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 { return getConstPntrToComponent(0)->getShape()[1]; }
      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& ival, const std::vector<unsigned> & indices, MultiValue& myvals ) const override ;
      53             : };
      54             : 
      55             : PLUMED_REGISTER_ACTION(OuterProduct,"OUTER_PRODUCT")
      56             : 
      57         137 : void OuterProduct::registerKeywords( Keywords& keys ) {
      58         137 :   ActionWithMatrix::registerKeywords(keys); keys.use("ARG");
      59         274 :   keys.add("compulsory","FUNC","x*y","the function of the input vectors that should be put in the elements of the outer product");
      60         274 :   keys.addFlag("ELEMENTS_ON_DIAGONAL_ARE_ZERO",false,"set all diagonal elements to zero");
      61         137 :   keys.setValueDescription("a matrix containing the outer product of the two input vectors that was obtained using the function that was input");
      62         137 : }
      63             : 
      64          77 : OuterProduct::OuterProduct(const ActionOptions&ao):
      65             :   Action(ao),
      66             :   ActionWithMatrix(ao),
      67          77 :   domin(false),
      68          77 :   domax(false)
      69             : {
      70          77 :   if( getNumberOfArguments()!=2 ) error("should be two arguments to this action, a matrix and a vector");
      71          77 :   if( getPntrToArgument(0)->getRank()!=1 || getPntrToArgument(0)->hasDerivatives() ) error("first argument to this action should be a vector");
      72          77 :   if( getPntrToArgument(1)->getRank()!=1 || getPntrToArgument(1)->hasDerivatives() ) error("first argument to this action should be a vector");
      73             : 
      74         154 :   std::string func; parse("FUNC",func);
      75          77 :   if( func=="min") {
      76           0 :     domin=true;
      77           0 :     log.printf("  taking minimum of two input vectors \n");
      78          77 :   } else if( func=="max" ) {
      79           2 :     domax=true;
      80           2 :     log.printf("  taking maximum of two input vectors \n");
      81             :   } else {
      82          75 :     log.printf("  with function : %s \n", func.c_str() );
      83          75 :     std::vector<std::string> var(2); var[0]="x"; var[1]="y";
      84          75 :     function.set( func, var, this );
      85          75 :   }
      86          77 :   parseFlag("ELEMENTS_ON_DIAGONAL_ARE_ZERO",diagzero);
      87          77 :   if( diagzero ) log.printf("  setting diagonal elements equal to zero\n");
      88             : 
      89          77 :   std::vector<unsigned> shape(2); shape[0]=getPntrToArgument(0)->getShape()[0]; shape[1]=getPntrToArgument(1)->getShape()[0];
      90          77 :   addValue( shape ); setNotPeriodic(); nderivatives = buildArgumentStore(0);
      91          77 :   std::string headstr=getFirstActionInChain()->getLabel();
      92          77 :   stored_vector1 = getPntrToArgument(0)->ignoreStoredValue( headstr );
      93          77 :   stored_vector2 = getPntrToArgument(1)->ignoreStoredValue( headstr );
      94          77 :   if( getPntrToArgument(0)->isDerivativeZeroWhenValueIsZero() || getPntrToArgument(1)->isDerivativeZeroWhenValueIsZero() ) getPntrToComponent(0)->setDerivativeIsZeroWhenValueIsZero();
      95          77 : }
      96             : 
      97          96 : unsigned OuterProduct::getNumberOfDerivatives() {
      98          96 :   return nderivatives;
      99             : }
     100             : 
     101         158 : void OuterProduct::prepare() {
     102         158 :   ActionWithVector::prepare(); Value* myval=getPntrToComponent(0);
     103         158 :   if( myval->getShape()[0]==getPntrToArgument(0)->getShape()[0] && myval->getShape()[1]==getPntrToArgument(1)->getShape()[0] ) return;
     104          17 :   std::vector<unsigned> shape(2); shape[0] = getPntrToArgument(0)->getShape()[0]; shape[1] = getPntrToArgument(1)->getShape()[0];
