mdlmol_dataitem.h

// -*-c++-*-
#ifndef STORMM_MOLOBJ_DATAITEM_H
#define STORMM_MOLOBJ_DATAITEM_H
 
#include <string>
#include <vector>
#include "copyright.h"
#include "Constants/behavior.h"
#include "DataTypes/stormm_vector_types.h"
#include "Parsing/textfile.h"
#include "Potential/energy_enumerators.h"
#include "molecule_format_enumerators.h"
#include "mdlmol_request.h"
 
namespace stormm {
namespace structure {
 
using constants::ExceptionResponse;
using constants::ModificationPolicy;
using parse::TextFile;
  
class MdlMolDataItem {
public:

  MdlMolDataItem(const std::string &item_name_in = std::string(""),
                 const std::string &external_regno_in = std::string(""),
                 int internal_regno_in = -1, int maccs_ii_number_in = -1, uint header_info = 0U,
                 const std::vector<std::string> &body_in = {},
                 ModificationPolicy mpol = ModificationPolicy::DO_NOT_MODIFY,
                 ExceptionResponse notify = ExceptionResponse::WARN);
 
  MdlMolDataItem(const TextFile &tf, int line_number, int *line_advance,
                 int compound_line_end = -1, const std::string &title = std::string(""),
                 ModificationPolicy mpol = ModificationPolicy::DO_NOT_MODIFY,
                 ExceptionResponse notify = ExceptionResponse::WARN);
 
  MdlMolDataItem(const MdlMolDataRequest &ask, const std::vector<std::string> &body_in,
                 ModificationPolicy mpol = ModificationPolicy::DO_NOT_MODIFY,
                 ExceptionResponse notify = ExceptionResponse::WARN);

  MdlMolDataItem(const MdlMolDataItem &original) = default;
  MdlMolDataItem(MdlMolDataItem &&original) = default;
  MdlMolDataItem& operator=(const MdlMolDataItem &other) = default;
  MdlMolDataItem& operator=(MdlMolDataItem &&other) = default;

  bool placeInternalRegnoInHeader() const;

  bool placeExternalRegnoInHeader() const;
  
  bool placeTitleInHeader() const;

  bool placeMaccsIIFieldInHeader() const;

  bool noteArchivesInHeader() const;
  
  const std::string& getItemName() const;

  const std::string& getOutputItemName() const;

  const std::string& getExternalRegistryNumber() const;

  int getInternalRegistryNumber() const;

  int getMaccsFieldNumber() const;

  StateVariable getTrackedState() const;

  int getDataLineCount() const;
  
  const std::string& getDataLine(const int line_index) const;
  
  const std::vector<std::string>& getBody() const;

  MdlMolDataItemKind getKind() const;
  
  std::string parseString(int element_number, int line_number) const;
  std::string parseString(int start_pos, int length, int line_number) const;

  llint parseInteger(int element_number, int line_number) const;
  llint parseInteger(int start_pos, int length, int line_number) const;

  ullint parseUnsigned(int element_number, int line_number) const;
  ullint parseUnsigned(int start_pos, int length, int line_number) const;

  double parseReal(int element_number, int line_number) const;
  double parseReal(int start_pos, int length, int line_number) const;

  char4 parseChar4(int element_number, int line_number) const;
  char4 parseChar4(int start_pos, int length, int line_number) const;

  bool matchItemName(const std::string &item_name_comp, const std::string &ext_regno_comp,
                     int maccs_ii_no_comp = -1) const;
 
  bool matchItemName(const std::string &item_name_comp, int maccs_ii_no_comp = -1) const;
 
  bool matchRegistryNumber(const std::string &ext_regno_comp, int maccs_ii_no_comp = -1) const;
 
  bool matchMaccsField(int maccs_ii_no_comp) const;

  void setItemName(const std::string &item_name_in,
                   ModificationPolicy mpol = ModificationPolicy::DO_NOT_MODIFY,
                   ExceptionResponse notify = ExceptionResponse::WARN);

  void addDataLine(const std::string &text);
  
private:
  MdlMolDataItemKind kind;       
  StateVariable tracked_state;   
  std::string item_name;         
  std::string output_item_name;  
  std::string external_regno;    
  int internal_regno;            
  int maccs_ii_number;           
  bool use_internal_regno;       
  bool use_external_regno;       
  bool use_item_name;            
  bool use_maccs_ii_number;      
  bool note_archives;            

  std::vector<std::string> body;
  
  void validateItemName(ModificationPolicy mpol = ModificationPolicy::DO_NOT_MODIFY,
                        ExceptionResponse notify = ExceptionResponse::WARN);
};

uint getDataItemHeaderCode(bool use_internal_regno = false, bool use_external_regno = false,
                           bool use_item_name = true, bool use_maccs_ii_field = false,
                           bool state_from_archives = false);
 
uint getDataItemHeaderCode(const MdlMolDataRequest &ask);
 
} // namespace structure
} // namespace stormm
 
#endif