--- trunk/OOPSE/libmdtools/Thermo.cpp 2004/04/19 03:52:27 1118 +++ trunk/OOPSE/libmdtools/Thermo.cpp 2004/04/19 22:13:01 1125 @@ -59,17 +59,17 @@ double Thermo::getKinetic(){ k = (i+2)%3; kinetic += aJ[j]*aJ[j]/I[j][j] + aJ[k]*aJ[k]/I[k][k]; } else { - for (j=0; j<3; j++) - kinetic += aJ[j]*aJ[j] / I[j][j]; + for (j=0; j<3; j++) + kinetic += aJ[j]*aJ[j] / I[j][j]; } - } + } } #ifdef IS_MPI MPI_Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); kinetic = kinetic_global; #endif //is_mpi - + kinetic = kinetic * 0.5 / e_convert; return kinetic;