--- trunk/src/applications/staticProps/BondAngleDistribution.cpp 2013/06/16 15:15:42 1879 +++ trunk/src/applications/staticProps/BondAngleDistribution.cpp 2015/03/07 21:41:51 2071 @@ -57,8 +57,8 @@ namespace OpenMD { const string& filename, const string& sele, double rCut, int nbins) - : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), - seleMan_(info) { + : StaticAnalyser(info, filename), selectionScript_(sele), seleMan_(info), + evaluator_(info) { setOutputName(getPrefix(filename) + ".bad"); @@ -72,8 +72,8 @@ namespace OpenMD { rCut_ = rCut; nBins_ = nbins; - // Theta can take values from 0 to 180 + deltaTheta_ = (180.0) / nBins_; histogram_.resize(nBins_); } @@ -174,10 +174,10 @@ namespace OpenMD { Vector3d vec2 = bondvec[j]; vec2.normalize(); - + RealType theta = acos(dot(vec1,vec2))*180.0/NumericConstant::PI; - + if (theta > 180.0){ theta = 360.0 - theta; }