| # | Line 7 | Line 7 | GofR::GofR( char* key1, char* key2, int theNatoms ): | |
|---|---|---|
| 7 | GofR::GofR( char* key1, char* key2, int theNatoms ): | |
| 8 | PairCorrType( key1, key2, theNatoms ) | |
| 9 | { | |
| 10 | + | int i; |
| 11 | ||
| 12 | strcpy( corrType, "GofR" ); | |
| 13 | ||
| 14 | + | for(i=0;i<N_BINS;i++){ |
| 15 | + | currHist[i] = 0; |
| 16 | + | currGofR[i] = 0.0; |
| 17 | + | avgGofR[i] = 0.0; |
| 18 | + | } |
| 19 | + | |
| 20 | } | |
| 21 | ||
| 22 | ||
| 23 | + | |
| 24 | void GofR::correlate( double[3] Rij, double dist, | |
| 25 | double[3] uHatI, double[3] uHatJ ){ | |
| 26 | + | int bin; |
| 27 | ||
| 28 | < | |
| 29 | < | |
| 28 | > | bin = (int)( dist / delR ); |
| 29 | > | if( bin < N_BINS )currHist[bin] += 2; |
| 30 | } | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |