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          20 : void MultiColvarFilter::registerKeywords( Keywords& keys ) {
      28          20 :   BridgedMultiColvarFunction::registerKeywords( keys );
      29          60 :   if( keys.reserved("VMEAN") ) keys.use("VMEAN");
      30          80 :   keys.use("MEAN"); keys.use("MOMENTS"); keys.use("MIN"); keys.use("MAX");
      31          60 :   keys.use("ALT_MIN"); keys.use("LOWEST"); keys.use("HIGHEST");
      32          20 : }
      33             : 
      34          14 : MultiColvarFilter::MultiColvarFilter(const ActionOptions&ao):
      35             :   Action(ao),
      36          14 :   BridgedMultiColvarFunction(ao)
      37             : {
      38          14 :   if( getPntrToMultiColvar()->isDensity() ) error("filtering/transforming density makes no sense");
      39             : 
      40          14 :   if( getName().find("MFILTER")!=std::string::npos ) filter=true;
      41             :   else {
      42           1 :     plumed_assert( getName().find("MTRANSFORM")!=std::string::npos );
      43           1 :     filter=false;
      44             :   }
      45             : 
      46          14 :   readVesselKeywords();
      47          14 : }
      48             : 
      49          46 : void MultiColvarFilter::doJobsRequiredBeforeTaskList() {
      50          46 :   ActionWithValue::clearDerivatives();
      51          46 :   ActionWithVessel::doJobsRequiredBeforeTaskList();
      52          46 : }
      53             : 
      54       20027 : void MultiColvarFilter::completeTask( const unsigned& curr, MultiValue& invals, MultiValue& outvals ) const {
      55       20027 :   invals.copyValues( outvals );
      56       20027 :   if( derivativesAreRequired() ) invals.copyDerivatives( outvals );
      57             : 
      58             :   // Retrieve the value of the multicolvar and apply filter
      59       20027 :   double val=invals.get(1), df, weight=applyFilter( val, df );
      60             : 
      61             :   // Now propegate derivatives
      62       20027 :   if( filter && !getPntrToMultiColvar()->weightHasDerivatives ) {
      63             :     outvals.setValue( 0, weight );
      64       18447 :     if( derivativesAreRequired() ) {
      65     2268072 :       for(unsigned i=0; i<invals.getNumberActive(); ++i) {
      66     2253501 :         unsigned jder=invals.getActiveIndex(i);
      67     2253501 :         outvals.addDerivative( 0, jder, df*invals.getDerivative(1, jder ) );
      68             :       }
      69             :     }
      70        1580 :   } else if( filter ) {
      71           0 :     double ww=outvals.get(0); outvals.setValue( 0, ww*weight );
      72           0 :     if( derivativesAreRequired() ) {
      73           0 :       for(unsigned i=0; i<outvals.getNumberActive(); ++i) {
      74           0 :         unsigned ider=outvals.getActiveIndex(i);
      75           0 :         outvals.setDerivative( 0, ider, weight*outvals.getDerivative(1,ider) + ww*df*outvals.getDerivative(0,ider) );
      76             :       }
      77             :     }
      78             :   } else {
      79             :     outvals.setValue( 1, weight );
      80        1580 :     if( derivativesAreRequired() ) {
      81       80912 :       for(unsigned i=0; i<invals.getNumberActive(); ++i) {
      82       79332 :         unsigned jder=invals.getActiveIndex(i);
      83       79332 :         outvals.setDerivative( 1, jder, df*invals.getDerivative(1, jder ) );
      84             :       }
      85             :     }
      86             :   }
      87       20027 : }
      88             : 
      89           0 : void MultiColvarFilter::addBridgeForces( const std::vector<double>& bb ) {
      90             :   plumed_dbg_assert( bb.size()==0 );
      91           0 : }
      92             : 
      93             : }
      94             : }