/**
 * @file AtomsGenerator.cpp
 * @author jun <jun@firmwarejun.net>
 * @brief AtomsGenerator definitions
 * @version 0.1
 * @date 2023-08-05
 *
 * Copyright (c) 2023 jun <https://git.firmwarejun.net/jun/MolecularDynamics2>
 *
 */

#include <stdexcept>

#include "AtomsGenerator.hpp"

std::vector<Atom> generateFCCAtoms(double latticeConstant, std::size_t numberOfCells) {
  // Check for invalid lattice constants
  if (latticeConstant <= 0)
    throw std::invalid_argument("Lattice constant must be positive");

  std::vector<Atom> atoms;

  // Generate atoms in FCC lattice
  for (std::size_t i = 0; i < numberOfCells; i++)
    for (std::size_t j = 0; j < numberOfCells; j++)
      for (std::size_t k = 0; k < numberOfCells; k++) {
        atoms.push_back(Atom(i * latticeConstant, j * latticeConstant, k * latticeConstant));
        atoms.push_back(
            Atom((i + 0.5) * latticeConstant, (j + 0.5) * latticeConstant, k * latticeConstant));
        atoms.push_back(
            Atom((i + 0.5) * latticeConstant, j * latticeConstant, (k + 0.5) * latticeConstant));
        atoms.push_back(
            Atom(i * latticeConstant, (j + 0.5) * latticeConstant, (k + 0.5) * latticeConstant));
      }

  // Use std::move to move the vector to the caller
  return std::move(atoms);
}

void offsetAtoms(std::vector<Atom> &atoms, double x, double y, double z) {
  for (auto &atom : atoms) {
    atom.x += x;
    atom.y += y;
    atom.z += z;
  }
}