AVNetworkRestraint.h

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#ifndef IMPBFF_AVNETWORKRESTRAINT_H
#define IMPBFF_AVNETWORKRESTRAINT_H
 
#include <IMP/bff/bff_config.h>
#include <IMP/score_functor/distance_pair_score_macros.h>
 
#include <IMP/Model.h>
#include <IMP/Restraint.h>
#include <IMP/Object.h>
#include <IMP/Pointer.h>
#include <IMP/atom/Hierarchy.h>
#include <IMP/UnaryFunction.h>
 
#include <IMP/bff/AV.h>
#include <IMP/bff/internal/FPSReaderWriter.h>
#include <IMP/bff/internal/json.h>
 
#include <vector>
#include <algorithm>
 
IMPBFF_BEGIN_NAMESPACE
 
 
 
class IMPBFFEXPORT AVNetworkRestraint : public IMP::Restraint {
 
private:
 
    int n_samples = 50000;
 
    std::map<std::string, IMP::bff::AV*> avs_{};
    
    IMP::ParticleIndexes av_pi_;
 
    IMP::ParticleIndexes model_ps_;
 
    std::map<std::string, AVPairDistanceMeasurement> distances_;
 
 
    std::map<std::string, IMP::bff::AV*> create_av_decorated_particles(
            nlohmann::json used_positions,
            const IMP::core::Hierarchy &hier);
 
    IMP::bff::AV* get_av(std::string name) const;
 
public:
 
    AVNetworkRestraint(
        const IMP::core::Hierarchy &hier,
        std::string fps_json_fn,
        std::string name = "AVNetworkRestraint%1%",
        std::string score_set = "",
        int n_samples = 50000
    );
 
    double get_probability() const {
        return exp(-unprotected_evaluate(nullptr));
    }
 
    const IMP::bff::AVs get_used_avs();
 
    const std::map<std::string, AVPairDistanceMeasurement> get_used_distances(){
        return distances_;
    }
 
    double get_model_distance(
            std::string position1_name,
            std::string position2_name,
            double forster_radius,
            int distance_type
    ) const;
 
 
    ParticleIndexes const get_indexes(){
        return av_pi_;
    }
 
    virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum) const override;
 
    virtual IMP::ModelObjectsTemp do_get_inputs() const override;
 
    void show(std::ostream &out) const {out << "AVNetwork restraint";}
 
    IMP_OBJECT_METHODS(AVNetworkRestraint)
 
};
 
 
IMPBFF_END_NAMESPACE
 
 
#endif //IMPBFF_AVNETWORKRESTRAINT_H