/** * \file CentroidOfRefined.cpp * \brief CentroidOf a the refined particles with a sphere. * * Copyright 2007-2010 IMP Inventors. All rights reserved. */ #include "IMP/core/CentroidOfRefined.h" #include "IMP/core/XYZR.h" #include "IMP/core/FixedRefiner.h" #include "IMP/core/SingletonConstraint.h" #include "IMP/core/DerivativesToRefined.h" IMPCORE_BEGIN_NAMESPACE CentroidOfRefined ::CentroidOfRefined(Refiner *r, FloatKey weight, FloatKeys ks): refiner_(r), ks_(ks), w_(weight) { } void CentroidOfRefined::apply(Particle *p) const { ParticlesTemp ps = refiner_->get_refined(p); unsigned int n= ps.size(); double tw=0; if (w_ != FloatKey()) { for (unsigned int i=0; i< n; ++i) { tw+= ps[i]->get_value(w_); } } else { tw=1; } for (unsigned int j=0; j< ks_.size(); ++j) { double v=0; for (unsigned int i=0; i< n; ++i) { double w; if (w_ != FloatKey()) { w= ps[i]->get_value(w_)/tw; } else { w= Float(1.0)/n; } v += ps[i]->get_value(ks_[j])*w; } p->set_value(ks_[j], v); } } IMP_SINGLETON_MODIFIER_FROM_REFINED(CentroidOfRefined, refiner_); IMP_SUMMARY_DECORATOR_DEF(Centroid, XYZ, XYZs, SingletonModifier *mod = new CentroidOfRefined(ref, FloatKey(), XYZ::get_xyz_keys())); IMPCORE_END_NAMESPACE