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             : 
      25             : //+PLUMEDOC MCOLVAR MATRIX_VECTOR_PRODUCT
      26             : /*
      27             : Calculate the product of the matrix and the vector
      28             : 
      29             : \par Examples
      30             : 
      31             : */
      32             : //+ENDPLUMEDOC
      33             : 
      34             : namespace PLMD {
      35             : namespace matrixtools {
      36             : 
      37             : class MatrixTimesVector : public ActionWithMatrix {
      38             : private:
      39             :   bool sumrows;
      40             :   unsigned nderivatives;
      41             :   std::vector<bool> stored_arg;
      42             : public:
      43             :   static void registerKeywords( Keywords& keys );
      44             :   explicit MatrixTimesVector(const ActionOptions&);
      45             :   std::string getOutputComponentDescription( const std::string& cname, const Keywords& keys ) const override ;
      46           0 :   unsigned getNumberOfColumns() const override { plumed_error(); }
      47             :   unsigned getNumberOfDerivatives();
      48             :   void prepare() override ;
      49        2151 :   bool isInSubChain( unsigned& nder ) override { nder = arg_deriv_starts[0]; return true; }
      50             :   void setupForTask( const unsigned& task_index, std::vector<unsigned>& indices, MultiValue& myvals ) const ;
      51             :   void performTask( const std::string& controller, const unsigned& index1, const unsigned& index2, MultiValue& myvals ) const override;
      52             :   void runEndOfRowJobs( const unsigned& ind, const std::vector<unsigned> & indices, MultiValue& myvals ) const override ;
      53             :   void updateAdditionalIndices( const unsigned& ostrn, MultiValue& myvals ) const override ;
      54             : };
      55             : 
      56             : PLUMED_REGISTER_ACTION(MatrixTimesVector,"MATRIX_VECTOR_PRODUCT")
      57             : 
      58         629 : void MatrixTimesVector::registerKeywords( Keywords& keys ) {
      59         629 :   ActionWithMatrix::registerKeywords(keys); keys.use("ARG");
      60         629 :   keys.setValueDescription("the vector that is obtained by taking the product between the matrix and the vector that were input");
      61         629 :   ActionWithValue::useCustomisableComponents(keys);
      62         629 : }
      63             : 
      64           6 : std::string MatrixTimesVector::getOutputComponentDescription( const std::string& cname, const Keywords& keys ) const {
      65           6 :   if( getPntrToArgument(1)->getRank()==1 ) {
      66           0 :     for(unsigned i=1; i<getNumberOfArguments(); ++i) {
      67           0 :       if( getPntrToArgument(i)->getName().find(cname)!=std::string::npos ) {
      68           0 :         return "the product of the matrix " + getPntrToArgument(0)->getName() + " and the vector " + getPntrToArgument(i)->getName();
      69             :       }
      70             :     }
      71             :   }
      72          21 :   for(unsigned i=0; i<getNumberOfArguments()-1; ++i) {
      73          21 :     if( getPntrToArgument(i)->getName().find(cname)!=std::string::npos ) {
      74          12 :       return "the product of the matrix " + getPntrToArgument(i)->getName() + " and the vector " + getPntrToArgument(getNumberOfArguments()-1)->getName();
      75             :     }
      76             :   }
      77           0 :   plumed_merror( "could not understand request for component " + cname ); return "";
      78             : }
      79             : 
      80         352 : MatrixTimesVector::MatrixTimesVector(const ActionOptions&ao):
      81             :   Action(ao),
      82             :   ActionWithMatrix(ao),
      83         352 :   sumrows(false)
      84             : {
      85         352 :   if( getNumberOfArguments()<2 ) error("Not enough arguments specified");
      86             :   unsigned nvectors=0, nmatrices=0;
