45#include "lattice/Lattice.hpp"
48 void Lattice::getLatticePointsPos(std::vector<Vector3d>& latticePos,
int nx,
50 latticePos.resize(nCellSites);
52 for (
int i = 0; i < nCellSites; i++) {
54 origin[0] + cellSitesPos[i][0] + cellLen[0] * (RealType(nx) - 0.5);
56 origin[1] + cellSitesPos[i][1] + cellLen[1] * (RealType(ny) - 0.5);
58 origin[2] + cellSitesPos[i][2] + cellLen[2] * (RealType(nz) - 0.5);
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.