BALL 1.5.0
vanDerWaalsSlick.h
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1// $Id: vanDerWaals.h,v 1.3 2006/05/21 17:35:26 anker Exp $
2// Molecular Mechanics: SLICK force field, modified van-der-Waals term
3
4#ifndef BALL_SCORING_COMPONENTS_VANDERWAALSSLICK_H
5#define BALL_SCORING_COMPONENTS_VANDERWAALSSLICK_H
6
12
13namespace BALL
14{
19 {
20 public:
21
24 {
27
30
32 CALCULATION__SOFTENED_LJ_POTENTIAL_LOG
33
34 };
35
36
39 {
40
42 static const String VERBOSITY;
43
45 static const String VDW_METHOD;
46
48 static const String VDW_CUT_ON;
49
51 static const String VDW_CUT_OFF;
52
55
58
59 };
60
61
62 struct Default
63 {
64
66 static const Size VERBOSITY;
67
69 static const Size VDW_METHOD;
70
72 static const float VDW_CUT_ON;
73
75 static const float VDW_CUT_OFF;
76
78 static const float VDW_SOFTENING_LIMIT;
79
82
83 };
84
85
86
89 ;
90
93 ;
94
97 ;
98
101 ;
102
104 virtual void clear()
105 ;
106
110 virtual bool setup();
111
112 void update(const vector<std::pair<Atom*, Atom*> >& /* pair_vector */);
113
117 virtual double updateScore();
118
119
120 protected:
121
122 //_
123 std::vector<LennardJones::Data> non_bonded_;
124
125 //_
126 std::vector<bool> is_hydrogen_bond_;
127
130
133
134
135 private:
136
137 //_
138 System vdw_system_;
139
140 //_
141 Molecule* vdw_receptor_;
142
143 //_
144 Molecule* vdw_ligand_;
145
146 //_
147 Size calculation_method_;
148
149 //_
150 float cut_on_vdw_;
151
152 //_
153 float cut_off_vdw_;
154
155 //_
156 float scaling_vdw_1_4_;
157
158 //_
159 float softening_limit_;
160
161 //_
162 double calculateVDWEnergy_(const AtomVector& atom_vector)
163 ;
164
165 //_
166 Size createNonBondedList_(const ForceField::PairVector& atom_pair_vector)
167 ;
168
169 //_ Verbosity of the code
170 Size verbosity_;
171
172 };
173
174}
175
176#endif // BALL_SCORING_COMPONENTS_VANDERWAALSSLICK_H
Definition: constants.h:13
std::vector< std::pair< Atom *, Atom * > > PairVector
Definition: forceField.h:99
void update(const vector< std::pair< Atom *, Atom * > > &)
virtual bool setup()
std::vector< LennardJones::Data > non_bonded_
virtual void clear()
std::vector< bool > is_hydrogen_bond_
VanDerWaalsSlick(ScoringFunction &sf)
@ CALCULATION__SOFTENED_LJ_POTENTIAL_SIMPLE
Softened Lennard-Jones 6-12 potential (simple cut)
@ CALCULATION__FULL_LJ_POTENTIAL
Full Lennard-Jones 6-12 potential.
Potential1210 hydrogen_bond_
VanDerWaalsSlick(ScoringComponent &sc)
virtual double updateScore()
static const String VDW_SOFTENING_LIMIT
static const String VDW_CUT_ON
static const String VDW_CUT_OFF
static const String LENNARD_JONES_FILE
static const String VDW_METHOD
static const String LENNARD_JONES_FILE
static const float VDW_SOFTENING_LIMIT
#define BALL_EXPORT
Definition: COMMON/global.h:50