double
get_diffusion_coefficient(const algebra::Vector3Ds &displacements,
double dt) {
algebra::Vector3D Ds;
for (unsigned int i=0; i< 3; ++i) {
Ds[i]= get_diffusion_coefficient(displacements.begin(),
displacements.end(), i, dt);
}
IMP_LOG_TERSE( "Diffusion coefficients are " << Ds << std::endl);
int len=displacements.size()/2;
algebra::Vector3D Ds0;
for (unsigned int i=0; i< 3; ++i) {
Ds0[i]= get_diffusion_coefficient(displacements.begin(),
displacements.begin()+len, i, dt);
}
algebra::Vector3D Ds1;
for (unsigned int i=0; i< 3; ++i) {
Ds1[i]= get_diffusion_coefficient(displacements.begin()+len,
displacements.end(), i, dt);
}
IMP_LOG_TERSE( "Partial coefficients are " << Ds0 << " and "
<< Ds1 << std::endl);
return std::accumulate(Ds1.coordinates_begin(),
Ds1.coordinates_end(), 0.0)/3.0;
}
IMPMULTIFIT_BEGIN_NAMESPACE
ProbabilisticAnchorGraph::ProbabilisticAnchorGraph(
algebra::Vector3Ds anchor_positions)
:Object("ProbabilisticAnchorGraph%1%") {
GVertex u;
for(unsigned int i=0; i<anchor_positions.size(); i++) {
u = boost::add_vertex(g_);
id2node_.push_back(u);
}
positions_.insert(positions_.end(),anchor_positions.begin(),
anchor_positions.end());
}