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* @class Snapshot Snapshot.hpp "brains/Snapshot.hpp" |
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* @brief Snapshot class is a repository class for storing dynamic data during |
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* Simulation |
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< |
* Every snapshot class will contain one DataStorage for atoms and one DataStorage |
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> |
* Every snapshot class will contain one DataStorage for atoms and one DataStorage |
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* for rigid bodies. |
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*/ |
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class Snapshot { |
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public: |
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|
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< |
Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), |
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rigidbodyData(nRigidbodies), |
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currentTime_(0), |
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< |
orthoTolerance_(1e-6), |
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orthoRhombic_(0), |
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< |
chi_(0.0), |
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integralOfChiDt_(0.0), |
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< |
eta_(0.0), id_(-1), |
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< |
hasCOM_(false), hasVolume_(false), volume_(0.0) { |
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> |
Snapshot(int nAtoms, int nRigidbodies, |
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> |
int nCutoffGroups) : atomData(nAtoms), |
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> |
rigidbodyData(nRigidbodies), |
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> |
cgData(nCutoffGroups, DataStorage::dslPosition), |
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> |
currentTime_(0), |
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> |
orthoTolerance_(1e-6), |
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> |
orthoRhombic_(0), |
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> |
chi_(0.0), |
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> |
integralOfChiDt_(0.0), |
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> |
eta_(0.0), id_(-1), hasCOM_(false), |
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> |
hasVolume_(false), volume_(0.0) { |
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|
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} |
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|
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< |
Snapshot(int nAtoms, int nRigidbodies, int storageLayout) |
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< |
: atomData(nAtoms, storageLayout), |
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< |
rigidbodyData(nRigidbodies, storageLayout), |
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< |
currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), |
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< |
integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false), hasVolume_(false),volume_(0.0) { |
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< |
|
| 92 |
< |
} |
| 93 |
< |
|
| 86 |
> |
Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups, |
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> |
int storageLayout) : atomData(nAtoms, storageLayout), |
| 88 |
> |
rigidbodyData(nRigidbodies, storageLayout), |
| 89 |
> |
cgData(nCutoffGroups, DataStorage::dslPosition), |
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> |
currentTime_(0), orthoTolerance_(1e-6), |
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> |
orthoRhombic_(0), chi_(0.0), |
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> |
integralOfChiDt_(0.0), eta_(0.0), id_(-1), |
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> |
hasCOM_(false), hasVolume_(false), |
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> |
volume_(0.0) { |
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> |
} |
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> |
|
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/** Returns the id of this Snapshot */ |
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int getID() { |
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return id_; |
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COMw_ = COMw; |
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hasCOM_ = true; |
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} |
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< |
|
| 206 |
> |
|
| 207 |
> |
Vector3d getAtomPosByIindex(int iIndex) { |
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> |
#ifdef IS_MPI |
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> |
return atomIData.position[iIndex]; |
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> |
#else |
| 211 |
> |
return atomData.position[iIndex]; |
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> |
#endif |
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> |
} |
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> |
Vector3d getAtomPosByJindex(int jIndex) { |
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> |
#ifdef IS_MPI |
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> |
return atomJData.position[jIndex]; |
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> |
#else |
| 218 |
> |
return atomData.position[jIndex]; |
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> |
#endif |
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> |
} |
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> |
|
| 222 |
> |
Vector3d getCutoffGroupPosByIindex(int iIndex) { |
| 223 |
> |
#ifdef IS_MPI |
| 224 |
> |
return cgIData.position[iIndex]; |
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> |
#else |
| 226 |
> |
return cgData.position[iIndex]; |
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> |
#endif |
| 228 |
> |
} |
| 229 |
> |
Vector3d getCutoffGroupPosByJindex(int jIndex) { |
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> |
#ifdef IS_MPI |
| 231 |
> |
return cgJData.position[jIndex]; |
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> |
#else |
| 233 |
> |
return cgData.position[jIndex]; |
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> |
#endif |
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> |
} |
| 236 |
> |
|
| 237 |
|
DataStorage atomData; |
| 238 |
|
DataStorage rigidbodyData; |
| 239 |
+ |
DataStorage cgData; |
| 240 |
|
Stats statData; |
| 241 |
+ |
|
| 242 |
+ |
#ifdef IS_MPI |
| 243 |
+ |
DataStorage atomIData; |
| 244 |
+ |
DataStorage atomJData; |
| 245 |
+ |
DataStorage cgIData; |
| 246 |
+ |
DataStorage cgJData; |
| 247 |
+ |
#endif |
| 248 |
+ |
|
| 249 |
|
|
| 250 |
|
private: |
| 251 |
|
RealType currentTime_; |
