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 VORONOI
      26             : /*
      27             : Do a voronoi analysis
      28             : 
      29             : \par Examples
      30             : 
      31             : */
      32             : //+ENDPLUMEDOC
      33             : 
      34             : namespace PLMD {
      35             : namespace matrixtools {
      36             : 
      37             : class Voronoi : public ActionWithMatrix {
      38             : public:
      39             :   static void registerKeywords( Keywords& keys );
      40             :   explicit Voronoi(const ActionOptions&);
      41             :   void prepare() override ;
      42           0 :   unsigned getNumberOfDerivatives() override { return 0; }
      43          12 :   unsigned getNumberOfColumns() const override { return getConstPntrToComponent(0)->getShape()[1]; }
      44        1036 :   void setupForTask( const unsigned& task_index, std::vector<unsigned>& indices, MultiValue& myvals ) const override {}
      45           0 :   void performTask( const std::string& controller, const unsigned& index1, const unsigned& index2, MultiValue& myvals ) const override {}
      46        1036 :   void runEndOfRowJobs( const unsigned& ival, const std::vector<unsigned> & indices, MultiValue& myvals ) const override {}
      47             :   void gatherStoredValue( const unsigned& valindex, const unsigned& code, const MultiValue& myvals,
      48             :                           const unsigned& bufstart, std::vector<double>& buffer ) const override ;
      49             : };
      50             : 
      51             : PLUMED_REGISTER_ACTION(Voronoi,"VORONOI")
      52             : 
      53          11 : void Voronoi::registerKeywords( Keywords& keys ) {
      54          11 :   ActionWithMatrix::registerKeywords(keys); keys.use("ARG");
      55          11 :   keys.setValueDescription("a matrix in which element ij is equal to one if the ij component of the input matrix is lower than all the ik elements of the matrix where k is not j and zero otherwise");
      56          11 : }
      57             : 
      58           6 : Voronoi::Voronoi(const ActionOptions&ao):
      59             :   Action(ao),
      60           6 :   ActionWithMatrix(ao)
      61             : {
      62           6 :   if( getNumberOfArguments()!=1 ) error("should be one arguments to this action, a matrix");
      63           6 :   if( getPntrToArgument(0)->getRank()!=2 || getPntrToArgument(0)->hasDerivatives() ) error("argument to this action should be a matrix");
      64           6 :   if( getPntrToArgument(0)->getShape()[1]>getPntrToArgument(0)->getShape()[0] ) warning("would expect number of columns in matrix to exceed number of rows");
      65           6 :   getPntrToArgument(0)->buildDataStore(); std::vector<unsigned> shape( getPntrToArgument(0)->getShape() );
      66           6 :   addValue( shape ); setNotPeriodic(); getPntrToComponent(0)->buildDataStore();
      67           6 : }
      68             : 
      69           6 : void Voronoi::prepare() {
      70           6 :   Value* myval = getPntrToComponent(0);
      71           6 :   if( myval->getShape()[0]==getPntrToArgument(0)->getShape()[0] && myval->getShape()[1]==getPntrToArgument(0)->getShape()[1] ) return;
      72           6 :   std::vector<unsigned> shape( getPntrToArgument(0)->getShape() ); myval->setShape(shape);
      73             : }
      74             : 
      75        1036 : void Voronoi::gatherStoredValue( const unsigned& valindex, const unsigned& code, const MultiValue& myvals,
      76             :                                  const unsigned& bufstart, std::vector<double>& buffer ) const {
      77        1036 :   Value* arg0 = getPntrToArgument(0); unsigned nv = 0; std::size_t cc=code; double minmax = arg0->get( cc*arg0->getShape()[1] );
      78      251175 :   for(unsigned i=0; i<arg0->getShape()[1]; ++i) {
      79      250139 :     double value = arg0->get( code*arg0->getShape()[1] + i );
      80      250139 :     if( value<minmax ) { minmax = value; nv = i; }
      81             :   }
      82        1036 :   buffer[bufstart + code*arg0->getShape()[1] + nv] = 1;
      83        1036 : }
      84             : 
      85             : }
      86             : }