149 |
|
void setSnapshotManager(SnapshotManager* sman) { |
150 |
|
sman_ = sman; |
151 |
|
} |
152 |
+ |
|
153 |
+ |
ForceField* getForceField() { |
154 |
+ |
return forceField_; |
155 |
+ |
} |
156 |
|
|
157 |
+ |
void setForceField(ForceField* ff) { |
158 |
+ |
forceField_ = ff; |
159 |
+ |
} |
160 |
|
private: |
161 |
|
|
162 |
|
void calcNDF(); |
178 |
|
|
179 |
|
simtype fInfo; |
180 |
|
Exclude excludeList; |
181 |
+ |
ForceField* forceField_; |
182 |
|
|
175 |
– |
|
183 |
|
std::vector<Molecule*> molecules_; /**< Molecule array */ |
184 |
|
PropertyMap properties_; /** Generic Property */ |
185 |
|
SnapshotManager* sman_; /** SnapshotManager */ |