--- trunk/src/brains/Stats.cpp 2013/06/16 15:15:42 1879 +++ trunk/src/brains/Stats.cpp 2013/08/07 15:24:16 1925 @@ -201,6 +201,14 @@ namespace OpenMD { data_[HYDROGENBONDING_POTENTIAL] = hydrogenbonding_potential; statsMap_["HYDROGENBONDING_POTENTIAL"] = HYDROGENBONDING_POTENTIAL; + StatsData reciprocal_potential; + reciprocal_potential.units = "kcal/mol"; + reciprocal_potential.title = "Reciprocal Space Potential"; + reciprocal_potential.dataType = "RealType"; + reciprocal_potential.accumulator = new Accumulator(); + data_[RECIPROCAL_POTENTIAL] = reciprocal_potential; + statsMap_["RECIPROCAL_POTENTIAL"] = RECIPROCAL_POTENTIAL; + StatsData short_range_potential; short_range_potential.units = "kcal/mol"; short_range_potential.title = "Short Range Potential"; @@ -490,6 +498,9 @@ namespace OpenMD { case HYDROGENBONDING_POTENTIAL: dynamic_cast(data_[i].accumulator)->add(snap->getLongRangePotentials()[HYDROGENBONDING_FAMILY]); break; + case RECIPROCAL_POTENTIAL: + dynamic_cast(data_[i].accumulator)->add(snap->getReciprocalPotential()); + break; case SHORT_RANGE_POTENTIAL: dynamic_cast(data_[i].accumulator)->add(snap->getShortRangePotential()); break;