61 |
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#include "UseTheForce/ForceField.hpp" |
62 |
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#include "utils/PropertyMap.hpp" |
63 |
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#include "utils/LocalIndexManager.hpp" |
64 |
< |
#include "selection/SelectionManager.hpp" |
64 |
> |
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65 |
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//another nonsense macro declaration |
66 |
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#define __C |
67 |
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#include "brains/fSimulation.h" |
71 |
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//forward decalration |
72 |
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class SnapshotManager; |
73 |
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class Molecule; |
74 |
< |
|
74 |
> |
class SelectionManager; |
75 |
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/** |
76 |
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* @class SimInfo SimInfo.hpp "brains/SimInfo.hpp" |
77 |
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* @brief As one of the heavy weight class of OOPSE, SimInfo |
413 |
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SelectionManager* getSelectionManager() { |
414 |
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return selectMan_; |
415 |
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} |
416 |
+ |
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417 |
+ |
/** Returns the unique atom types of local processor in an array */ |
418 |
+ |
std::set<AtomType*> getUniqueAtomTypes(); |
419 |
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420 |
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friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
421 |
+ |
|
422 |
+ |
void getCutoff(double& rcut, double& rsw); |
423 |
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|
424 |
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private: |
425 |
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|
421 |
– |
|
422 |
– |
/** Returns the unique atom types of local processor in an array */ |
423 |
– |
std::set<AtomType*> getUniqueAtomTypes(); |
424 |
– |
|
426 |
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/** fill up the simtype struct*/ |
427 |
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void setupSimType(); |
428 |
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