Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2015-2023 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 "OrderingVessel.h"
      23             : #include "core/ActionWithValue.h"
      24             : 
      25             : namespace PLMD {
      26             : namespace vesselbase {
      27             : 
      28             : 
      29           8 : void OrderingVessel::registerKeywords( Keywords& keys ) {
      30           8 :   ValueVessel::registerKeywords( keys );
      31           8 : }
      32             : 
      33           8 : OrderingVessel::OrderingVessel( const VesselOptions& da ) :
      34           8 :   ValueVessel(da) {
      35           8 :   mydata = getAction()->buildDataStashes( NULL );
      36          26 :   for(unsigned i=0; i<getAction()->getNumberOfVessels(); ++i) {
      37          18 :     if( getAction()->getPntrToVessel(i)->getName()==getName() ) {
      38           0 :       error("calculating lowest/highest value multiple times serves no purpose");
      39             :     }
      40             :   }
      41           8 : }
      42             : 
      43          34 : void OrderingVessel::resize() {
      44             :   resizeBuffer( 0 );
      45          34 :   if( getAction()->derivativesAreRequired() ) {
      46          25 :     getFinalValue()->resizeDerivatives( getAction()->getNumberOfDerivatives() );
      47             :   }
      48          34 : }
      49             : 
      50          19 : void OrderingVessel::finish( const std::vector<double>& buffer ) {
      51          19 :   std::vector<double> values( getAction()->getNumberOfQuantities() );
      52          19 :   mydata->retrieveSequentialValue( 0, false, values );
      53             : 
      54          19 :   double min=values[mycomp];
      55          19 :   unsigned mini=getAction()->getPositionInFullTaskList(0);
      56        4134 :   for(unsigned i=1; i<mydata->getNumberOfStoredValues(); ++i) {
      57        4115 :     mydata->retrieveSequentialValue( i, false, values );
      58        4115 :     double newval = values[mycomp];
      59        4115 :     if( compare( newval, min ) ) {
      60          53 :       min=newval;
      61          53 :       mini=getAction()->getPositionInFullTaskList(i);
      62             :     }
      63             :   }
      64             :   setOutputValue( min );
      65             : 
      66          19 :   if( getAction()->derivativesAreRequired() ) {
      67          17 :     MultiValue myvals( getAction()->getNumberOfQuantities(), getAction()->getNumberOfDerivatives() );
      68          17 :     mydata->retrieveDerivatives( mini, false, myvals );
      69             :     Value* fval=getFinalValue();
      70         551 :     for(unsigned i=0; i<myvals.getNumberActive(); ++i) {
      71             :       unsigned ider=myvals.getActiveIndex(i);
      72             :       fval->setDerivative( ider, myvals.getDerivative(mycomp,ider) );
      73             :     }
      74          17 :   }
      75          19 : }
      76             : 
      77             : }
      78             : }