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include/tadah/mlip/dataset_readers/castep_castep_reader.h

+#ifndef CASTEP_CASTEP_READER_H
+#define CASTEP_CASTEP_READER_H
+
+#include <tadah/mlip/structure.h>
+#include <tadah/mlip/structure_db.h>
+#include <tadah/mlip/dataset_readers/dataset_reader.h>
+
+#include <iostream>
+#include <fstream>
+#include <sstream>
+#include <vector>
+#include <stdexcept>
+/**
+ * @class CastepCastepReader
+ * @brief A class for reading and parsing CASTEP .castep files.
+ *
+ * Implements data extraction and processing for molecular dynamics
+ * simulations (both constant and non-constant volume),
+ * geometry optimization, and single-point energy calculations.
+ *
+ * Supports concatenated .castep files, such as an MD run followed
+ * by a geometry optimization.
+ *
+ * The output units are:
+ * - eV for energy
+ * - Ångström for distance
+ * - eV/Å for force
+ * - eV/ų for pressure (converted from GPa)
+ * - ps for time
+ * 
+ * If there is no stress tensor, it is set to zero.
+ *
+ * Example usage:
+ * @code
+ * StructureDB my_db;
+ * // Using the basic constructor
+ * CastepCastepReader reader1(my_db);
+ * reader1.read_data("test.castep");
+ * reader1.parse_data();
+ * reader1.print_summary();
+ * 
+ * // Using the constructor with filename
+ * CastepCastepReader reader2(my_db, "test.castep");
+ * reader2.print_summary();
+ * @endcode
+ */
+class CastepCastepReader : public DatasetReader {
+public:
+  /**
+   * @brief Constructs a CastepCastepReader with a StructureDB reference.
+   * @param db Reference to a StructureDB object for storing parsed data.
+   */
+  CastepCastepReader(StructureDB& db);
+
+  /**
+   * @brief Constructs a CastepCastepReader and reads the specified file.
+   * @param db Reference to a StructureDB object for storing parsed data.
+   * @param filename Name of the .castep file to read.
+   */
+  CastepCastepReader(StructureDB& db, const std::string& filename);
+
+  /**
+   * @brief Reads data from a specified .castep file.
+   * @param filename The name of the .castep file to read data from.
+   */
+  virtual void read_data(const std::string& filename) override;
+
+  /**
+   * @brief Parses the data read from the .castep file.
+   */
+  virtual void parse_data() override;
+
+  /**
+   * @brief Prints a summary of the parsed .castep data.
+   */
+  virtual void print_summary() const override;
+
+protected:
+  std::string raw_data_;  /**< Stores raw file data */
+  std::string filename_; /**< Filename of the .castep file */
+
+  // Unit conversion factors
+  double p_conv = 0.00624150913; /**< Conversion factor from GPa to eV/A^3 */
+
+};
+
+#endif // CASTEP_CASTEP_READER_H
+
+