202      366326 :     addDerivativeOnVectorArgument( stored_vector2, 0, 1, ind2, function.evaluateDeriv( 1, args ), myvals );
     203             :   }
     204      366326 :   if( doNotCalculateDerivatives() || !matrixChainContinues() ) {
     205             :     return ;
     206             :   }
     207      363026 :   unsigned nmat = getConstPntrToComponent(0)->getPositionInMatrixStash(), nmat_ind = myvals.getNumberOfMatrixRowDerivatives( nmat );
     208      363026 :   myvals.getMatrixRowDerivativeIndices( nmat )[nmat_ind] = arg_deriv_starts[1] + ind2;
     209      363026 :   myvals.setNumberOfMatrixRowDerivatives( nmat, nmat_ind+1 );
     210             : }
     211             : 
     212       39963 : void OuterProduct::runEndOfRowJobs( const unsigned& ival, const std::vector<unsigned> & indices, MultiValue& myvals ) const {
     213       39963 :   if( doNotCalculateDerivatives() || !matrixChainContinues() ) {
     214             :     return ;
     215             :   }
     216       11402 :   unsigned nmat = getConstPntrToComponent(0)->getPositionInMatrixStash(), nmat_ind = myvals.getNumberOfMatrixRowDerivatives( nmat );
     217       11402 :   myvals.getMatrixRowDerivativeIndices( nmat )[nmat_ind] = ival;
     218       11402 :   myvals.setNumberOfMatrixRowDerivatives( nmat, nmat_ind+1 );
     219             : }
     220             : 
     221             : }
     222             : }