      87        1875 :   for(unsigned i=0; i<getNumberOfArguments(); ++i) {
      88        1523 :     if( getPntrToArgument(i)->hasDerivatives() ) error("arguments should be vectors or matrices");
      89        1523 :     if( getPntrToArgument(i)->getRank()<=1 ) nvectors++;
      90        1523 :     if( getPntrToArgument(i)->getRank()==2 ) nmatrices++;
      91             :   }
      92             : 
      93         352 :   std::vector<unsigned> shape(1); shape[0]=getPntrToArgument(0)->getShape()[0];
      94         352 :   if( nvectors==1 ) {
      95         343 :     unsigned n = getNumberOfArguments()-1;
      96        1320 :     for(unsigned i=0; i<n; ++i) {
      97         977 :       if( getPntrToArgument(i)->getRank()!=2 || getPntrToArgument(i)->hasDerivatives() ) error("all arguments other than last argument should be matrices");
      98         977 :       if( getPntrToArgument(n)->getRank()==0 ) {
      99           1 :         if( getPntrToArgument(i)->getShape()[1]!=1 ) error("number of columns in input matrix does not equal number of elements in vector");
     100         976 :       } else if( getPntrToArgument(i)->getShape()[1]!=getPntrToArgument(n)->getShape()[0] ) error("number of columns in input matrix does not equal number of elements in vector");
     101             :     }
     102         343 :     if( getPntrToArgument(n)->getRank()>0 ) {
     103         342 :       if( getPntrToArgument(n)->getRank()!=1 || getPntrToArgument(n)->hasDerivatives() ) error("last argument to this action should be a vector");
     104             :     }
     105         343 :     getPntrToArgument(n)->buildDataStore();
     106             : 
     107         343 :     ActionWithVector* av=dynamic_cast<ActionWithVector*>( getPntrToArgument(0)->getPntrToAction() );
     108         343 :     if( av ) done_in_chain=canBeAfterInChain( av );
     109             : 
     110         343 :     if( getNumberOfArguments()==2 ) {
     111         301 :       addValue( shape ); setNotPeriodic();
     112             :     } else {
     113         718 :       for(unsigned i=0; i<getNumberOfArguments()-1; ++i) {
     114         676 :         std::string name = getPntrToArgument(i)->getName();
     115        1352 :         if( name.find_first_of(".")!=std::string::npos ) { std::size_t dot=name.find_first_of("."); name = name.substr(dot+1); }
     116         676 :         addComponent( name, shape ); componentIsNotPeriodic( name );
     117             :       }
     118             :     }
     119         343 :     if( (getPntrToArgument(n)->getPntrToAction())->getName()=="CONSTANT" ) {
     120         306 :       sumrows=true;
     121         306 :       if( getPntrToArgument(n)->getRank()==0 ) {
     122           1 :         if( fabs( getPntrToArgument(n)->get() - 1.0 )>epsilon ) sumrows = false;
     123             :       } else {
     124      180438 :         for(unsigned i=0; i<getPntrToArgument(n)->getShape()[0]; ++i) {
     125      180141 :           if( fabs( getPntrToArgument(n)->get(i) - 1.0 )>epsilon ) { sumrows=false; break; }
     126             :         }
     127             :       }
     128             :     }
     129           9 :   } else if( nmatrices==1 ) {
     130           9 :     if( getPntrToArgument(0)->getRank()!=2 || getPntrToArgument(0)->hasDerivatives() ) error("first argument to this action should be a matrix");
     131         203 :     for(unsigned i=1; i<getNumberOfArguments(); ++i) {
     132         194 :       if( getPntrToArgument(i)->getRank()>1 || getPntrToArgument(i)->hasDerivatives() ) error("all arguments other than first argument should be vectors");
     133         194 :       if( getPntrToArgument(i)->getRank()==0 ) {
     134           0 :         if( getPntrToArgument(0)->getShape()[1]!=1 ) error("number of columns in input matrix does not equal number of elements in vector");
     135         194 :       } else if( getPntrToArgument(0)->getShape()[1]!=getPntrToArgument(i)->getShape()[0] ) error("number of columns in input matrix does not equal number of elements in vector");
     136         194 :       getPntrToArgument(i)->buildDataStore();
     137             :     }
