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namespace OpenMD { |
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const static int ELECTROSTATIC_PAIR = (1 << 0); |
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const static int LJ_PAIR = (1 << 1); |
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const static int EAM_PAIR = (1 << 2); |
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const static int SC_PAIR = (1 << 3); |
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const static int STICKY_PAIR = (1 << 4); |
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const static int GB_PAIR = (1 << 5); |
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const static int MORSE_PAIR = (1 << 6); |
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const static int REPULSIVEPOWER_PAIR = (1 << 7); |
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const static int MAW_PAIR = (1 << 8); |
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– |
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/** |
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* @class InteractionManager |
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* InteractionManager is responsible for |
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// Fortran support routines |
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< |
void doPrePair(InteractionData idat); |
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< |
void doPreForce(SelfData sdat); |
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< |
void doPair(InteractionData idat); |
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< |
void doSkipCorrection(InteractionData idat); |
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< |
void doSelfCorrection(SelfData sdat); |
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> |
void doPrePair(InteractionData &idat); |
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> |
void doPreForce(SelfData &sdat); |
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> |
void doPair(InteractionData &idat); |
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> |
void doSkipCorrection(InteractionData &idat); |
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> |
void doSelfCorrection(SelfData &sdat); |
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> |
void doReciprocalSpaceSum(RealType &recipPot); |
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void setCutoffRadius(RealType rCut); |
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RealType getSuggestedCutoffRadius(int *atid1); |
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RealType getSuggestedCutoffRadius(AtomType *atype); |
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map<int, AtomType*> typeMap_; |
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/** |
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< |
* Each pair of atom types can have multiple interactions, so the |
| 106 |
> |
* Each pair of atom types can have multiple interactions, so the |
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* natural data structures are a map between the pair, and a set |
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< |
* of non-bonded interactions. |
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> |
* of non-bonded interactions: |
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> |
* |
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> |
* map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
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> |
* |
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> |
* Pair creation turns out to be inefficient, and map searching |
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> |
* isn't necessary. Instead of AtomType* sort keys, we now use |
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> |
* the AtomType idents (atids) which are ints to access the vector |
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> |
* locations. iHash_ contains largely the same information as |
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> |
* interactions_, but in a way that doesn't require a set iterator |
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> |
* inside the main pair loop. |
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*/ |
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< |
map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_; |
| 120 |
< |
map<pair<AtomType*, AtomType*>, int> iHash_; |
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< |
|
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> |
vector<vector<set<NonBondedInteraction*> > > interactions_; |
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> |
vector<vector<int> > iHash_; |
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}; |
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} |
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#endif |
