[IMP-dev] AnglesRestraint

7 Feb 2008


      I think it would be good to have an AnglesRestraint which stores a list 
of chains and applies an AngleRestraint-like restraint to each triple in 
each chain. It is easier to set up and maintain than a whole mess of 
AngleRestraints and more efficient too.
Comments?
//! Restraint the angles between particles
/** Currently the particles can be added as chains and the angle
    of each three successive particles in the chain is restrained.
    \ingroup restraint
 */
class IMPDLLEXPORT AnglesRestraint : public Restraint
{
public:
  //! Create the angle restraint.
  /** \param[in] score_func Scoring function for the restraint.
   */
  AnglesRestraint(UnaryFunction* score_func);
  virtual ~AnglesRestraint(){}
IMP_RESTRAINT("0.5", "Daniel Russel");
//! Add a chain of particles
  /** Each three successive particles are restrained*/
  void add_chain(const Particles &ps);
//! Clear all the store chains
  void clear_chains();
protected:
    std::auto_ptr<UnaryFunction> score_func_;
    std::vector<int> chain_splits_;
};