Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2020 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/ActionWithValue.h"
      23             : #include "core/ActionWithArguments.h"
      24             : #include "core/ActionRegister.h"
      25             : #include "tools/Random.h"
      26             : 
      27             : namespace PLMD {
      28             : namespace generic {
      29             : 
      30             : //+PLUMEDOC DIMRED CREATE_MASK
      31             : /*
      32             : Create a mask vector to use for landmark selection
      33             : 
      34             : \par Examples
      35             : 
      36             : */
      37             : //+ENDPLUMEDOC
      38             : 
      39             : class CreateMask :
      40             :   public ActionWithValue,
      41             :   public ActionWithArguments {
      42             : private:
      43             :   Random r;
      44             :   unsigned nzeros;
      45             :   enum {nomask,stride,random} type;
      46             : public:
      47             :   static void registerKeywords( Keywords& keys );
      48             :   CreateMask( const ActionOptions& );
      49           0 :   unsigned getNumberOfDerivatives() override { return 0; }
      50             :   void prepare() override ;
      51             :   void calculate() override ;
      52           6 :   void apply() override {}
      53             : };
      54             : 
      55             : PLUMED_REGISTER_ACTION(CreateMask,"CREATE_MASK")
      56             : 
      57          28 : void CreateMask::registerKeywords( Keywords& keys ) {
      58          28 :   Action::registerKeywords( keys ); ActionWithValue::registerKeywords( keys );
      59          28 :   ActionWithArguments::registerKeywords( keys );
      60          56 :   keys.addInputKeyword("compulsory","ARG","vector","the label of the vector that you would like to construct a mask for");
      61          56 :   keys.add("compulsory","TYPE","the way the zeros are supposed to be set");
      62          56 :   keys.add("compulsory","NZEROS","the number of zeros that you want to put in the mask");
      63          56 :   keys.add("optional","SEED","the seed to use for the random number generator");
      64          56 :   keys.setValueDescription("vector","a vector of zeros and ones that is used that can be used to mask some of the elements in a time series");
      65          28 : }
      66             : 
      67             : 
      68          15 : CreateMask::CreateMask( const ActionOptions& ao ) :
      69             :   Action(ao),
      70             :   ActionWithValue(ao),
      71             :   ActionWithArguments(ao),
      72          15 :   nzeros(0)
      73             : {
      74          15 :   if( getNumberOfArguments()!=1 ) error("should only be one argument to this action");
      75          15 :   if( getPntrToArgument(0)->getRank()!=1 ) error("argument should be a vector");
      76          39 :   std::string stype; parse("TYPE",stype); if( stype!="nomask" ) parse("NZEROS",nzeros);
      77             : 
      78          15 :   if( stype=="nomask" ) {
      79           6 :     type=nomask; log.printf("  setting all points in output mask to zero \n");
      80           9 :   } else if( stype=="stride" ) {
      81           8 :     type=stride; log.printf("  setting every %d equally spaced points in output mask to zero \n", nzeros );
      82           1 :   } else if( stype=="random" ) {
      83           2 :     unsigned seed=230623; parse("SEED",seed); r.setSeed(-seed); getPntrToArgument(0)->buildDataStore();
      84           1 :     type=random; log.printf("  choosing %d points to set to non-zero in mask in accordance with input weights \n", nzeros );
      85           0 :   } else error( stype + " is not a valid way input for TYPE");
      86          15 :   std::vector<unsigned> shape(1); shape[0] = getPntrToArgument(0)->getShape()[0];
      87          15 :   addValue( shape ); setNotPeriodic(); getPntrToComponent(0)->buildDataStore();
      88          53 :   for(unsigned i=0; i<shape[0]; ++i) getPntrToComponent(0)->set( i, 1.0 );
      89          15 : }
      90             : 
      91          25 : void CreateMask::prepare() {
      92          25 :   Value* out=getPntrToComponent(0); Value* arg=getPntrToArgument(0);
      93          25 :   if( out->getShape()[0]!=arg->getShape()[0] ) {
      94          11 :     std::vector<unsigned> shape(1); shape[0] = arg->getShape()[0]; out->setShape( shape );
      95             :   }
      96          25 :   if( type!=nomask ) {
      97         325 :     for(unsigned i=nzeros; i<out->getShape()[0]; ++i) out->set( i, 1 );
      98             :   }
      99          25 : }
     100             : 
     101          21 : void CreateMask::calculate() {
     102          21 :   Value* out=getPntrToComponent(0); Value* arg=getPntrToArgument(0);
     103          21 :   unsigned ns = arg->getShape()[0];
     104        1171 :   for(unsigned i=0; i<ns; ++i) out->set( i, 1.0 );
     105             : 
     106          21 :   if( type==stride ) {
     107          11 :     std::size_t ss = int( std::floor( ns / nzeros ) );
     108         300 :     for(unsigned i=0; i<nzeros; ++i) out->set( i*ss, 0.0 );
     109          10 :   } else if( type==random ) {
     110          20 :     for(unsigned i=0; i<nzeros; ++i ) {
     111             :       double totweights = 0;
     112         112 :       for(unsigned j=0; j<ns; ++j) {
     113          96 :         if( out->get(j)>0 ) totweights += arg->get(j);
     114             :       }
     115          16 :       double rr = r.U01()*totweights; double accum=0;
     116          55 :       for(unsigned j=0; j<ns; ++j) {
     117          55 :         if( out->get(j)>0 ) accum += arg->get(j);
     118          55 :         if( accum<rr ) continue;
     119          16 :         out->set( j, 0 ); break;
     120             :       }
     121             :     }
     122           6 :   } else if( type==nomask ) {
     123         555 :     for(unsigned i=0; i<ns; ++i) out->set( i, 0.0 );
     124           0 :   } else error("invalid mask creation type");
     125          21 : }
     126             : 
     127             : }
     128             : }