inline void
FixedTripleListTypesInteractionTemplate<_Potential>::computeVirialTensor(Tensor &w) {
LOG4ESPP_INFO(theLogger, "compute the virial tensor for the FixedTriple List");
Tensor wlocal(0.0);
const bc::BC& bc = *getSystemRef().bc;
for (FixedTripleList::TripleList::Iterator it(*fixedtripleList); it.isValid(); ++it) {
const Particle &p1 = *it->first;
const Particle &p2 = *it->second;
const Particle &p3 = *it->third;
int type1 = p1.type();
int type2 = p2.type();
int type3 = p3.type();
const Potential &potential = getPotential(type1, type2, type3);
Real3D r12, r32;
bc.getMinimumImageVectorBox(r12, p1.position(), p2.position());
bc.getMinimumImageVectorBox(r32, p3.position(), p2.position());
Real3D force12, force32;
potential._computeForce(force12, force32, r12, r32);
wlocal += Tensor(r12, force12) + Tensor(r32, force32);
}
// reduce over all CPUs
Tensor wsum(0.0);
boost::mpi::all_reduce(*mpiWorld, wlocal, wsum, std::plus<Tensor>());
w += wsum;
}
template < typename _AngularPotential > inline void
FixedTripleAngleListInteractionTemplate < _AngularPotential >::
computeVirialTensor(Tensor& w) {
LOG4ESPP_INFO(theLogger, "compute the virial tensor of the triples");
Tensor wlocal(0.0);
const bc::BC& bc = *getSystemRef().bc;
for (FixedTripleAngleList::TripleList::Iterator it(*fixedtripleList); it.isValid(); ++it){
const Particle &p1 = *it->first;
const Particle &p2 = *it->second;
const Particle &p3 = *it->third;
//const Potential &potential = getPotential(0, 0);
Real3D r12, r32;
bc.getMinimumImageVectorBox(r12, p1.position(), p2.position());
bc.getMinimumImageVectorBox(r32, p3.position(), p2.position());
Real3D force12, force32;
real currentAngle = fixedtripleList->getAngle(p1.getId(), p2.getId(), p3.getId());
potential->_computeForce(force12, force32, r12, r32, currentAngle);
wlocal += Tensor(r12, force12) + Tensor(r32, force32);
}
// reduce over all CPUs
Tensor wsum(0.0);
boost::mpi::all_reduce(*mpiWorld, (double*)&wlocal,6, (double*)&wsum, std::plus<double>());
w += wsum;
}
inline void
FixedQuadrupleListInteractionTemplate < _DihedralPotential >::
computeVirialTensor(Tensor& w) {
LOG4ESPP_INFO(theLogger, "compute the virial tensor of the quadruples");
Tensor wlocal(0.0);
const bc::BC& bc = *getSystemRef().bc;
for (FixedQuadrupleList::QuadrupleList::Iterator it(*fixedquadrupleList); it.isValid(); ++it) {
const Particle &p1 = *it->first;
const Particle &p2 = *it->second;
const Particle &p3 = *it->third;
const Particle &p4 = *it->fourth;
Real3D dist21, dist32, dist43;
bc.getMinimumImageVectorBox(dist21, p2.position(), p1.position());
bc.getMinimumImageVectorBox(dist32, p3.position(), p2.position());
bc.getMinimumImageVectorBox(dist43, p4.position(), p3.position());
Real3D force1, force2, force3, force4;
potential->_computeForce(force1, force2, force3, force4,
dist21, dist32, dist43);
// TODO: formulas are not correct yet
wlocal += Tensor(dist21, force1) - Tensor(dist32, force2);
}
// reduce over all CPUs
Tensor wsum(0.0);
boost::mpi::all_reduce(*mpiWorld, (double*)&wlocal, 6, (double*)&wsum, std::plus<double>());
w += wsum;
}
inline void
FixedQuadrupleListTypesInteractionTemplate<_DihedralPotential>::
computeVirialTensor(Tensor &w, real z) {
LOG4ESPP_INFO(theLogger, "compute the virial tensor of the quadruples");
Tensor wlocal(0.0);
const bc::BC &bc = *getSystemRef().bc;
std::cout << "Warning!!! computeVirialTensor in specified volume doesn't work for "
"FixedQuadrupleListTypesInteractionTemplate at the moment" << std::endl;
for (FixedQuadrupleList::QuadrupleList::Iterator it(*fixedquadrupleList); it.isValid(); ++it) {
const Particle &p1 = *it->first;
const Particle &p2 = *it->second;
const Particle &p3 = *it->third;
const Particle &p4 = *it->fourth;
longint type1 = p1.type();
longint type2 = p2.type();
longint type3 = p3.type();
longint type4 = p4.type();
const Potential &potential = getPotential(type1, type2, type3, type4);
Real3D dist21, dist32, dist43;
bc.getMinimumImageVectorBox(dist21, p2.position(), p1.position());
bc.getMinimumImageVectorBox(dist32, p3.position(), p2.position());
bc.getMinimumImageVectorBox(dist43, p4.position(), p3.position());
Real3D force1, force2, force3, force4;
potential.computeForce(force1, force2, force3, force4,
dist21, dist32, dist43);
// TODO: formulas are not correct yet
wlocal += Tensor(dist21, force1) - Tensor(dist32, force2);
}
// reduce over all CPUs
Tensor wsum(0.0);
boost::mpi::all_reduce(*mpiWorld, (double *) &wlocal, 6, (double *) &wsum, std::plus<double>());
w += wsum;
}