     138             : 
     139           9 :     ActionWithVector* av=dynamic_cast<ActionWithVector*>( getPntrToArgument(0)->getPntrToAction() );
     140           9 :     if( av ) done_in_chain=canBeAfterInChain( av );
     141             : 
     142         203 :     for(unsigned i=1; i<getNumberOfArguments(); ++i) {
     143         194 :       std::string name = getPntrToArgument(i)->getName();
     144         194 :       if( name.find_first_of(".")!=std::string::npos ) { std::size_t dot=name.find_first_of("."); name = name.substr(dot+1); }
     145         194 :       addComponent( name, shape ); componentIsNotPeriodic( name );
     146             :     }
     147           0 :   } else error("You should either have one vector or one matrix in input");
     148             : 
     149         352 :   nderivatives = buildArgumentStore(0);
     150         352 :   std::string headstr=getFirstActionInChain()->getLabel(); stored_arg.resize( getNumberOfArguments() );
     151        1875 :   for(unsigned i=0; i<getNumberOfArguments(); ++i) stored_arg[i] = getPntrToArgument(i)->ignoreStoredValue( headstr );
     152         352 : }
     153             : 
     154       31643 : unsigned MatrixTimesVector::getNumberOfDerivatives() {
     155       31643 :   return nderivatives;
     156             : }
     157             : 
     158       13575 : void MatrixTimesVector::prepare() {
     159       13575 :   ActionWithVector::prepare(); Value* myval = getPntrToComponent(0);
     160       13575 :   if( myval->getShape()[0]==getPntrToArgument(0)->getShape()[0] ) return;
     161          10 :   std::vector<unsigned> shape(1); shape[0] = getPntrToArgument(0)->getShape()[0]; myval->setShape(shape);
     162             : }
     163             : 
     164        6574 : void MatrixTimesVector::setupForTask( const unsigned& task_index, std::vector<unsigned>& indices, MultiValue& myvals ) const {
     165        6574 :   unsigned start_n = getPntrToArgument(0)->getShape()[0], size_v = getPntrToArgument(0)->getRowLength(task_index);
     166        6574 :   if( indices.size()!=size_v+1 ) indices.resize( size_v + 1 );
     167      842762 :   for(unsigned i=0; i<size_v; ++i) indices[i+1] = start_n + i;
     168             :   myvals.setSplitIndex( size_v + 1 );
     169        6574 : }
     170             : 
     171    23970940 : void MatrixTimesVector::performTask( const std::string& controller, const unsigned& index1, const unsigned& index2, MultiValue& myvals ) const {
     172    23970940 :   unsigned ind2 = index2; if( index2>=getPntrToArgument(0)->getShape()[0] ) ind2 = index2 - getPntrToArgument(0)->getShape()[0];
     173    23970940 :   if( sumrows ) {
     174    22303792 :     unsigned n=getNumberOfArguments()-1; double matval = 0;
     175    87441027 :     for(unsigned i=0; i<getNumberOfArguments()-1; ++i) {
     176    65137235 :       unsigned ostrn = getConstPntrToComponent(i)->getPositionInStream();
     177             :       Value* myarg = getPntrToArgument(i);
     178    65137235 :       if( !myarg->valueHasBeenSet() ) myvals.addValue( ostrn, myvals.get( myarg->getPositionInStream() ) );
     179       14718 :       else myvals.addValue( ostrn, myarg->get( index1*myarg->getNumberOfColumns() + ind2, false ) );
     180             :       // Now lets work out the derivatives
     181    65137235 :       if( doNotCalculateDerivatives() ) continue;
     182    32823346 :       addDerivativeOnMatrixArgument( stored_arg[i], i, i, index1, ind2, 1.0, myvals );
     183             :     }
     184     1667148 :   } else if( getPntrToArgument(1)->getRank()==1 ) {
     185     1667148 :     double matval = 0; Value* myarg = getPntrToArgument(0); unsigned vcol = ind2;
     186     1667148 :     if( !myarg->valueHasBeenSet() ) matval = myvals.get( myarg->getPositionInStream() );
     187             :     else {
     188      827038 :       matval = myarg->get( index1*myarg->getNumberOfColumns() + ind2, false );
     189      827038 :       vcol = getPntrToArgument(0)->getRowIndex( index1, ind2 );
     190             :     }
     191    18356786 :     for(unsigned i=0; i<getNumberOfArguments()-1; ++i) {
