Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2014-2023 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 "MultiColvarFilter.h"
      23             : 
      24             : namespace PLMD {
      25             : namespace multicolvar {
      26             : 
      27          38 : void MultiColvarFilter::registerKeywords( Keywords& keys ) {
      28          38 :   BridgedMultiColvarFunction::registerKeywords( keys );
      29          76 :   if( keys.reserved("VMEAN") ) {
      30          76 :     keys.use("VMEAN");
      31             :   }
      32          38 :   keys.use("MEAN");
      33          38 :   keys.use("MOMENTS");
      34          38 :   keys.use("MIN");
      35          38 :   keys.use("MAX");
      36          38 :   keys.use("ALT_MIN");
      37          38 :   keys.use("LOWEST");
      38          38 :   keys.use("HIGHEST");
      39          38 : }
      40             : 
      41          14 : MultiColvarFilter::MultiColvarFilter(const ActionOptions&ao):
      42             :   Action(ao),
      43          14 :   BridgedMultiColvarFunction(ao) {
      44          14 :   if( getPntrToMultiColvar()->isDensity() ) {
      45           0 :     error("filtering/transforming density makes no sense");
      46             :   }
      47             : 
      48          14 :   if( getName().find("MFILTER")!=std::string::npos ) {
      49          13 :     filter=true;
      50             :   } else {
      51           1 :     plumed_assert( getName().find("MTRANSFORM")!=std::string::npos );
      52           1 :     filter=false;
      53             :   }
      54             : 
      55          14 :   readVesselKeywords();
      56          14 : }
      57             : 
      58          46 : void MultiColvarFilter::doJobsRequiredBeforeTaskList() {
      59          46 :   ActionWithValue::clearDerivatives();
      60          46 :   ActionWithVessel::doJobsRequiredBeforeTaskList();
      61          46 : }
      62             : 
      63       20027 : void MultiColvarFilter::completeTask( const unsigned& curr, MultiValue& invals, MultiValue& outvals ) const {
      64       20027 :   invals.copyValues( outvals );
      65       20027 :   if( derivativesAreRequired() ) {
      66       16151 :     invals.copyDerivatives( outvals );
      67             :   }
      68             : 
      69             :   // Retrieve the value of the multicolvar and apply filter
      70       20027 :   double val=invals.get(1), df, weight=applyFilter( val, df );
      71             : 
      72             :   // Now propegate derivatives
      73       20027 :   if( filter && !getPntrToMultiColvar()->weightHasDerivatives ) {
      74             :     outvals.setValue( 0, weight );
      75       18447 :     if( derivativesAreRequired() ) {
      76     2268072 :       for(unsigned i=0; i<invals.getNumberActive(); ++i) {
      77     2253501 :         unsigned jder=invals.getActiveIndex(i);
      78     2253501 :         outvals.addDerivative( 0, jder, df*invals.getDerivative(1, jder ) );
      79             :       }
      80             :     }
      81        1580 :   } else if( filter ) {
      82             :     double ww=outvals.get(0);
      83           0 :     outvals.setValue( 0, ww*weight );
      84           0 :     if( derivativesAreRequired() ) {
      85           0 :       for(unsigned i=0; i<outvals.getNumberActive(); ++i) {
      86           0 :         unsigned ider=outvals.getActiveIndex(i);
      87           0 :         outvals.setDerivative( 0, ider, weight*outvals.getDerivative(1,ider) + ww*df*outvals.getDerivative(0,ider) );
      88             :       }
      89             :     }
      90             :   } else {
      91             :     outvals.setValue( 1, weight );
      92        1580 :     if( derivativesAreRequired() ) {
      93       80912 :       for(unsigned i=0; i<invals.getNumberActive(); ++i) {
      94       79332 :         unsigned jder=invals.getActiveIndex(i);
      95       79332 :         outvals.setDerivative( 1, jder, df*invals.getDerivative(1, jder ) );
      96             :       }
      97             :     }
      98             :   }
      99       20027 : }
     100             : 
     101           0 : void MultiColvarFilter::addBridgeForces( const std::vector<double>& bb ) {
     102             :   plumed_dbg_assert( bb.size()==0 );
     103           0 : }
     104             : 
     105             : }
     106             : }