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();
}
void ActionWithGrid::turnOnDerivatives(){
needsDerivatives(); ActionWithValue::turnOnDerivatives();
if( getStride()==1 ) setStride(0);
else if( getStride()!=0 ) error("conflicting instructions for grid - stride was set but must be evaluated on every step for derivatives - remove STRIDE keyword");
if( clearstride>1 ) error("conflicting instructions for grid - CLEAR was set but grid must be reset on every step for derivatives - remove CLEAR keyword" );
if( weights.size()>0 ) error("conflicting instructions for grid - LOGWEIGHTS was set but weights are not considered when derivatives of grid are evaluated - remove LOGWEIGHTS keyword");
}
void SecondaryStructureRMSD::turnOnDerivatives(){
ActionWithValue::turnOnDerivatives();
needsDerivatives();
}
void MultiColvarBase::turnOnDerivatives(){
ActionWithValue::turnOnDerivatives();
needsDerivatives();
forcesToApply.resize( getNumberOfDerivatives() );
}
void Mapping::turnOnDerivatives(){
ActionWithValue::turnOnDerivatives();
needsDerivatives();
}