Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2014-2017 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 "MatrixOperationBase.h"
      23             : #include "core/ActionSetup.h"
      24             : #include "core/ActionRegister.h"
      25             : 
      26             : //+PLUMEDOC MCOLVAR INVERT_MATRIX
      27             : /*
      28             : Calculate the inverse of the input matrix
      29             : 
      30             : \par Examples
      31             : 
      32             : */
      33             : //+ENDPLUMEDOC
      34             : 
      35             : namespace PLMD {
      36             : namespace matrixtools {
      37             : 
      38             : class InvertMatrix : public MatrixOperationBase {
      39             : private:
      40             :   bool input_is_constant;
      41             :   Matrix<double> mymatrix;
      42             :   Matrix<double> inverse;
      43             : public:
      44             :   static void registerKeywords( Keywords& keys );
      45             : /// Constructor
      46             :   explicit InvertMatrix(const ActionOptions&);
      47             : ///
      48           6 :   unsigned getNumberOfDerivatives() override {
      49           6 :     return 0;
      50             :   }
      51             : /// Do the calculation
      52             :   void calculate() override;
      53             : ///
      54             :   void apply() override;
      55           0 :   double getForceOnMatrixElement( const unsigned& jrow, const unsigned& krow ) const override {
      56           0 :     plumed_error();
      57             :   }
      58             : };
      59             : 
      60             : PLUMED_REGISTER_ACTION(InvertMatrix,"INVERT_MATRIX")
      61             : 
      62          18 : void InvertMatrix::registerKeywords( Keywords& keys ) {
      63          18 :   MatrixOperationBase::registerKeywords( keys );
      64          18 :   keys.setValueDescription("the inverse of the input matrix");
      65          18 : }
      66             : 
      67           9 : InvertMatrix::InvertMatrix(const ActionOptions& ao):
      68             :   Action(ao),
      69             :   MatrixOperationBase(ao),
      70           9 :   input_is_constant(false) {
      71           9 :   if( getPntrToArgument(0)->getShape()[0]!=getPntrToArgument(0)->getShape()[1] ) {
      72           0 :     error("input matrix should be square");
      73             :   }
      74             : 
      75           9 :   ActionSetup* as = dynamic_cast<ActionSetup*>( getPntrToArgument(0)->getPntrToAction() );
      76           9 :   if(as) {
      77           0 :     input_is_constant=true;
      78             :   }
      79             : 
      80           9 :   std::vector<unsigned> shape(2);
      81           9 :   shape[0]=shape[1]=getPntrToArgument(0)->getShape()[0];
      82           9 :   addValue( shape );
      83           9 :   setNotPeriodic();
      84           9 :   getPntrToComponent(0)->buildDataStore();
      85           9 :   getPntrToComponent(0)->reshapeMatrixStore( shape[1] );
      86           9 :   mymatrix.resize( shape[0], shape[1] );
      87           9 :   inverse.resize( shape[0], shape[1] );
      88           9 : }
      89             : 
      90           9 : void InvertMatrix::calculate() {
      91             :   // Retrieve the matrix from input
      92           9 :   retrieveFullMatrix( mymatrix );
      93             :   // Now invert the matrix
      94           9 :   Invert( mymatrix, inverse );
      95             :   // And set the inverse
      96             :   unsigned k = 0;
      97           9 :   Value* myval=getPntrToComponent(0);
      98          30 :   for(unsigned i=0; i<mymatrix.nrows(); ++i) {
      99          78 :     for(unsigned j=0; j<mymatrix.ncols(); ++j) {
     100          57 :       myval->set( k, inverse(i,j) );
     101          57 :       k++;
     102             :     }
     103             :   }
     104             : 
     105           9 :   if( !doNotCalculateDerivatives() && !input_is_constant ) {
     106           0 :     error("derivatives of inverse matrix have not been implemented");
     107             :   }
     108           9 : }
     109             : 
     110           0 : void InvertMatrix::apply() {
     111           0 :   if( doNotCalculateDerivatives() || input_is_constant ) {
     112           0 :     return;
     113             :   }
     114           0 :   error("derivatives of inverse matrix have not been implemented");
     115             : }
     116             : 
     117             : }
     118             : }