| 54 |
|
SC::SC() : name_("SC"), initialized_(false), forceField_(NULL), |
| 55 |
|
scRcut_(0.0), np_(3000) {} |
| 56 |
|
|
| 57 |
+ |
SC::~SC() { |
| 58 |
+ |
initialized_ = false; |
| 59 |
+ |
|
| 60 |
+ |
map<pair<AtomType*, AtomType*>, SCInteractionData>::iterator it; |
| 61 |
+ |
for (it = MixingMap.begin(); it != MixingMap.end(); ++it) { |
| 62 |
+ |
SCInteractionData mixer = (*it).second; |
| 63 |
+ |
delete mixer.V; |
| 64 |
+ |
delete mixer.phi; |
| 65 |
+ |
} |
| 66 |
+ |
|
| 67 |
+ |
MixingMap.clear(); |
| 68 |
+ |
SCMap.clear(); |
| 69 |
+ |
SClist.clear(); |
| 70 |
+ |
} |
| 71 |
+ |
|
| 72 |
|
RealType SC::getM(AtomType* atomType1, AtomType* atomType2) { |
| 73 |
|
SuttonChenAdapter sca1 = SuttonChenAdapter(atomType1); |
| 74 |
|
SuttonChenAdapter sca2 = SuttonChenAdapter(atomType2); |
