chainmove.h

#pragma once

#include "move.h"
#include "bonds.h"

namespace Faunus {
namespace move {
class ChainRotationMoveBase : public Move
{
  protected:
    using Move::spc;
    std::string molname;
    size_t molid;
    double dprot;             
    double sqdispl;           
    Average<double> msqdispl; 
    bool permit_move = true;
    bool allow_small_box = false;
    int small_box_encountered = 0; 
  private:
    virtual size_t
    select_segment() = 0; 
    virtual void rotate_segment(double angle) = 0; 
    virtual void store_change(Change& change) = 0; 
    void _move(Change& change) override;
    void _accept(Change& change) override;
    void _reject(Change& change) override;

  protected:
    ChainRotationMoveBase(Space& spc, const std::string& name, const std::string& cite);
    void _from_json(const json& j) override;
    void _to_json(json& j) const override;

  public:
    double bias(Change&, double uold, double unew) override;
};

class ChainRotationMove : public ChainRotationMoveBase
{
    using TBase = ChainRotationMoveBase;

  protected:
    using TBase::spc;
    typename Space::GroupVector::iterator molecule_iter;
    std::array<size_t, 2> axis_ndx;
    std::vector<size_t> segment_ndx;

    ChainRotationMove(Space& spc, const std::string& name, const std::string& cite);

    void _from_json(const json& j) override;

  private:
    void rotate_segment(double angle) override;

    void store_change(Change& change) override;

    bool box_big_enough();
};

class CrankshaftMove : public ChainRotationMove
{
    using TBase = ChainRotationMove;

  public:
    explicit CrankshaftMove(Space& spc);

  protected:
    CrankshaftMove(Space& spc, const std::string& name, const std::string& cite);
    void _from_json(const json& j) override;

  private:
    size_t joint_max; 

    size_t select_segment() override;
};

class PivotMove : public ChainRotationMove
{
    using TBase = ChainRotationMove;

  private:
    BasePointerVector<pairpotential::HarmonicBond> bonds;

  public:
    explicit PivotMove(Space& spc);

  protected:
    PivotMove(Space& spc, const std::string& name, const std::string& cite);

    void _from_json(const json& j) override;

    size_t select_segment() override;
};

} // namespace move
} // namespace Faunus