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 "ActionWithInputVessel.h"
      23             : #include "StoreDataVessel.h"
      24             : #include "BridgeVessel.h"
      25             : #include "core/PlumedMain.h"
      26             : #include "core/ActionSet.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace vesselbase {
      30             : 
      31          36 : void ActionWithInputVessel::registerKeywords(Keywords& keys) {
      32          72 :   keys.add("compulsory","DATA","certain actions in plumed work by calculating a list of variables and summing over them. "
      33             :            "This particular action can be used to calculate functions of these base variables or prints "
      34             :            "them to a file. This keyword thus takes the label of one of those such variables as input.");
      35          72 :   keys.reserve("compulsory","GRID","the action that creates the input grid you would like to use");
      36          36 : }
      37             : 
      38          24 : ActionWithInputVessel::ActionWithInputVessel(const ActionOptions&ao):
      39             :   Action(ao),
      40          24 :   arguments(NULL),
      41          24 :   myBridgeVessel(NULL) {
      42          24 : }
      43             : 
      44          24 : void ActionWithInputVessel::readArgument( const std::string& type ) {
      45             :   std::string mlab;
      46          72 :   if( keywords.exists("DATA") && type!="grid" ) {
      47          48 :     parse("DATA",mlab);
      48             :   }
      49          24 :   ActionWithVessel* mves= plumed.getActionSet().selectWithLabel<ActionWithVessel*>(mlab);
      50          24 :   if(!mves) {
      51           0 :     error("action labelled " +  mlab + " does not exist or does not have vessels");
      52             :   }
      53          24 :   addDependency(mves);
      54             : 
      55          24 :   ActionWithValue* aval=dynamic_cast<ActionWithValue*>( this );
      56          24 :   if(aval) {
      57           2 :     if( aval->checkNumericalDerivatives() ) {
      58           1 :       ActionWithValue* aval2=dynamic_cast<ActionWithValue*>( mves );
      59           1 :       plumed_assert( aval2 );
      60           1 :       aval2->useNumericalDerivatives();
      61             :     }
      62             :   }
      63             : 
      64          24 :   if( type=="bridge" ) {
      65           2 :     ActionWithVessel* aves=dynamic_cast<ActionWithVessel*>( this );
      66           2 :     plumed_assert(aves);
      67           2 :     myBridgeVessel = mves->addBridgingVessel( aves );
      68           2 :     arguments = dynamic_cast<Vessel*>( myBridgeVessel );
      69          22 :   } else  if( type=="store" ) {
      70          22 :     arguments = dynamic_cast<Vessel*>( mves->buildDataStashes( NULL ) );
      71             :   } else {
      72           0 :     plumed_error();
      73             :   }
      74          24 : }
      75             : 
      76           5 : void ActionWithInputVessel::calculateNumericalDerivatives( ActionWithValue* a ) {
      77           5 :   if(!a) {
      78           5 :     a=dynamic_cast<ActionWithValue*>(this);
      79           5 :     plumed_massert(a,"cannot compute numerical derivatives for an action without values");
      80             :   }
      81           5 :   if( myBridgeVessel ) {
      82           5 :     myBridgeVessel->completeNumericalDerivatives();
      83             :   } else {
      84           0 :     error("numerical derivatives are not implemented");
      85             :   }
      86           5 : }
      87             : 
      88           0 : void ActionWithInputVessel::applyBridgeForces( const std::vector<double>& bb ) {
      89             :   plumed_dbg_assert( myBridgeVessel );
      90           0 :   addBridgeForces( bb );
      91           0 : }
      92             : 
      93             : }
      94             : }