int ntypes, tpi, tpj, thisLBdiff, thisgeomdiff;
int *typecount;
real tol;
-#if (defined SIZEOF_LONG_LONG_INT) && (SIZEOF_LONG_LONG_INT >= 8)
- long long int npair, npair_ij;
-#else
- double npair, npair_ij;
-#endif
double geometricdiff, LBdiff;
double c6i, c6j, c12i, c12j;
double c6, c6_geometric, c6_LB;
*bC6ParametersWorkWithGeometricRules = TRUE;
bCanDoLBRules = TRUE;
bCanDoGeometricRules = TRUE;
- npair = 0;
ntypes = mtop->ffparams.atnr;
snew(typecount, ntypes);
gmx_mtop_count_atomtypes(mtop, state, typecount);