| # | Line 41 | Line 41 | class torsion_set{ (public) | |
|---|---|---|
| 41 | int d; | |
| 42 | }; | |
| 43 | ||
| 44 | – | // typedef struct{ |
| 45 | – | // int a, b; |
| 46 | – | // } bond_pair; |
| 44 | ||
| 48 | – | // typedef struct{ |
| 49 | – | // int a, b, c; |
| 50 | – | // } bend_set; |
| 45 | ||
| 52 | – | // typedef struct{ |
| 53 | – | // int a, b, c, d; |
| 54 | – | // } torsion_set; |
| 55 | – | |
| 56 | – | |
| 46 | class ForceFields{ | |
| 47 | ||
| 48 | public: | |
| # | Line 146 | Line 135 | class LJ_FF : public ForceFields{ (private) | |
| 135 | double* forceArray, | |
| 136 | double* potentialEnergy, | |
| 137 | short int* doPotentialCalc ); | |
| 138 | < | |
| 138 | > | void initFortran( void ); |
| 139 | }; | |
| 140 | ||
| 141 | #endif | |
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