Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2023 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 "ManyRestraintsBase.h"
      23             : #include "vesselbase/Vessel.h"
      24             : 
      25             : namespace PLMD {
      26             : namespace manyrestraints {
      27             : 
      28          10 : void ManyRestraintsBase::registerKeywords( Keywords& keys ) {
      29          10 :   Action::registerKeywords( keys );
      30          10 :   ActionWithValue::registerKeywords( keys );
      31          10 :   ActionWithVessel::registerKeywords( keys );
      32          10 :   ActionWithInputVessel::registerKeywords( keys );
      33          10 :   ActionPilot::registerKeywords( keys );
      34          20 :   keys.add("hidden","STRIDE","the frequency with which the forces due to the bias should be calculated.  This can be used to correctly set up multistep algorithms");
      35          10 :   keys.remove("TOL");
      36          20 :   keys.addOutputComponent("bias","default","the instantaneous value of the bias potentials");
      37          10 : }
      38             : 
      39           2 : ManyRestraintsBase::ManyRestraintsBase(const ActionOptions& ao):
      40             :   Action(ao),
      41             :   ActionWithValue(ao),
      42             :   ActionPilot(ao),
      43             :   ActionWithVessel(ao),
      44           2 :   ActionWithInputVessel(ao) {
      45             :   // Read in the vessel we are action on
      46           2 :   readArgument("bridge");
      47           2 :   aves=dynamic_cast<ActionWithVessel*>( getDependencies()[0] );
      48             : 
      49           2 :   plumed_assert( getDependencies().size()==1 && aves );
      50           2 :   log.printf("  adding restraints on variables calculated by %s action with label %s\n",
      51           2 :              aves->getName().c_str(),aves->getLabel().c_str());
      52             : 
      53             :   // Add a task list in order to avoid problems
      54          42 :   for(unsigned i=0; i<aves->getFullNumberOfTasks(); ++i) {
      55          40 :     addTaskToList( aves->getTaskCode(i) );
      56             :   }
      57             :   // And turn on the derivatives (note problems here because of ActionWithValue)
      58           2 :   turnOnDerivatives();
      59           2 :   needsDerivatives();
      60             : 
      61             :   // Now create the vessel
      62           2 :   std::string fake_input="LABEL=bias";
      63           2 :   addVessel( "SUM", fake_input, 0 );
      64           2 :   readVesselKeywords();
      65           2 : }
      66             : 
      67         740 : void ManyRestraintsBase::doJobsRequiredBeforeTaskList() {
      68         740 :   ActionWithVessel::doJobsRequiredBeforeTaskList();
      69         740 :   ActionWithValue::clearDerivatives();
      70         740 : }
      71             : 
      72       14800 : void ManyRestraintsBase::transformBridgedDerivatives( const unsigned& current, MultiValue& invals, MultiValue& outvals ) const {
      73             :   outvals.setValue( 0, invals.get(0) );
      74             : 
      75             :   // Get the potential
      76       14800 :   double dval=0, val=calcPotential( invals.get(1), dval );
      77             : 
      78             :   outvals.setValue( 1, val );
      79      236800 :   for(unsigned i=0; i<invals.getNumberActive(); ++i) {
      80      222000 :     unsigned jder=invals.getActiveIndex(i);
      81      222000 :     outvals.addDerivative( 1, jder, dval*invals.getDerivative( 1, jder ) );
      82             :   }
      83             : 
      84             :   // Now update the outvals derivatives lists
      85             :   outvals.emptyActiveMembers();
      86      236800 :   for(unsigned j=0; j<invals.getNumberActive(); ++j) {
      87      222000 :     outvals.updateIndex( invals.getActiveIndex(j) );
      88             :   }
      89             :   outvals.completeUpdate();
      90       14800 :   return;
      91             : }
      92             : 
      93          10 : void ManyRestraintsBase::apply() {
      94             :   plumed_dbg_assert( getNumberOfComponents()==1 );
      95          10 :   getPntrToComponent(0)->addForce( -1.0*getStride() );
      96          10 : }
      97             : 
      98             : }
      99             : }
     100             :