ManyRestraintsBase::ManyRestraintsBase(const ActionOptions& ao):
Action(ao),
ActionWithValue(ao),
ActionPilot(ao),
ActionWithVessel(ao),
ActionWithInputVessel(ao)
{
// Read in the vessel we are action on
readArgument("bridge");
aves=dynamic_cast<ActionWithVessel*>( getDependencies()[0] );
plumed_assert( getDependencies().size()==1 && aves );
log.printf(" adding restraints on variables calculated by %s action with label %s\n",
aves->getName().c_str(),aves->getLabel().c_str());
// Add a task list in order to avoid problems
for(unsigned i=0; i<aves->getFullNumberOfTasks(); ++i) addTaskToList( aves->getTaskCode(i) );
// And turn on the derivatives (note problems here because of ActionWithValue)
turnOnDerivatives();
needsDerivatives();
// Now create the vessel
std::string fake_input="LABEL=bias";
addVessel( "SUM", fake_input, 0 );
readVesselKeywords();
}
Bias::Bias(const ActionOptions&ao):
Action(ao),
ActionPilot(ao),
ActionWithValue(ao),
ActionWithArguments(ao),
outputForces(getNumberOfArguments(),0.0)
{
addComponentWithDerivatives("bias");
componentIsNotPeriodic("bias");
valueBias=getPntrToComponent("bias");
if(getStride()>1) {
log<<" multiple time step "<<getStride()<<" ";
log<<cite("Ferrarotti, Bottaro, Perez-Villa, and Bussi, J. Chem. Theory Comput. 11, 139 (2015)")<<"\n";
}
for(unsigned i=0; i<getNumberOfArguments(); ++i) {
(getPntrToArgument(i)->getPntrToAction())->turnOnDerivatives();
}
turnOnDerivatives();
}
