| 130 |
|
Molecule* nextMolecule(std::vector<Molecule*>::iterator& i); |
| 131 |
|
|
| 132 |
|
/** Returns the number of degrees of freedom */ |
| 133 |
< |
int getNDF() { |
| 133 |
> |
int getNdf() { |
| 134 |
|
return ndf_; |
| 135 |
|
} |
| 136 |
|
|
| 137 |
|
/** Returns the number of raw degrees of freedom */ |
| 138 |
< |
int getNDFRaw() { |
| 138 |
> |
int getNdfRaw() { |
| 139 |
|
return ndfRaw_; |
| 140 |
|
} |
| 141 |
|
|
| 142 |
|
/** Returns the number of translational degrees of freedom */ |
| 143 |
< |
int getNDFTrans() { |
| 143 |
> |
int getNdfTrans() { |
| 144 |
|
return ndfTrans_; |
| 145 |
|
} |
| 146 |
|
|
| 175 |
|
int* getExcludeList() { |
| 176 |
|
return exclude_.getExcludeList(); |
| 177 |
|
} |
| 178 |
+ |
|
| 179 |
+ |
Vector3d getComVel(); |
| 180 |
|
|
| 181 |
+ |
Vector3d getCom(); |
| 182 |
+ |
|
| 183 |
+ |
int getSeed() { |
| 184 |
+ |
return seed_; |
| 185 |
+ |
} |
| 186 |
+ |
|
| 187 |
+ |
void setSeed(int seed) { |
| 188 |
+ |
seed_ = seed; |
| 189 |
+ |
} |
| 190 |
+ |
|
| 191 |
|
private: |
| 192 |
|
|
| 193 |
< |
void calcNDF(); |
| 194 |
< |
void calcNDFRaw(); |
| 195 |
< |
void calcNDFTrans(); |
| 193 |
> |
void calcNdf(); |
| 194 |
> |
void calcNdfRaw(); |
| 195 |
> |
void calcNdfTrans(); |
| 196 |
|
|
| 197 |
|
void addExcludePairs(Molecule* mol); |
| 198 |
|
void removeExcludePairs(Molecule* mol); |
| 220 |
|
|
| 221 |
|
std::vector<std::pair<MoleculeStamp*, int> > moleculeStamps_; |
| 222 |
|
Globals* globals_; |
| 223 |
+ |
|
| 224 |
+ |
int seed_; |
| 225 |
|
}; |
| 226 |
|
|
| 227 |
|
} //namespace oopse |
