Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2012-2017 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 "core/ActionWithValue.h"
      23             : #include "core/ActionWithArguments.h"
      24             : #include "core/ActionRegister.h"
      25             : #include "tools/Communicator.h"
      26             : 
      27             : //+PLUMEDOC ANALYSIS GATHER_REPLICAS
      28             : /*
      29             : Create a vector that contains the copies of the input quantities from all replicas
      30             : 
      31             : \par Examples
      32             : 
      33             : 
      34             : */
      35             : //+ENDPLUMEDOC
      36             : 
      37             : namespace PLMD {
      38             : namespace generic {
      39             : 
      40             : class GatherReplicas :
      41             :   public ActionWithValue,
      42             :   public ActionWithArguments {
      43             : private:
      44             :   unsigned nreplicas;
      45             : public:
      46             :   static void registerKeywords( Keywords& keys );
      47             :   explicit GatherReplicas( const ActionOptions& );
      48             :   unsigned getNumberOfDerivatives();
      49             :   void calculate();
      50             :   void apply();
      51             : };
      52             : 
      53             : PLUMED_REGISTER_ACTION(GatherReplicas,"GATHER_REPLICAS")
      54             : 
      55          31 : void GatherReplicas::registerKeywords( Keywords& keys ) {
      56          31 :   Action::registerKeywords( keys );
      57          31 :   ActionWithValue::registerKeywords( keys );
      58          31 :   ActionWithArguments::registerKeywords( keys );
      59          31 :   keys.remove("ARG");
      60          62 :   keys.add("compulsory","ARG","the argument from the various replicas that you would like to gather");
      61          62 :   keys.addOutputComponent("rep","default","the input arguments for each of the replicas");
      62          31 : }
      63             : 
      64          13 : GatherReplicas::GatherReplicas( const ActionOptions& ao ):
      65             :   Action(ao),
      66             :   ActionWithValue(ao),
      67          13 :   ActionWithArguments(ao) {
      68          13 :   if( getNumberOfArguments()!=1 ) {
      69           0 :     error("you can only gather one argument at a time with GatherReplicas");
      70             :   }
      71             : 
      72          13 :   std::vector<unsigned> shape( getPntrToArgument(0)->getShape() );
      73             :   std::string min, max;
      74          13 :   nreplicas=multi_sim_comm.Get_size();
      75             :   bool periodic=false;
      76          13 :   if( getPntrToArgument(0)->isPeriodic() ) {
      77             :     periodic=true;
      78           0 :     getPntrToArgument(0)->getDomain( min, max );
      79             :   }
      80             : 
      81          86 :   for(unsigned i=0; i<nreplicas; ++i) {
      82             :     std::string num;
      83          73 :     Tools::convert( i+1, num);
      84          73 :     if( getPntrToArgument(0)->hasDerivatives() ) {
      85         146 :       addComponentWithDerivatives( "rep-" + num, shape );
      86             :     } else {
      87           0 :       addComponent( "rep-" + num, shape );
      88             :     }
      89          73 :     if( periodic ) {
      90           0 :       componentIsPeriodic( "rep-" + num, min, max );
      91             :     } else {
      92         146 :       componentIsNotPeriodic( "rep-" + num );
      93             :     }
      94             :   }
      95          13 : }
      96             : 
      97           0 : unsigned GatherReplicas::getNumberOfDerivatives() {
      98           0 :   return getPntrToArgument(0)->getNumberOfDerivatives();
      99             : }
     100             : 
     101        4224 : void GatherReplicas::calculate() {
     102             :   Value* myarg = getPntrToArgument(0);
     103        4224 :   unsigned nvals = myarg->getNumberOfValues(), nder = myarg->getNumberOfDerivatives();
     104        4224 :   std::vector<double> dval( nvals*(1+nder) ), datap(nreplicas*nvals*(1+nder) );
     105        8448 :   for(unsigned i=0; i<nvals; ++i) {
     106        4224 :     dval[i*(1+nder)] = myarg->get(i);
     107        4224 :     if( myarg->getRank()==0 ) {
     108        8448 :       for(unsigned j=0; j<nder; ++j) {
     109        4224 :         dval[i*(1+nder)+1+j] = myarg->getDerivative(j);
     110             :       }
     111           0 :     } else if( myarg->hasDerivatives() ) {
     112           0 :       for(unsigned j=0; j<nder; ++j) {
     113           0 :         dval[i*(1+nder)+1+j] = myarg->getGridDerivative( i, j );
     114             :       }
     115             :     }
     116             :   }
     117        4224 :   if(comm.Get_rank()==0) {
     118        4224 :     multi_sim_comm.Allgather(dval,datap);
     119             :   }
     120             : 
     121       29568 :   for(unsigned k=0; k<nreplicas; k++) {
     122       25344 :     Value* myout = getPntrToComponent(k);
     123       25344 :     if( myout->getNumberOfDerivatives()!=myarg->getNumberOfDerivatives() ) {
     124          72 :       myout->resizeDerivatives( myarg->getNumberOfDerivatives() );
     125             :     }
     126       25344 :     unsigned sstart=k*nvals*(1+nder);
     127       50688 :     for(unsigned i=0; i<nvals; ++i) {
     128       25344 :       myout->set( i, datap[sstart+i*(1+nder)] );
     129       25344 :       if( myarg->getRank()==0 ) {
     130       50688 :         for(unsigned j=0; j<nder; ++j) {
     131       25344 :           myout->setDerivative( j, dval[i*(1+nder)+1+j] );
     132             :         }
     133           0 :       } else if( myarg->hasDerivatives() ) {
     134           0 :         for(unsigned j=0; j<nder; ++j) {
     135           0 :           myout->addGridDerivatives( i, j, dval[i*(1+nder)+1+j] );
     136             :         }
     137             :       }
     138             :     }
     139             :   }
     140        4224 : }
     141             : 
     142        4224 : void GatherReplicas::apply() {
     143        4224 :   if( doNotCalculateDerivatives() ) {
     144        4224 :     return;
     145             :   }
     146           0 :   error("apply has not been implemented for GatherReplicas");
     147             : }
     148             : 
     149             : }
     150             : }