saxs/RadiusOfGyrationRestraint.h

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/**
 *  \file IMP/saxs/RadiusOfGyrationRestraint.h
 *  \brief Calculate score based on fit to SAXS profile.
 *
 *  Copyright 2007-2020 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPSAXS_RADIUS_OF_GYRATION_RESTRAINT_H
#define IMPSAXS_RADIUS_OF_GYRATION_RESTRAINT_H

#include <IMP/saxs/saxs_config.h>

#include <IMP/saxs/Profile.h>

#include <IMP/Model.h>
#include <IMP/Restraint.h>
#include <IMP/Object.h>

IMPSAXS_BEGIN_NAMESPACE

//! Calculate score based on radius of gyration, taken from saxs profile
/** \ingroup exp_restraint

 */
class IMPSAXSEXPORT RadiusOfGyrationRestraint : public Restraint {
 public:
  //! Constructor
  /**
     \param[in] particles The particles participating in the fitting score
     \param[in] exp_profile  The experimental profile used in the fitting score
     \param[in] end_q_rg The range of profile used for approximation:
      i.e. q*rg < end_q_rg. Use 1.3 for globular proteins, 0.8 for elongated
  */
  RadiusOfGyrationRestraint(const Particles& particles,
                            const Profile* exp_profile,
                            const double end_q_rg = 1.3);

  virtual double unprotected_evaluate(DerivativeAccumulator* accum)
      const IMP_OVERRIDE;
  virtual ModelObjectsTemp do_get_inputs() const IMP_OVERRIDE;
  IMP_OBJECT_METHODS(RadiusOfGyrationRestraint);

 private:
  Particles particles_;  // non-rigid bodies particles
  double exp_rg_;                // radius of gyration from experimental profile
};

IMPSAXS_END_NAMESPACE

#endif /* IMPSAXS_RADIUS_OF_GYRATION_RESTRAINT_H */