sketcherMinimizerConstraintInteraction.h

/*
 *  sketcherMinimizerConstraintInteraction.h
 *
 *  Created by Nicola Zonta on 7/02/2019.
 *   Copyright Schrodinger, LLC. All rights reserved.
 *
 */

#ifndef sketcherMINIMIZERCONSTRAINTINTERACTION
#define sketcherMINIMIZERCONSTRAINTINTERACTION

#include "sketcherMinimizerInteraction.h"

static const float CONSTRAINT_SCALE = .5f;
/* force field bond stretches */
class sketcherMinimizerConstraintInteraction
    : public sketcherMinimizerInteraction
{
  public:
    sketcherMinimizerConstraintInteraction(
        sketcherMinimizerAtom* at1, const sketcherMinimizerPointF& position)
        : sketcherMinimizerInteraction(at1, at1), origin(position)
    {
        k = CONSTRAINT_SCALE;
    }
    ~sketcherMinimizerConstraintInteraction() override = default;

    /* calculate the energy of the interaction */
    void energy(float& e) override
    {
        e += k * sketcherMinimizerMaths::squaredDistance(atom1->coordinates,
                                                         origin);
    }

    /* calculate the forces and apply them */
    void score(float& totalE, bool = false) override { energy(totalE); }

  private:
    sketcherMinimizerPointF origin;
};

#endif // sketcherMINIMIZERCONSTRAINTINTERACTION