44 |
|
class Stats{ |
45 |
|
public: |
46 |
|
enum StatsIndex { |
47 |
< |
BEGININDEX = 0, |
47 |
> |
BEGININDEX = 0, //internal use |
48 |
|
TOTALENERGY = BEGININDEX, |
49 |
|
TOTALPOTENTIAL, |
50 |
|
TOTALKINETIC, |
55 |
|
ROTATIONALKINETIC, |
56 |
|
VANDERWAALS, |
57 |
|
ELECTROSTATIC, |
58 |
< |
OTHER, |
58 |
> |
OTHERPOTENTIAL, |
59 |
|
BOND, |
60 |
|
BEND, |
61 |
|
DIHEDRAL, |
62 |
|
IMPROPER, |
63 |
< |
ENDINDEX |
63 |
> |
ENDINDEX //internal use |
64 |
|
}; |
65 |
|
|
66 |
|
const double& operator [](StatsIndex index) const { |
71 |
|
return data_[static_cast<int>(index)]; |
72 |
|
} |
73 |
|
|
74 |
< |
static const std::string getTitle(StatsIndex index) const{ |
74 |
> |
static std::string getTitle(StatsIndex index) { |
75 |
|
return title_[static_cast<int>(index)]; |
76 |
|
} |
77 |
|
|