     192    16689638 :       unsigned ostrn = getConstPntrToComponent(i)->getPositionInStream();
     193    16689638 :       double vecval=getArgumentElement( i+1, vcol, myvals );
     194             :       // And add this part of the product
     195    16689638 :       myvals.addValue( ostrn, matval*vecval );
     196             :       // Now lets work out the derivatives
     197    16689638 :       if( doNotCalculateDerivatives() ) continue;
     198    15688768 :       addDerivativeOnMatrixArgument( stored_arg[0], i, 0, index1, ind2, vecval, myvals ); addDerivativeOnVectorArgument( stored_arg[i+1], i, i+1, vcol, matval, myvals );
     199             :     }
     200             :   } else {
     201           0 :     unsigned n=getNumberOfArguments()-1; double matval = 0; unsigned vcol = ind2;
     202           0 :     for(unsigned i=0; i<getNumberOfArguments()-1; ++i) {
     203           0 :       unsigned ostrn = getConstPntrToComponent(i)->getPositionInStream();
     204             :       Value* myarg = getPntrToArgument(i);
     205           0 :       if( !myarg->valueHasBeenSet() ) matval = myvals.get( myarg->getPositionInStream() );
     206             :       else {
     207           0 :         matval = myarg->get( index1*myarg->getNumberOfColumns() + ind2, false );
     208           0 :         vcol = getPntrToArgument(i)->getRowIndex( index1, ind2 );
     209             :       }
     210           0 :       double vecval=getArgumentElement( n, vcol, myvals );
     211             :       // And add this part of the product
     212           0 :       myvals.addValue( ostrn, matval*vecval );
     213             :       // Now lets work out the derivatives
     214           0 :       if( doNotCalculateDerivatives() ) continue;
     215           0 :       addDerivativeOnMatrixArgument( stored_arg[i], i, i, index1, ind2, vecval, myvals ); addDerivativeOnVectorArgument( stored_arg[n], i, n, vcol, matval, myvals );
     216             :     }
     217             :   }
     218    23970940 : }
     219             : 
     220      472445 : void MatrixTimesVector::runEndOfRowJobs( const unsigned& ind, const std::vector<unsigned> & indices, MultiValue& myvals ) const {
     221      472445 :   if( doNotCalculateDerivatives() || !actionInChain() ) return ;
     222             : 
     223      358714 :   if( getPntrToArgument(1)->getRank()==1 ) {
     224             :     unsigned istrn = getPntrToArgument(0)->getPositionInMatrixStash();
     225             :     std::vector<unsigned>& mat_indices( myvals.getMatrixRowDerivativeIndices( istrn ) );
     226     1010565 :     for(unsigned j=0; j<getNumberOfComponents(); ++j) {
     227      671975 :       unsigned ostrn = getConstPntrToComponent(j)->getPositionInStream();
     228    40971258 :       for(unsigned i=0; i<myvals.getNumberOfMatrixRowDerivatives(istrn); ++i) myvals.updateIndex( ostrn, mat_indices[i] );
     229             :     }
     230             :   } else {
     231      530036 :     for(unsigned j=0; j<getNumberOfComponents(); ++j) {
     232             :       unsigned istrn = getPntrToArgument(j)->getPositionInMatrixStash();
     233      509912 :       unsigned ostrn = getConstPntrToComponent(j)->getPositionInStream();
     234             :       std::vector<unsigned>& mat_indices( myvals.getMatrixRowDerivativeIndices( istrn ) );
     235    17456348 :       for(unsigned i=0; i<myvals.getNumberOfMatrixRowDerivatives(istrn); ++i) myvals.updateIndex( ostrn, mat_indices[i] );
     236             :     }
     237             :   }
     238             : }
     239             : 
     240      372677 : void MatrixTimesVector::updateAdditionalIndices( const unsigned& ostrn, MultiValue& myvals ) const {
     241      372677 :   unsigned n = getNumberOfArguments()-1; if( getPntrToArgument(1)->getRank()==1 ) n = 1;
     242      372677 :   unsigned nvals = getPntrToArgument(n)->getNumberOfValues();
     243  1387754027 :   for(unsigned i=0; i<nvals; ++i) myvals.updateIndex( ostrn, arg_deriv_starts[n] + i );
     244      372677 : }
     245             : 
     246             : }
     247             : }