1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
|
#include <BALL/SCORING/FUNCTIONS/forceFieldEvaluation.h>
using namespace BALL;
//namespace BALL
//{
ForceFieldEvaluation::ForceFieldEvaluation()
throw()
: EnergeticEvaluation(),
ff_(new ForceField()),
delete_force_field_(true)
{
}
ForceFieldEvaluation::ForceFieldEvaluation(ForceField& ff)
throw()
: EnergeticEvaluation(),
ff_(&ff),
delete_force_field_(false)
{
}
ForceFieldEvaluation::~ForceFieldEvaluation()
throw()
{
if (delete_force_field_) delete ff_;
}
void ForceFieldEvaluation::setForceField(ForceField& ff)
throw()
{
ff_ = &ff;
delete_force_field_ = false;
}
void ForceFieldEvaluation::setOptions(const Options& options)
throw()
{
options_ = options;
}
ForceField& ForceFieldEvaluation::getForceField()
throw()
{
return *ff_;
}
const ForceField& ForceFieldEvaluation::getForceField() const
throw()
{
return *ff_;
}
Options& ForceFieldEvaluation::getOptions()
throw()
{
return options_;
}
const Options& ForceFieldEvaluation::getOptions() const
throw()
{
return options_;
}
std::vector < ConformationSet::Conformation > ForceFieldEvaluation::operator () (ConformationSet& conformations)
{
std::vector < ConformationSet::Conformation > result;
if (!ff_) return result;
System S = conformations.getSystem();
ff_->setup(S);
for (int i = 0; i < (int)conformations.size(); i++)
{
conformations[i].applySnapShot(S);
ff_->updateEnergy();
float energy = ff_->getEnergy();
ConformationSet::Conformation current_conf(i, energy);
result.push_back(current_conf);
}
return result;
}
//}
|
