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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_PEPTIDECAPPROCESSOR_H
#define BALL_STRUCTURE_PEPTIDECAPPROCESSOR_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_CONCEPT_COMPOSITE_H
# include <BALL/CONCEPT/composite.h>
#endif
#ifndef BALL_MATHS_VECTOR3_H
# include <BALL/MATHS/vector3.h>
#endif
#ifndef BALL_KERNEL_RESIDUE_H
# include <BALL/KERNEL/residue.h>
#endif
#ifndef BALL_KERNEL_CHAIN_H
# include <BALL/KERNEL/chain.h>
#endif
#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
# include <BALL/STRUCTURE/atomBijection.h>
#endif
namespace BALL
{
/** Processor for adding caps to proteins
\ingroup StructureMiscellaneous
*/
/** \brief This processor adds ACE-N and NME-C caps to proteins.
*/
class BALL_EXPORT PeptideCapProcessor
: public UnaryProcessor<Chain>
{
public:
/** @name Constructors */
//@{
/// Default constructor
PeptideCapProcessor();
//@}
/** @name Processor-related methods */
//@{
/// ()-operator
virtual Processor::Result operator() (Chain& chain);
//@}
protected:
//function to compute the distance of the cap atoms and the last residue
float computeDistance(std::vector<Atom*>& a, std::vector<Atom*>& b);
//function to optimize cap position by rotation
void optimizeCapPosition(Chain& chain, bool start);
};
} //namespace BALL
#endif // BALL_STRUCTURE_PEPTIDECAPPROCESSOR_H
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