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peptideCapProcessor.h
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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
{
class BALL_EXPORT PeptideCapProcessor
: public UnaryProcessor<Chain>
{
public:
PeptideCapProcessor();
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
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomBijection.h
chain.h
BALL::Chain
Definition chain.h:32
BALL::PeptideCapProcessor::PeptideCapProcessor
PeptideCapProcessor()
Default constructor.
BALL::PeptideCapProcessor::computeDistance
float computeDistance(std::vector< Atom * > &a, std::vector< Atom * > &b)
BALL::PeptideCapProcessor::optimizeCapPosition
void optimizeCapPosition(Chain &chain, bool start)
BALL::Processor::Result
int Result
Definition processor.h:36
BALL::UnaryProcessor< Chain >::start
virtual bool start()
Definition processor.h:92
BALL::UnaryProcessor< Chain >::UnaryProcessor
UnaryProcessor()
Definition processor.h:69
common.h
composite.h
BALL
Definition constants.h:13
residue.h
vector3.h