--- trunk/src/applications/staticProps/GofZ.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/applications/staticProps/GofZ.cpp 2013/06/16 15:15:42 1879 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -64,7 +64,7 @@ namespace OpenMD { std::fill(avgGofz_.begin(), avgGofz_.end(), 0.0); } - void GofZ::initalizeHistogram() { + void GofZ::initializeHistogram() { std::fill(histogram_.begin(), histogram_.end(), 0); } @@ -90,8 +90,6 @@ namespace OpenMD { void GofZ::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) { - RealType thisZ; - if (sd1 == sd2) { return; } @@ -107,8 +105,8 @@ namespace OpenMD { RealType xydist = sqrt(distance*distance - z2); if (xydist < rC_) { - thisZ = abs(r12.z()); - int whichBin = thisZ / deltaZ_; + RealType thisZ = abs(r12.z()); + int whichBin = int(thisZ / deltaZ_); histogram_[whichBin] += 2; } }