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|
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/** |
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* @class SimCreator SimCreator.hpp "brains/SimCreator.hpp" |
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< |
* @brief SimCreator is an abstract factory which is responsible for setting up the simulation. |
48 |
> |
* @brief |
49 |
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*/ |
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class SimCreator { |
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public: |
52 |
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|
53 |
+ |
/** |
54 |
+ |
* Setup Simulation |
55 |
+ |
* @return a pointer to SimInfo |
56 |
+ |
* @param mdfile the meta-data file name |
57 |
+ |
*/ |
58 |
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SimInfo* createSim(char* mdfile); |
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|
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protected: |
56 |
– |
|
57 |
– |
void parseFile(char* mdfile, MakeStamps* stamps, Globals* globals); |
61 |
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|
62 |
+ |
/** |
63 |
+ |
* Parses the meta-data file |
64 |
+ |
* @param mdfile |
65 |
+ |
* @param stamps |
66 |
+ |
* @param globals |
67 |
+ |
*/ |
68 |
+ |
void parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* globals); |
69 |
+ |
|
70 |
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#ifdef IS_MPI |
71 |
+ |
/** |
72 |
+ |
* Divide the molecules among the processors |
73 |
+ |
*/ |
74 |
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void divideMolecules(); |
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#endif //is_mpi |
62 |
– |
|
63 |
– |
virtual Molecule* createMolecule(); |
76 |
|
|
77 |
< |
void setGlobalIndices(); |
77 |
> |
/** create the molecules belong to current processor*/ |
78 |
> |
virtual void createMolecules(); |
79 |
> |
|
80 |
> |
/** Sets the global index for atoms, rigidbodies and cutoff groups */ |
81 |
> |
void setGlobalIndex(); |
82 |
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|
83 |
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private: |
84 |
< |
void compList(MakeStamps* stamps,SimInfo* info) ; |
84 |
> |
|
85 |
> |
/** Extracts the molecules stamps and adds them into SimInfo class */ |
86 |
> |
void compList(MakeStamps* stamps, Globals* globals, |
87 |
> |
std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ; |
88 |
> |
|
89 |
> |
/** Initialize fortran, mainly set the cutoff radius and setup*/ |
90 |
> |
void initFortran(SimInfo* info); |
91 |
> |
|
92 |
> |
std::string mdFileName_; //save the meta-data file name which may be used later |
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}; |
94 |
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|
95 |
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} //end namespace oopse |