88 |
|
|
89 |
|
|
90 |
|
int usePBC; // whether we use periodic boundry conditions. |
91 |
< |
int useLJ; |
92 |
< |
int useSticky; |
91 |
> |
int useDirectionalAtoms; |
92 |
> |
int useLennardJones; |
93 |
> |
int useElectrostatics; |
94 |
|
int useCharges; |
95 |
|
int useDipoles; |
96 |
< |
int useReactionField; |
97 |
< |
int useGB; |
96 |
> |
int useSticky; |
97 |
> |
int useGayBerne; |
98 |
|
int useEAM; |
99 |
+ |
int useShapes; |
100 |
+ |
int useFLARB; |
101 |
+ |
int useReactionField; |
102 |
|
bool haveCutoffGroups; |
103 |
|
bool useInitXSstate; |
104 |
|
double orthoTolerance; |
184 |
|
SimState* getConfiguration( void ) { return myConfiguration; } |
185 |
|
|
186 |
|
void addProperty(GenericData* prop); |
187 |
< |
GenericData* getProperty(const string& propName); |
187 |
> |
GenericData* getPropertyByName(const string& propName); |
188 |
|
//vector<GenericData*>& getProperties() {return properties;} |
189 |
|
|
190 |
|
int getSeed(void) { return seed; } |