Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2023 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 "FunctionVessel.h"
      23             : #include "core/ActionWithValue.h"
      24             : 
      25             : namespace PLMD {
      26             : namespace vesselbase {
      27             : 
      28         347 : void FunctionVessel::registerKeywords( Keywords& keys ) {
      29         347 :   ValueVessel::registerKeywords( keys );
      30         347 : }
      31             : 
      32         347 : FunctionVessel::FunctionVessel( const VesselOptions& da ):
      33             :   ValueVessel(da),
      34         347 :   norm(false),
      35         347 :   usetol(false) {
      36         347 :   diffweight=getAction()->weightHasDerivatives;
      37         347 : }
      38             : 
      39         978 : void FunctionVessel::resize() {
      40         978 :   if( getAction()->derivativesAreRequired() ) {
      41         588 :     unsigned nderivatives=getAction()->getNumberOfDerivatives();
      42         588 :     getFinalValue()->resizeDerivatives( nderivatives );
      43         588 :     resizeBuffer( (1+nderivatives)*2 );
      44         588 :     diffweight=getAction()->weightHasDerivatives;
      45             :   } else {
      46             :     resizeBuffer(2);
      47         390 :     diffweight=false;  // Don't need to worry about differentiable weights if no derivatives
      48             :   }
      49         978 : }
      50             : 
      51      293384 : void FunctionVessel::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const {
      52      293384 :   unsigned nderivatives=getFinalValue()->getNumberOfDerivatives();
      53             :   double weight=myvals.get(0);
      54             :   plumed_dbg_assert( weight>=getTolerance() );
      55             : 
      56             :   // This deals with the value
      57      293384 :   double dval, f=calcTransform( myvals.get(mycomp), dval );
      58             : 
      59      293384 :   if( norm ) {
      60       82908 :     if( usetol && weight<getTolerance() ) {
      61             :       return;
      62             :     }
      63       82908 :     buffer[bufstart+1+nderivatives] += weight;
      64       82908 :     if( getAction()->derivativesAreRequired() && diffweight ) {
      65       19503 :       myvals.chainRule( 0, 1, 1, 0, 1.0, bufstart, buffer );
      66             :     }
      67             :   }
      68             : 
      69      293384 :   double contr=weight*f;
      70      293384 :   if( usetol && contr<getTolerance() ) {
      71             :     return;
      72             :   }
      73      288462 :   buffer[bufstart] += contr;
      74             : 
      75      288462 :   if( diffweight ) {
      76       76994 :     myvals.chainRule( 0, 0, 1, 0, f, bufstart, buffer );
      77             :   }
      78      288462 :   if( getAction()->derivativesAreRequired() && std::fabs(dval)>0.0 ) {
      79      221240 :     myvals.chainRule( mycomp, 0, 1, 0, weight*dval, bufstart, buffer );
      80             :   }
      81             : 
      82             :   return;
      83             : }
      84             : 
      85           0 : double FunctionVessel::calcTransform( const double&, double& ) const {
      86           0 :   plumed_error();
      87             : }
      88             : 
      89       26724 : void FunctionVessel::finish( const std::vector<double>& buffer ) {
      90       26724 :   unsigned nderivatives=getFinalValue()->getNumberOfDerivatives();
      91       26724 :   if( norm && diffweight ) {
      92        5114 :     double dv, val=finalTransform( buffer[bufstart], dv), weight=buffer[bufstart+1+nderivatives];
      93        5114 :     getFinalValue()->set( val / weight );
      94      417911 :     for(unsigned i=0; i<nderivatives; ++i) {
      95      412797 :       getFinalValue()->addDerivative( i, buffer[bufstart+1+i]/weight - val*buffer[bufstart+1+nderivatives+1+i]/(weight*weight) );
      96             :     }
      97       26724 :   } else if( norm ) {
      98        1227 :     double dv, val=finalTransform( buffer[bufstart], dv), weight=buffer[bufstart+1+nderivatives];
      99        1227 :     getFinalValue()->set( val / weight );
     100      156783 :     for(unsigned i=0; i<nderivatives; ++i) {
     101      155556 :       getFinalValue()->addDerivative( i, buffer[bufstart+1+i]/weight );
     102             :     }
     103             :   } else {
     104       20383 :     double dv, val=finalTransform( buffer[bufstart], dv);
     105             :     getFinalValue()->set( val );
     106     1764447 :     for(unsigned i=0; i<nderivatives; ++i) {
     107     1744064 :       getFinalValue()->addDerivative( i, dv*buffer[bufstart+1+i] );
     108             :     }
     109             :   }
     110       26724 : }
     111             : 
     112       22886 : double FunctionVessel::finalTransform( const double& val, double& dv ) {
     113       22886 :   dv=1.0;
     114       22886 :   return val;
     115             : }
     116             : 
     117             : }
     118             : }
     119             :