Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2023 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 "ActionWithIntegral.h"
      23             : 
      24             : namespace PLMD {
      25             : namespace gridtools {
      26             : 
      27           8 : void ActionWithIntegral::registerKeywords( Keywords& keys ) {
      28           8 :   ActionWithInputGrid::registerKeywords( keys );
      29           8 :   keys.remove("KERNEL");
      30           8 :   keys.remove("BANDWIDTH");
      31           8 :   keys.remove("CLEAR");
      32          16 :   keys.add("compulsory","CLEAR","1","the frequency with which to clear all the accumulated data.");
      33           8 : }
      34             : 
      35           4 : ActionWithIntegral::ActionWithIntegral(const ActionOptions&ao):
      36             :   Action(ao),
      37           4 :   ActionWithInputGrid(ao) {
      38           4 :   plumed_assert( ingrid->getNumberOfComponents()==1 );
      39             :   // Retrieve the volume of the grid (for integration)
      40           4 :   volume = ingrid->getCellVolume();
      41             :   // Create something that is going to calculate the sum of all the values
      42             :   // at the various grid points - this is going to be the integral
      43             :   std::string fake_input;
      44           4 :   addVessel( "SUM", fake_input, -1 );
      45           4 :   readVesselKeywords();
      46             :   // Now create task list - number of tasks is equal to the number of grid points
      47             :   // as we have to evaluate the function at each grid points
      48        1145 :   for(unsigned i=0; i<ingrid->getNumberOfPoints(); ++i) {
      49        1141 :     addTaskToList(i);
      50             :   }
      51             :   // And activate all tasks
      52           4 :   deactivateAllTasks();
      53        1145 :   for(unsigned i=0; i<ingrid->getNumberOfPoints(); ++i) {
      54        1141 :     taskFlags[i]=1;
      55             :   }
      56           4 :   lockContributors();
      57           4 : }
      58             : 
      59           8 : void ActionWithIntegral::turnOnDerivatives() {
      60           8 :   ActionWithGrid::turnOnDerivatives();
      61           8 :   forcesToApply.resize( ingrid->getNumberOfPoints() );
      62           8 : }
      63             : 
      64          20 : void ActionWithIntegral::apply() {
      65          20 :   if( getForcesFromVessels( forcesToApply ) ) {
      66          20 :     ingrid->setForce( forcesToApply );
      67             :   }
      68          20 : }
      69             : 
      70             : }
      71             : }