inline real InterpolationCubic::splineInterpolation(real r, const real* fn,
const real* fn2) const {
int index = static_cast<int>((r - inner) * invdelta);
if (index < 0) {
LOG4ESPP_ERROR(theLogger, "distance " << r << " out of range "
<< inner << " - " << inner + (N - 1) * delta);
index = 0;
}
else if (index >= N) {
LOG4ESPP_ERROR(theLogger, "distance " << r << " out of range "
<< inner << " - " << inner + (N - 1) * delta);
index = N-1;
}
real b = (r - radius[index]) * invdelta;
real a = 1.0 - b;
real f = a * fn[index] +
b * fn[index+1] +
((a*a*a-a)*fn2[index] +
(b*b*b-b)*fn2[index+1]) *
deltasq6;
// printf("interpoloate %f, a = %f, b = %f, fn = %f - %f, fn2 = %f - %f\n",
// r, a, b, fn[index], fn[index+1], fn2[index], fn2[index+1]);
return f;
}
void
setPotential(shared_ptr < Potential> _potential) {
if (_potential) {
potential = _potential;
} else {
LOG4ESPP_ERROR(theLogger, "NULL potential");
}
}
FixedTripleAngleListInteractionTemplate
(shared_ptr < System > _system,
shared_ptr < FixedTripleAngleList > _fixedtripleList,
shared_ptr < Potential > _potential)
: SystemAccess(_system), fixedtripleList(_fixedtripleList), potential(_potential)
{
if(! potential){
LOG4ESPP_ERROR(theLogger, "NULL potential");
}
}
inline real InterpolationAkima::splineInterpolation(real r,
const real* p0, const real* p1, const real* p2, const real* p3) const {
int index;
index = static_cast<int>((r - inner) * invdelta);
if (index < 0) {
LOG4ESPP_ERROR(theLogger, "distance " << r << " out of range "
<< inner << " - " << inner + (N - 1) * delta);
index = 0;
}
if (index >= N) {
LOG4ESPP_ERROR(theLogger, "distance " << r << " out of range "
<< inner << " - " << inner + (N - 1) * delta);
index = N-1;
}
real z = r - radius[index];
int zz2 = z*z;
return p0[index] +
p1[index] * z +
p2[index] * zz2 +
p3[index] * zz2 * z;
}
void FixedListComm::afterRecvParticles
(ParticleList &pl,InBuffer& buf) {
std::vector<longint> received, pids;
int n, l, tl;
longint pid1;
GlobalList::iterator it = globalLists.begin();
// receive the bond list
buf.read(received);
int size = received.size();
int i = 0;
while (i < size) {
// unpack the list
pid1 = received[i++];
n = received[i++];
l = received[i++];
LOG4ESPP_DEBUG(theLogger,
"recv particle " << pid1 << ", has " << n << " global pairs");
for (; n > 0; --n) {
for (tl = l; tl > 0; --tl) {
pids.push_back(received[i++]);
}
// add the bond to the global list
LOG4ESPP_DEBUG(theLogger, "received vector for pid " << pid1);
it = globalLists.insert(it, std::make_pair(pid1, pids));
pids.clear();
}
}
if (i != size) {
LOG4ESPP_ERROR(theLogger,
"recv particles might have read garbage\n");
}
LOG4ESPP_INFO(theLogger,
"received fixed particle list after receive particles");
}
