Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2015-2023 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 "ActionWithInputGrid.h"
      23             : #include "core/PlumedMain.h"
      24             : #include "core/ActionSet.h"
      25             : 
      26             : namespace PLMD {
      27             : namespace gridtools {
      28             : 
      29          53 : void ActionWithInputGrid::registerKeywords( Keywords& keys ) {
      30          53 :   ActionWithGrid::registerKeywords( keys );
      31         106 :   keys.add("compulsory","GRID","the action that creates the input grid you would like to use");
      32         106 :   keys.add("optional","COMPONENT","if your input is a vector field use this to specify the component of the input vector field for which you wish to use");
      33          53 : }
      34             : 
      35          25 : ActionWithInputGrid::ActionWithInputGrid(const ActionOptions&ao):
      36             :   Action(ao),
      37             :   ActionWithGrid(ao),
      38          25 :   ingrid(NULL) {
      39             :   std::string mlab;
      40          25 :   parse("GRID",mlab);
      41          25 :   vesselbase::ActionWithVessel* mves= plumed.getActionSet().selectWithLabel<vesselbase::ActionWithVessel*>(mlab);
      42          25 :   if(!mves) {
      43           0 :     error("action labelled " +  mlab + " does not exist or does not have vessels");
      44             :   }
      45          25 :   addDependency(mves);
      46             : 
      47          25 :   for(unsigned i=0; i<mves->getNumberOfVessels(); ++i) {
      48          25 :     ingrid=dynamic_cast<GridVessel*>( mves->getPntrToVessel(i) );
      49          25 :     if( ingrid ) {
      50             :       break;
      51             :     }
      52             :   }
      53          25 :   if( !ingrid ) {
      54           0 :     error("input action does not calculate a grid");
      55             :   }
      56             : 
      57          25 :   if( ingrid->getNumberOfComponents()==1 ) {
      58          25 :     mycomp=0;
      59             :   } else {
      60           0 :     int tcomp=-1;
      61           0 :     parse("COMPONENT",tcomp);
      62           0 :     if( tcomp<0 ) {
      63           0 :       error("component of vector field was not specified - use COMPONENT keyword");
      64             :     }
      65           0 :     mycomp=tcomp;
      66             :   }
      67          25 :   log.printf("  using %uth component of grid calculated by action %s \n",mycomp,mves->getLabel().c_str() );
      68          25 : }
      69             : 
      70          26 : void ActionWithInputGrid::clearAverage() {
      71          52 :   if( mygrid->getType()=="flat" ) {
      72          25 :     mygrid->setBounds( ingrid->getMin(), ingrid->getMax(), mygrid->getNbin(), mygrid->getGridSpacing() );
      73             :   }
      74          26 :   ActionWithAveraging::clearAverage();
      75          26 : }
      76             : 
      77          70 : void ActionWithInputGrid::prepareForAveraging() {
      78          70 :   if( checkAllActive() ) {
      79       93583 :     for(unsigned i=0; i<ingrid->getNumberOfPoints(); ++i) {
      80       93513 :       if( ingrid->inactive(i) ) {
      81           0 :         error("if FIND_CONTOUR is used with BUFFER option then other actions cannot be performed with grid");
      82             :       }
      83             :     }
      84             :   }
      85          70 : }
      86             : 
      87          21 : void ActionWithInputGrid::performOperations( const bool& from_update ) {
      88          21 :   prepareForAveraging();
      89          21 :   runAllTasks();
      90          21 : }
      91             : 
      92             : }
      93             : }
      94             :