| # | Line 14 | Line 14 | typedef struct{ | |
|---|---|---|
| 14 | int nBends; // . . . . .. . .bends . . . . .. . | |
| 15 | int nTorsions; // .. . . .. . . torsions . . .. . . | |
| 16 | int nOriented; // .. . . . .. . oriented atoms . . . | |
| 17 | + | int nExcludes; // . . .. . . . .exclude pairs.. . . . |
| 18 | ||
| 19 | Atom** myAtoms; // the array of atoms | |
| 20 | Exclude** myExcludes;// the array of Excluded pairs | |
| # | Line 53 | Line 54 | class Molecule{ (public) | |
| 54 | void calcForces( void ); | |
| 55 | double getPotential( void ); | |
| 56 | ||
| 57 | + | void printMe( void ); |
| 58 | + | |
| 59 | ||
| 60 | private: | |
| 61 | ||
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