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         327 : void FunctionVessel::registerKeywords( Keywords& keys ) {
      29         327 :   ValueVessel::registerKeywords( keys );
      30         327 : }
      31             : 
      32         327 : FunctionVessel::FunctionVessel( const VesselOptions& da ):
      33             :   ValueVessel(da),
      34         327 :   norm(false),
      35         327 :   usetol(false)
      36             : {
      37         327 :   diffweight=getAction()->weightHasDerivatives;
      38         327 : }
      39             : 
      40         910 : void FunctionVessel::resize() {
      41         910 :   if( getAction()->derivativesAreRequired() ) {
      42         540 :     unsigned nderivatives=getAction()->getNumberOfDerivatives();
      43         540 :     getFinalValue()->resizeDerivatives( nderivatives );
      44         540 :     resizeBuffer( (1+nderivatives)*2 );
      45         540 :     diffweight=getAction()->weightHasDerivatives;
      46             :   } else {
      47             :     resizeBuffer(2);
      48         370 :     diffweight=false;  // Don't need to worry about differentiable weights if no derivatives
      49             :   }
      50         910 : }
      51             : 
      52      244640 : void FunctionVessel::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const {
      53      244640 :   unsigned nderivatives=getFinalValue()->getNumberOfDerivatives();
      54             :   double weight=myvals.get(0);
      55             :   plumed_dbg_assert( weight>=getTolerance() );
      56             : 
      57             :   // This deals with the value
      58      244640 :   double dval, f=calcTransform( myvals.get(mycomp), dval );
      59             : 
      60      244640 :   if( norm ) {
      61       82812 :     if( usetol && weight<getTolerance() ) return;
      62       82812 :     buffer[bufstart+1+nderivatives] += weight;
      63       82812 :     if( getAction()->derivativesAreRequired() && diffweight ) myvals.chainRule( 0, 1, 1, 0, 1.0, bufstart, buffer );
      64             :   }
      65             : 
      66      244640 :   double contr=weight*f;
      67      244640 :   if( usetol && contr<getTolerance() ) return;
      68      239718 :   buffer[bufstart] += contr;
      69             : 
      70      239718 :   if( diffweight ) myvals.chainRule( 0, 0, 1, 0, f, bufstart, buffer );
      71      239718 :   if( getAction()->derivativesAreRequired() && std::fabs(dval)>0.0 ) myvals.chainRule( mycomp, 0, 1, 0, weight*dval, bufstart, buffer );
      72             : 
      73             :   return;
      74             : }
      75             : 
      76           0 : double FunctionVessel::calcTransform( const double&, double& ) const {
      77           0 :   plumed_error();
      78             : }
      79             : 
      80       26614 : void FunctionVessel::finish( const std::vector<double>& buffer ) {
      81       26614 :   unsigned nderivatives=getFinalValue()->getNumberOfDerivatives();
      82       26614 :   if( norm && diffweight ) {
      83        5114 :     double dv, val=finalTransform( buffer[bufstart], dv), weight=buffer[bufstart+1+nderivatives];
      84        5114 :     getFinalValue()->set( val / weight );
      85      417911 :     for(unsigned i=0; i<nderivatives; ++i) {
      86      412797 :       getFinalValue()->addDerivative( i, buffer[bufstart+1+i]/weight - val*buffer[bufstart+1+nderivatives+1+i]/(weight*weight) );
      87             :     }
      88       26614 :   } else if( norm ) {
      89        1226 :     double dv, val=finalTransform( buffer[bufstart], dv), weight=buffer[bufstart+1+nderivatives];
      90        1226 :     getFinalValue()->set( val / weight );
      91      156782 :     for(unsigned i=0; i<nderivatives; ++i) getFinalValue()->addDerivative( i, buffer[bufstart+1+i]/weight );
      92             :   } else {
      93       20274 :     double dv, val=finalTransform( buffer[bufstart], dv); getFinalValue()->set( val );
      94     1530086 :     for(unsigned i=0; i<nderivatives; ++i) getFinalValue()->addDerivative( i, dv*buffer[bufstart+1+i] );
      95             :   }
      96       26614 : }
      97             : 
      98       22776 : double FunctionVessel::finalTransform( const double& val, double& dv ) {
      99       22776 :   dv=1.0; return val;
     100             : }
     101             : 
     102             : }
     103             : }
     104             :