41 |
|
|
42 |
|
if (!isInit_) { |
43 |
|
init(); |
44 |
< |
isInit_ = false; |
44 |
> |
isInit_ = true; |
45 |
|
} |
46 |
|
|
47 |
|
} |
48 |
|
|
49 |
|
void Stats::init() { |
50 |
|
|
51 |
< |
title_[TIME] = "Time"; |
52 |
< |
title_[TOTAL_ENERGY] = "Total Energy"; |
53 |
< |
title_[POTENTIAL_ENERGY] = "Potential Energy"; |
54 |
< |
title_[KINETIC_ENERGY] = "Kinetic Energy"; |
55 |
< |
title_[TEMPERATURE] = "Temperature"; |
56 |
< |
title_[PRESSURE] = "Pressure"; |
57 |
< |
title_[VOLUME] = "Volume" |
58 |
< |
title_[CONSERVED_QUANTITY] = "Conserved Quantity"; |
59 |
< |
title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic"; |
60 |
< |
title_[ROTATIONAL_KINETIC] = "Rotational Kinetic"; |
61 |
< |
title_[LONG_RANGE_POTENTIAL] = "Long Range Potential"; |
62 |
< |
title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential"; |
63 |
< |
title_[VANDERWAALS_POTENTIAL] = "van der waals Potential"; |
64 |
< |
title_[BOND_POTENTIAL] = "Bond Potential"; |
65 |
< |
title_[BEND_POTENTIAL] = "Bend Potential"; |
66 |
< |
title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential"; |
67 |
< |
title_[IMPROPER_POTENTIAL] = "Improper Potential"; |
68 |
< |
title_[VRAW] = "Raw Potential"; |
69 |
< |
title_[VHARM] = "Harmonic Potential"; |
51 |
> |
Stats::title_[TIME] = "Time"; |
52 |
> |
Stats::title_[TOTAL_ENERGY] = "Total Energy"; |
53 |
> |
Stats::title_[POTENTIAL_ENERGY] = "Potential Energy"; |
54 |
> |
Stats::title_[KINETIC_ENERGY] = "Kinetic Energy"; |
55 |
> |
Stats::title_[TEMPERATURE] = "Temperature"; |
56 |
> |
Stats::title_[PRESSURE] = "Pressure"; |
57 |
> |
Stats::title_[VOLUME] = "Volume"; |
58 |
> |
Stats::title_[CONSERVED_QUANTITY] = "Conserved Quantity"; |
59 |
> |
Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic"; |
60 |
> |
Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic"; |
61 |
> |
Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential"; |
62 |
> |
Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential"; |
63 |
> |
Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential"; |
64 |
> |
Stats::title_[BOND_POTENTIAL] = "Bond Potential"; |
65 |
> |
Stats::title_[BEND_POTENTIAL] = "Bend Potential"; |
66 |
> |
Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential"; |
67 |
> |
Stats::title_[IMPROPER_POTENTIAL] = "Improper Potential"; |
68 |
> |
Stats::title_[VRAW] = "Raw Potential"; |
69 |
> |
Stats::title_[VHARM] = "Harmonic Potential"; |
70 |
|
|
71 |
< |
units_[TIME] = "fs"; |
72 |
< |
units_[TOTAL_ENERGY] = "kcal/mol"; |
73 |
< |
units_[POTENTIAL_ENERGY] = "kcal/mol"; |
74 |
< |
units_[KINETIC_ENERGY] = "kcal/mol"; |
75 |
< |
units_[TEMPERATURE] = "K"; |
76 |
< |
units_[PRESSURE] = "atm"; |
77 |
< |
units_[VOLUME] = "A^3" |
78 |
< |
units_[CONSERVED_QUANTITY] = "kcal/mol"; |
79 |
< |
units_[TRANSLATIONAL_KINETIC] = "kcal/mol"; |
80 |
< |
units_[ROTATIONAL_KINETIC] = "kcal/mol"; |
81 |
< |
units_[LONG_RANGE_POTENTIAL] = "kcal/mol"; |
82 |
< |
units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; |
83 |
< |
units_[VANDERWAALS_POTENTIAL] = "kcal/mol"; |
84 |
< |
units_[BOND_POTENTIAL] = "kcal/mol"; |
85 |
< |
units_[BEND_POTENTIAL] = "kcal/mol"; |
86 |
< |
units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; |
87 |
< |
units_[IMPROPER_POTENTIAL] = "kcal/mol"; |
88 |
< |
units_[VRAW] = "kcal/mol"; |
89 |
< |
units_[VHARM] = "kcal/mol"; |
71 |
> |
Stats::units_[TIME] = "fs"; |
72 |
> |
Stats::units_[TOTAL_ENERGY] = "kcal/mol"; |
73 |
> |
Stats::units_[POTENTIAL_ENERGY] = "kcal/mol"; |
74 |
> |
Stats::units_[KINETIC_ENERGY] = "kcal/mol"; |
75 |
> |
Stats::units_[TEMPERATURE] = "K"; |
76 |
> |
Stats::units_[PRESSURE] = "atm"; |
77 |
> |
Stats::units_[VOLUME] = "A^3"; |
78 |
> |
Stats::units_[CONSERVED_QUANTITY] = "kcal/mol"; |
79 |
> |
Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol"; |
80 |
> |
Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol"; |
81 |
> |
Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol"; |
82 |
> |
Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; |
83 |
> |
Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol"; |
84 |
> |
Stats::units_[BOND_POTENTIAL] = "kcal/mol"; |
85 |
> |
Stats::units_[BEND_POTENTIAL] = "kcal/mol"; |
86 |
> |
Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; |
87 |
> |
Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol"; |
88 |
> |
Stats::units_[VRAW] = "kcal/mol"; |
89 |
> |
Stats::units_[VHARM] = "kcal/mol"; |
90 |
|
} |
91 |
|
|
92 |
|
} |