     105          17 :   myval->setShape( shape );
     106             : }
     107             : 
     108       27151 : void OuterProduct::setupForTask( const unsigned& task_index, std::vector<unsigned>& indices, MultiValue& myvals ) const {
     109       27151 :   unsigned start_n = getPntrToArgument(0)->getShape()[0], size_v = getPntrToArgument(1)->getShape()[0];
     110       27151 :   if( diagzero ) {
     111         990 :     if( indices.size()!=size_v ) indices.resize( size_v );
     112             :     unsigned k=1;
     113       99000 :     for(unsigned i=0; i<size_v; ++i) {
     114       98010 :       if( task_index==i ) continue ;
     115       97020 :       indices[k] = size_v + i; k++;
     116             :     }
     117             :     myvals.setSplitIndex( size_v );
     118             :   } else {
     119       26161 :     if( indices.size()!=size_v+1 ) indices.resize( size_v+1 );
     120     1690193 :     for(unsigned i=0; i<size_v; ++i) indices[i+1] = start_n + i;
     121             :     myvals.setSplitIndex( size_v + 1 );
     122             :   }
     123       27151 : }
     124             : 
     125     6874326 : void OuterProduct::performTask( const std::string& controller, const unsigned& index1, const unsigned& index2, MultiValue& myvals ) const {
     126     6874326 :   unsigned ostrn = getConstPntrToComponent(0)->getPositionInStream(), ind2=index2;
     127     6874326 :   if( index2>=getPntrToArgument(0)->getShape()[0] ) ind2 = index2 - getPntrToArgument(0)->getShape()[0];
     128    13385626 :   if( diagzero && index1==ind2 ) return;
     129             : 
     130     6874326 :   double fval; unsigned jarg = 0, kelem = index1; bool jstore=stored_vector1;
     131     6874326 :   std::vector<double> args(2);
     132     6874326 :   args[0] = getArgumentElement( 0, index1, myvals );
     133     6874326 :   args[1] = getArgumentElement( 1, ind2, myvals );
     134     6874326 :   if( domin ) {
     135           0 :     fval=args[0]; if( args[1]<args[0] ) { fval=args[1]; jarg=1; kelem=ind2; jstore=stored_vector2; }
     136     6874326 :   } else if( domax ) {
     137      315192 :     fval=args[0]; if( args[1]>args[0] ) { fval=args[1]; jarg=1; kelem=ind2; jstore=stored_vector2; }
     138     6559134 :   } else { fval=function.evaluate( args ); }
     139             : 
     140     6874326 :   myvals.addValue( ostrn, fval );
     141     6874326 :   if( doNotCalculateDerivatives() ) return ;
     142             : 
     143      366326 :   if( domin || domax ) {
     144           0 :     addDerivativeOnVectorArgument( jstore, 0, jarg, kelem, 1.0, myvals );
     145             :   } else {
     146      366326 :     addDerivativeOnVectorArgument( stored_vector1, 0, 0, index1, function.evaluateDeriv( 0, args ), myvals );
     147      366326 :     addDerivativeOnVectorArgument( stored_vector2, 0, 1, ind2, function.evaluateDeriv( 1, args ), myvals );
     148             :   }
     149      366326 :   if( doNotCalculateDerivatives() || !matrixChainContinues() ) return ;
     150      363026 :   unsigned nmat = getConstPntrToComponent(0)->getPositionInMatrixStash(), nmat_ind = myvals.getNumberOfMatrixRowDerivatives( nmat );
     151      363026 :   myvals.getMatrixRowDerivativeIndices( nmat )[nmat_ind] = arg_deriv_starts[1] + ind2; myvals.setNumberOfMatrixRowDerivatives( nmat, nmat_ind+1 );
     152             : }
     153             : 
     154       39963 : void OuterProduct::runEndOfRowJobs( const unsigned& ival, const std::vector<unsigned> & indices, MultiValue& myvals ) const {
     155       39963 :   if( doNotCalculateDerivatives() || !matrixChainContinues() ) return ;
     156       11402 :   unsigned nmat = getConstPntrToComponent(0)->getPositionInMatrixStash(), nmat_ind = myvals.getNumberOfMatrixRowDerivatives( nmat );
     157       11402 :   myvals.getMatrixRowDerivativeIndices( nmat )[nmat_ind] = ival; myvals.setNumberOfMatrixRowDerivatives( nmat, nmat_ind+1 );
     158             : }
     159             : 
     160             : }
     161             : }