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          29 : void GatherReplicas::registerKeywords( Keywords& keys ) {
      56          29 :   Action::registerKeywords( keys ); ActionWithValue::registerKeywords( keys ); ActionWithArguments::registerKeywords( keys );
      57          87 :   keys.remove("ARG"); keys.add("compulsory","ARG","the argument from the various replicas that you would like to gather");
      58          58 :   keys.addOutputComponent("rep","default","the input arguments for each of the replicas");
      59          29 : }
      60             : 
      61          13 : GatherReplicas::GatherReplicas( const ActionOptions& ao ):
      62             :   Action(ao),
      63             :   ActionWithValue(ao),
      64          13 :   ActionWithArguments(ao)
      65             : {
      66          13 :   if( getNumberOfArguments()!=1 ) error("you can only gather one argument at a time with GatherReplicas");
      67             : 
      68          13 :   std::vector<unsigned> shape( getPntrToArgument(0)->getShape() );
      69          13 :   std::string min, max; nreplicas=multi_sim_comm.Get_size(); bool periodic=false;
      70          13 :   if( getPntrToArgument(0)->isPeriodic() ) { periodic=true; getPntrToArgument(0)->getDomain( min, max ); }
      71             : 
      72          86 :   for(unsigned i=0; i<nreplicas; ++i) {
      73          73 :     std::string num; Tools::convert( i+1, num);
      74         146 :     if( getPntrToArgument(0)->hasDerivatives() ) addComponentWithDerivatives( "rep-" + num, shape );
      75           0 :     else addComponent( "rep-" + num, shape );
      76          73 :     if( periodic ) componentIsPeriodic( "rep-" + num, min, max );
      77         146 :     else componentIsNotPeriodic( "rep-" + num );
      78             :   }
      79          13 : }
      80             : 
      81           0 : unsigned GatherReplicas::getNumberOfDerivatives() {
      82           0 :   return getPntrToArgument(0)->getNumberOfDerivatives();
      83             : }
      84             : 
      85        4224 : void GatherReplicas::calculate() {
      86             :   Value* myarg = getPntrToArgument(0);
      87        4224 :   unsigned nvals = myarg->getNumberOfValues(), nder = myarg->getNumberOfDerivatives();
      88        4224 :   std::vector<double> dval( nvals*(1+nder) ), datap(nreplicas*nvals*(1+nder) );
      89        8448 :   for(unsigned i=0; i<nvals; ++i) {
      90        4224 :     dval[i*(1+nder)] = myarg->get(i);
      91        8448 :     if( myarg->getRank()==0 ) { for(unsigned j=0; j<nder; ++j) dval[i*(1+nder)+1+j] = myarg->getDerivative(j); }
      92           0 :     else if( myarg->hasDerivatives() ) { for(unsigned j=0; j<nder; ++j) dval[i*(1+nder)+1+j] = myarg->getGridDerivative( i, j ); }
      93             :   }
      94        4224 :   if(comm.Get_rank()==0) multi_sim_comm.Allgather(dval,datap);
      95             : 
      96       29568 :   for(unsigned k=0; k<nreplicas; k++) {
      97       25344 :     Value* myout = getPntrToComponent(k);
      98       25344 :     if( myout->getNumberOfDerivatives()!=myarg->getNumberOfDerivatives() ) myout->resizeDerivatives( myarg->getNumberOfDerivatives() );
      99       25344 :     unsigned sstart=k*nvals*(1+nder);
     100       50688 :     for(unsigned i=0; i<nvals; ++i) {
     101       25344 :       myout->set( i, datap[sstart+i*(1+nder)] );
     102       50688 :       if( myarg->getRank()==0 ) { for(unsigned j=0; j<nder; ++j) myout->setDerivative( j, dval[i*(1+nder)+1+j] ); }
     103           0 :       else if( myarg->hasDerivatives() ) { for(unsigned j=0; j<nder; ++j) myout->addGridDerivatives( i, j, dval[i*(1+nder)+1+j] ); }
     104             :     }
     105             :   }
     106        4224 : }
     107             : 
     108        4224 : void GatherReplicas::apply() {
     109        4224 :   if( doNotCalculateDerivatives() ) return;
     110           0 :   error("apply has not been implemented for GatherReplicas");
     111             : }
     112             : 
     113             : }
     114             : }