--- actions.c_orig 2006-08-11 16:27:35.000000000 +0200 +++ actions.c 2006-08-11 16:35:50.000000000 +0200 @@ -9626,7 +9626,7 @@ info = (transformRadialInfo *) action->carg1; - bins = floor( info->maximum / info->spacing ); + bins = ceil( info->maximum / info->spacing ); if (mode == PTRAJ_STATUS) { @@ -9796,12 +9796,11 @@ /* * only histogram if less than the maximum */ - if ( distance < info->maximum ) { - bin = (int) (distance / info->spacing); + bin = (int) (distance / info->spacing); + if ( bin < bins ) { if (prnlev > 2) fprintf(stdout, "Atoms (%4i, %4i), bin %i, distance %8.3f\n", i+1, j+1, bin, distance); - info->histogram[bin] += 2; info->measurements++; @@ -9854,9 +9853,8 @@ info->distances[j] < distance ) distance = info->distances[j]; } - - if ( distance < info->maximum ) { - bin = (int) (distance / info->spacing); + bin = (int) (distance / info->spacing); + if ( bin < bins ) { if (prnlev > 2) fprintf(stdout, "Atoms (%4i, %4i), bin %i, distance %8.3f\n", i+1, j+1, bin, distance); @@ -9900,8 +9898,8 @@ ucell, recip, 0.0)); } - if ( distance < info->maximum ) { - bin = (int) (distance / info->spacing); + bin = (int) (distance / info->spacing); + if ( bin < bins ) { if (prnlev > 2) fprintf(stdout, "Atoms (%4i, %4i), bin %i, distance %8.3f\n", i+1, j+1, bin, distance);