BALL 1.5.0
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peptideCapProcessor.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_STRUCTURE_PEPTIDECAPPROCESSOR_H
6#define BALL_STRUCTURE_PEPTIDECAPPROCESSOR_H
7
8#ifndef BALL_COMMON_H
9# include <BALL/common.h>
10#endif
11
12#ifndef BALL_CONCEPT_COMPOSITE_H
14#endif
15
16#ifndef BALL_MATHS_VECTOR3_H
17# include <BALL/MATHS/vector3.h>
18#endif
19
20#ifndef BALL_KERNEL_RESIDUE_H
21# include <BALL/KERNEL/residue.h>
22#endif
23
24#ifndef BALL_KERNEL_CHAIN_H
25# include <BALL/KERNEL/chain.h>
26#endif
27
28#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
30#endif
31
32namespace BALL
33{
34
43 : public UnaryProcessor<Chain>
44 {
45 public:
46
52
56 virtual Processor::Result operator() (Chain& chain);
58
59 protected:
60
61 //function to compute the distance of the cap atoms and the last residue
62 float computeDistance(std::vector<Atom*>& a, std::vector<Atom*>& b);
63
64 //function to optimize cap position by rotation
65 void optimizeCapPosition(Chain& chain, bool start);
66 };
67
68} //namespace BALL
69
70#endif // BALL_STRUCTURE_PEPTIDECAPPROCESSOR_H
This processor adds ACE-N and NME-C caps to proteins.
PeptideCapProcessor()
Default constructor.
float computeDistance(std::vector< Atom * > &a, std::vector< Atom * > &b)
void optimizeCapPosition(Chain &chain, bool start)
#define BALL_EXPORT