| 77 |
|
/** |
| 78 |
|
* @class SimInfo SimInfo.hpp "brains/SimInfo.hpp" |
| 79 |
|
* @brief One of the heavy weight classes of OOPSE, SimInfo maintains a list of molecules. |
| 80 |
< |
* The Molecule class maintains all of the concrete objects |
| 81 |
< |
* (atoms, bond, bend, torsions, rigid bodies, cutoff groups, constrains). |
| 82 |
< |
* In both the single and parallel versions, atoms and |
| 83 |
< |
* rigid bodies have both global and local indices. The local index is |
| 84 |
< |
* not relevant to molecules or cutoff groups. |
| 85 |
< |
*/ |
| 80 |
> |
* The Molecule class maintains all of the concrete objects |
| 81 |
> |
* (atoms, bond, bend, torsions, inversions, rigid bodies, cutoff groups, |
| 82 |
> |
* constraints). In both the single and parallel versions, atoms and |
| 83 |
> |
* rigid bodies have both global and local indices. The local index is |
| 84 |
> |
* not relevant to molecules or cutoff groups. |
| 85 |
> |
*/ |
| 86 |
|
class SimInfo { |
| 87 |
|
public: |
| 88 |
|
typedef std::map<int, Molecule*>::iterator MoleculeIterator; |
| 171 |
|
return nTorsions_; |
| 172 |
|
} |
| 173 |
|
|
| 174 |
+ |
/** Returns the number of local torsions */ |
| 175 |
+ |
unsigned int getNInversions() { |
| 176 |
+ |
return nInversions_; |
| 177 |
+ |
} |
| 178 |
|
/** Returns the number of local rigid bodies */ |
| 179 |
|
unsigned int getNRigidBodies() { |
| 180 |
|
return nRigidBodies_; |
| 527 |
|
std::vector<MoleculeStamp*> moleculeStamps_; /**< molecule stamps array */ |
| 528 |
|
|
| 529 |
|
//number of local objects |
| 530 |
< |
int nAtoms_; /**< number of atoms in local processor */ |
| 531 |
< |
int nBonds_; /**< number of bonds in local processor */ |
| 532 |
< |
int nBends_; /**< number of bends in local processor */ |
| 533 |
< |
int nTorsions_; /**< number of torsions in local processor */ |
| 534 |
< |
int nRigidBodies_; /**< number of rigid bodies in local processor */ |
| 535 |
< |
int nIntegrableObjects_; /**< number of integrable objects in local processor */ |
| 536 |
< |
int nCutoffGroups_; /**< number of cutoff groups in local processor */ |
| 537 |
< |
int nConstraints_; /**< number of constraints in local processors */ |
| 530 |
> |
int nAtoms_; /**< number of atoms in local processor */ |
| 531 |
> |
int nBonds_; /**< number of bonds in local processor */ |
| 532 |
> |
int nBends_; /**< number of bends in local processor */ |
| 533 |
> |
int nTorsions_; /**< number of torsions in local processor */ |
| 534 |
> |
int nInversions_; /**< number of inversions in local processor */ |
| 535 |
> |
int nRigidBodies_; /**< number of rigid bodies in local processor */ |
| 536 |
> |
int nIntegrableObjects_; /**< number of integrable objects in local processor */ |
| 537 |
> |
int nCutoffGroups_; /**< number of cutoff groups in local processor */ |
| 538 |
> |
int nConstraints_; /**< number of constraints in local processors */ |
| 539 |
|
|
| 540 |
|
simtype fInfo_; /**< A dual struct shared by c++/fortran which indicates the atom types in simulation*/ |
| 541 |
|
Exclude exclude_; |
