Add atoms generation methods

src/md/AtomsGenerator.cpp

@@ -0,0 +1,46 @@
+/**
+ * @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;
+  }
+}