BALL 1.5.0
Loading...
Searching...
No Matches
residueTorsions.h
Go to the documentation of this file.
1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5// Molecular Mechanics Parameter: class describing the ResidueTorsions section of a parameter file
6
7#ifndef BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
8#define BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
9
10#ifndef BALL_FORMAT_PARAMETERSECTION_H
12#endif
13
14#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
16#endif
17
18namespace BALL
19{
33 : public ParameterSection
34 {
35 public:
36
40
44 {
50
51 Data(const String& name, const String& A, const String& B, const String& C, const String& D)
52 : residue_name(name),
53 atom_name_A(A),
54 atom_name_B(B),
55 atom_name_C(C),
56 atom_name_D(D)
57 {
58 }
59
61 : residue_name(""),
62 atom_name_A(""),
63 atom_name_B(""),
64 atom_name_C(""),
65 atom_name_D("")
66 {
67 }
68
69 bool operator == (const Data& data) const;
70 bool operator != (const Data& data) const;
71 };
72
74
77
81
84 virtual ~ResidueTorsions() ;
85
88 virtual void clear() ;
89
91
94
100 virtual bool extractSection(ForceFieldParameters& parameters, const String& section_name);
101
103 virtual bool extractSection(Parameters& parameters, const String& section_name);
104
107 Size getNumberOfResidueTorsions(const String& residue_name) const;
108
115 bool assignTorsion(const String& name, Position i, Data& torsion) const;
116
120 (const String& residue, const String& atom_A, const String& atom_B,
121 const String& atom_C, const String& atom_D) const;
122
124
125 protected:
126
127 /*_ Contains arrays of ResidueTorsions.
128 All torsions for a given residue name are collected in
129 a vector and accessed via the residue name through a StringHashMap.
130 */
132
133 /*_ Hash set of all torsion identifiers.
134 This hash set contains all entries in the form of strings.
135 It is used by \Ref{hasTorsion}.
136 */
138 };
139} // namespace BALL
140
141#endif // BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
bool hasTorsion(const String &residue, const String &atom_A, const String &atom_B, const String &atom_C, const String &atom_D) const
StringHashMap< vector< Data > > torsions_
bool assignTorsion(const String &name, Position i, Data &torsion) const
Size getNumberOfResidueTorsions(const String &residue_name) const
virtual bool extractSection(Parameters &parameters, const String &section_name)
virtual ~ResidueTorsions()
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
HashSet< String > all_torsions_
virtual void clear()
Data(const String &name, const String &A, const String &B, const String &C, const String &D)
#define BALL_EXPORT