#include "helper.hpp" void ProcessVirialTerm(double const dEidr, double const rij, double const * const r_ij, VectorOfSizeSix virial) { double const v = dEidr / rij; virial[0] += v * r_ij[0] * r_ij[0]; virial[1] += v * r_ij[1] * r_ij[1]; virial[2] += v * r_ij[2] * r_ij[2]; virial[3] += v * r_ij[1] * r_ij[2]; virial[4] += v * r_ij[0] * r_ij[2]; virial[5] += v * r_ij[0] * r_ij[1]; } void ProcessParticleVirialTerm(double const dEidr, double const rij, double const * const r_ij, int const i, int const j, VectorOfSizeSix * const particleVirial) { double const v = dEidr / rij; VectorOfSizeSix vir; vir[0] = 0.5 * v * r_ij[0] * r_ij[0]; vir[1] = 0.5 * v * r_ij[1] * r_ij[1]; vir[2] = 0.5 * v * r_ij[2] * r_ij[2]; vir[3] = 0.5 * v * r_ij[1] * r_ij[2]; vir[4] = 0.5 * v * r_ij[0] * r_ij[2]; vir[5] = 0.5 * v * r_ij[0] * r_ij[1]; for (int k = 0; k < 6; ++k) { particleVirial[i][k] += vir[k]; particleVirial[j][k] += vir[k]; } }