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
|
#include <BALL/SCORING/FUNCTIONS/amberEvaluation.h>
using namespace BALL;
//namespace BALL
//{
AmberEvaluation::AmberEvaluation()
throw()
{
ff_ = new AmberFF();
delete_force_field_ = true;
}
AmberEvaluation::AmberEvaluation(AmberFF& ff)
throw()
{
ff_ = &ff;
delete_force_field_ = false;
}
AmberEvaluation::AmberEvaluation(AmberFF& ff, Options& options)
throw()
{
ff_ = &ff;
options_ = options;
//ff_->setOptions(options_);
delete_force_field_ = false;
}
AmberEvaluation::~AmberEvaluation()
throw()
{
if (delete_force_field_)
delete ff_;
}
//}
|
