/** * \file IMP/domino/utility.h * \brief Functions to get report statistics about the used attributes. * * Copyright 2007-2013 IMP Inventors. All rights reserved. */ #ifndef IMPDOMINO_UTILITY_H #define IMPDOMINO_UTILITY_H #include #include "Assignment.h" #include "Subset.h" #include "particle_states.h" #include #include #include #include #include #include #include #include #ifdef IMP_DOMINO_USE_IMP_RMF #include #endif IMPKERNEL_BEGIN_NAMESPACE class Model; class Particle; IMPKERNEL_END_NAMESPACE IMPDOMINO_BEGIN_NAMESPACE class AssignmentsTable; class AssignmentContainer; class SubsetFilterTable; /** \name Debug tools We provide a number of different functions for helpering optimize and understand domino-based sampling. These functions are expose part of the implementation and are liable to change without notice. @{ */ class ParticleStatesTable; /** Load the appropriate state for each particle in a Subset. */ IMPDOMINOEXPORT void load_particle_states(const Subset &s, const Assignment &ss, const ParticleStatesTable *pst); /** Return a list of all restraints from rs that - do not depend on any particle in pst->get_particles() that is not in s The dependency graph is passed for efficiency. */ IMPDOMINOEXPORT RestraintsTemp get_restraints(const Subset &s, const ParticleStatesTable *pst, const DependencyGraph &dg, RestraintSet *rs); /** @} */ /** If the passed particles are all contained in the Subset and are not contained any of the Subsets in excluded, then return a a list of indices given the location of each passed particle in the passed subset. That is \code particles[i]==subset[returned[i]]; \endcode Otherwise return an empty list. This function is designed to be used for implementing SubsetFilterTable classes. */ IMPDOMINOEXPORT Ints get_index(const ParticlesTemp &particles, const Subset &subset, const Subsets &excluded); /** All of the passed particles are not contained in an ofthe Subsets in excluded, then return a a list of indices given the location of each passed particle in the passed subset or -1 if it is missing. This function is designed to be used for implementing SubsetFilterTable classes. */ IMPDOMINOEXPORT Ints get_partial_index(const ParticlesTemp &particles, const Subset &subset, const Subsets &excluded); /** Return the list of interactions implied by the passed balls given the allowed positions specified by the ParticleStatesTable. */ IMPDOMINOEXPORT ParticlePairsTemp get_possible_interactions(const ParticlesTemp &ps, double max_distance, ParticleStatesTable *pst); //! Return an embedding for an assignment IMPDOMINOEXPORT algebra::VectorKD get_embedding(const Subset &s, const Assignment &a, ParticleStatesTable *pst); //! Return the nearest assignment from an embedding IMPDOMINOEXPORT Assignment get_nearest_assignment(const Subset &s, const algebra::VectorKD &embedding, ParticleStatesTable *pst); /** Return a distance between two assignments if they are less than a threshold. The distance returned is the l2 norm on the distances between each state as given by the corresponding metric. If no metric is passed, then the l2 norm on the embedding is used. \unstable{get_distance_if_close} */ inline double get_distance_if_smaller_than(const Subset &s, const Assignment &a, const Assignment &b, ParticleStatesTable *pst, const statistics::Metrics &metrics, double max) { IMP_USAGE_CHECK(a.size()==b.size(), "Dimensions of embeddings don't match."); double d=0; for (unsigned int i=0; i< a.size(); ++i) { double cur; if (!metrics.empty() && metrics[i]) { cur= square(metrics[i]->get_distance(a[i], b[i])); } else { algebra::VectorKD ea = pst->get_particle_states(s[i])->get_embedding(a[i]); algebra::VectorKD eb = pst->get_particle_states(s[i])->get_embedding(b[i]); cur= (ea-eb).get_squared_magnitude(); } d+= cur; if (d > square(max)) { IMP_LOG_VERBOSE( "Returning " << std::sqrt(d) << " > " << max << " for " << a << " and " << b << std::endl); return std::sqrt(d); } } IMP_LOG_VERBOSE( "Distance between " << a << " and " << b << " is " << std::sqrt(d) << std::endl); return std::sqrt(d); } IMPDOMINO_END_NAMESPACE #endif /* IMPDOMINO_UTILITY_H */