CharmmTypesFileSource.h

/***********************************************************************
 * The rDock program was developed from 1998 - 2006 by the software team
 * at RiboTargets (subsequently Vernalis (R&D) Ltd).
 * In 2006, the software was licensed to the University of York for
 * maintenance and distribution.
 * In 2012, Vernalis and the University of York agreed to release the
 * program as Open Source software.
 * This version is licensed under GNU-LGPL version 3.0 with support from
 * the University of Barcelona.
 * http://rdock.sourceforge.net/
 ***********************************************************************/
 
// File reader for Charmm MASSES.RTF atom type file
// Provides the atom type list as a vector of structs
 
#ifndef _RBTCHARMMTYPESFILESOURCE_H_
#define _RBTCHARMMTYPESFILESOURCE_H_
 
#include "rxdock/BaseFileSource.h"
 
#include <nlohmann/json.hpp>
 
using json = nlohmann::json;
 
namespace rxdock {
 
// Simple struct for holding the type info in masses.rtf
class CharmmType {
public:
  CharmmType()
      : nAtomType(0), strAtomType(""), mass(0.0), element(""), comment("") {}
  int nAtomType;
  std::string strAtomType;
  double mass;
  std::string element;
  std::string comment;
};
 
void to_json(json &j, const CharmmType &charmmType);
void from_json(const json &j, CharmmType &charmmType);
 
typedef std::vector<CharmmType> CharmmTypeList;
typedef CharmmTypeList::iterator CharmmTypeListIter;
 
class CharmmTypesFileSource : public BaseFileSource {
public:
  // Constructors
  CharmmTypesFileSource(const char *fileName);
  CharmmTypesFileSource(const std::string fileName);
 
  // Destructor
  virtual ~CharmmTypesFileSource();
 
  friend void to_json(json &j,
                      const CharmmTypesFileSource &charmmTypesFileSource);
  friend void from_json(const json &j,
                        CharmmTypesFileSource &charmmTypesFileSource);
 
  // Public methods
  int GetNumTypes();
  CharmmTypeList GetTypeList();
 
protected:
  // Protected methods
 
private:
  // Private methods
  CharmmTypesFileSource(); // Disable default constructor
  CharmmTypesFileSource(
      const CharmmTypesFileSource &); // Copy constructor disabled by default
  CharmmTypesFileSource &operator=(
      const CharmmTypesFileSource &); // Copy assignment disabled by default
 
  // Pure virtual in BaseFileSource - needs to be defined here
  virtual void Parse();
  void ClearTypesCache();
 
protected:
  // Protected data
 
private:
  // Private data
  CharmmTypeList m_typesList;
};
 
void to_json(json &j, const CharmmTypesFileSource &charmmTypesFileSource);
void from_json(const json &j, CharmmTypesFileSource &charmmTypesFileSource);
 
// useful typedefs
typedef SmartPtr<CharmmTypesFileSource>
    CharmmTypesFileSourcePtr; // Smart pointer
 
} // namespace rxdock
 
#endif //_RBTCHARMMTYPESFILESOURCE_H_