return ret;
}
+ //moldyn.cutoff*=2;
+ //moldyn.cutoff_square*=4;
+
dr=atof(argv[2]);
- slots=(int)(moldyn.cutoff/dr);
+ slots=moldyn.cutoff/dr;
+ printf("[pair corr calc]\n");
+ printf(" slots: %d\n",slots);
+ printf(" cutoff: %f\n",moldyn.cutoff);
+ printf(" dr: %f\n",dr);
stat=(double *)malloc(3*slots*sizeof(double));
if(stat==NULL) {