PotDiff::PotDiff(SimInfo* info, const std::string& filename,
const std::string& sele)
: StaticAnalyser(info, filename), selectionScript_(sele),
seleMan_(info), evaluator_(info) {
StuntDouble* sd;
int i;
setOutputName(getPrefix(filename) + ".potDiff");
// The PotDiff is computed by negating the charge on the atom type
// using fluctuating charge values. If we don't have any
// fluctuating charges in the simulation, we need to expand
// storage to hold them.
int storageLayout = info_->getStorageLayout();
storageLayout |= DataStorage::dslFlucQPosition;
storageLayout |= DataStorage::dslFlucQVelocity;
storageLayout |= DataStorage::dslFlucQForce;
info_->setStorageLayout(storageLayout);
info_->setSnapshotManager(new SimSnapshotManager(info_, storageLayout));
// now we have to figure out which AtomTypes to convert to fluctuating
// charges
evaluator_.loadScriptString(sele);
seleMan_.setSelectionSet(evaluator_.evaluate());
for (sd = seleMan_.beginSelected(i); sd != NULL;
sd = seleMan_.nextSelected(i)) {
AtomType* at = static_cast<Atom*>(sd)->getAtomType();
FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(at);
if (fqa.isFluctuatingCharge()) {
selectionWasFlucQ_.push_back(true);
} else {
selectionWasFlucQ_.push_back(false);
// make a fictitious fluctuating charge with an unphysical
// charge mass and slaterN, but we need to zero out the
// electronegativity and hardness to remove the self
// contribution:
fqa.makeFluctuatingCharge(1.0e9, 0.0, 0.0, 1);
sd->setFlucQPos(0.0);
}
}
info_->getSnapshotManager()->advance();
}
void PotDiff::process() {
Molecule* mol;
RigidBody* rb;
SimInfo::MoleculeIterator mi;
Molecule::RigidBodyIterator rbIter;
StuntDouble* sd;
int j;
diff_.clear();
DumpReader reader(info_, dumpFilename_);
int nFrames = reader.getNFrames();
// We'll need the force manager to compute the potential
ForceManager* forceMan = new ForceManager(info_);
// We'll need thermo to report the potential
Thermo* thermo = new Thermo(info_);
for (int i = 0; i < nFrames; i += step_) {
reader.readFrame(i);
currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
for (mol = info_->beginMolecule(mi); mol != NULL;
mol = info_->nextMolecule(mi)) {
//change the positions of atoms which belong to the rigidbodies
for (rb = mol->beginRigidBody(rbIter); rb != NULL;
rb = mol->nextRigidBody(rbIter)) {
rb->updateAtoms();
}
}
for (sd = seleMan_.beginSelected(j); sd != NULL;
sd = seleMan_.nextSelected(j)) {
if (!selectionWasFlucQ_[j]) {
sd->setFlucQPos(0.0);
}
}
forceMan->calcForces();
RealType pot1 = thermo->getPotential();
if (evaluator_.isDynamic()) {
seleMan_.setSelectionSet(evaluator_.evaluate());
}
for (sd = seleMan_.beginSelected(j); sd != NULL;
sd = seleMan_.nextSelected(j)) {
AtomType* at = static_cast<Atom*>(sd)->getAtomType();
FixedChargeAdapter fca = FixedChargeAdapter(at);
FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(at);
RealType charge = 0.0;
if (fca.isFixedCharge()) charge += fca.getCharge();
if (fqa.isFluctuatingCharge()) charge += sd->getFlucQPos();
sd->setFlucQPos(-charge);
}
currentSnapshot_->clearDerivedProperties();
forceMan->calcForces();
RealType pot2 = thermo->getPotential();
RealType diff = pot2-pot1;
data_.add(diff);
diff_.push_back(diff);
times_.push_back(currentSnapshot_->getTime());
info_->getSnapshotManager()->advance();
}
writeDiff();
}