msd_chem.h

//--------------------------------
// msd_chem.h
//
// Project: PDBe API Framework, EBI 
// Module: Scientific Layer Classes for PDBe API Framework 
//
// Chemistry Layer
// Last updated: 25 February 2004 10:17
// (C) Siamak Sobhany
//--------------------------------

#ifndef __MSD_CHEM_H__
#define __MSD_CHEM_H__

#ifndef __MSD_DATA_H__
#include "msd_data.h"
#endif


#include <string.h>
#include <stdlib.h>
#include <iostream>
#include <ctype.h>
#include <time.h>
#include <vector>
#include <map>
#include <algorithm>

#ifdef __WITH_XMMDB__
  #ifndef __MMDB_Manager__    
   #include "mmdb_manager.h"   
  #endif                      
  #ifndef __MMDB_Tables__     
   #include "mmdb_tables.h"    
  #endif                      
  #ifndef  __MMDB_Graph__     
   #include "mmdb_graph.h"     
  #endif                      
 
  #include "com.h"            
  #include "graph.h"          
  #include "atomWrapper.h"    
  #include "hydrogenBond.h"   
  #include "distDB.h"         
  #include "DBGraph.h"   
  #include "prosite.h"





class MSDTitle : public CDBTitle
{
 public:
  HRESULT LoadDeposition(msdbConnect& db,  int nDepId);
  HRESULT LoadWarehouse(msdbConnect& db,  int nEntryId);
  MSDTitle(){};
  ~MSDTitle(){};
};

class MSDCryst : public CDBCryst {
 public:
  //HRESULT readDB(const char*);
  HRESULT LoadDeposition(msdbConnect& db,  int nDepId);
  HRESULT LoadWarehouse(msdbConnect& db,  int nDepId);
   MSDCryst(){};
   ~MSDCryst(){};
};

class MSDManager : public CDBManager 
{ public:
  HRESULT LoadDeposition(msdbConnect& db,  int nDepId /* in */);
  HRESULT LoadWarehouse(msdbConnect& db,  int nDepId /* in */);
  
  MSDManager(){};
  ~MSDManager(){};
  
};


extern PCCalcGraph buildGraphFromWarehouseComponent(msdbConnect& db,  int nSccId, bool bEliminateH);

//void  select_atom_data(msdbConnect& r_db, char* whereclause);
//int select_chem_comp(char* connstr);
int getMSDObjectEntry(msdbConnect& r_db, int n_eID);

HRESULT msdGetEntry(msdbConnect& db, int nDepId, int nMaxCells, double dblMaxDist,
                    connectivity_d* connect_d, int nDCount, 
                    connectivity_a* connect_a, int nACount);











#endif //__WITH_XMMDB__ 

int getMSDEntryID(msdbConnect& db, char* acc_code);
int getMSDAccessionCode(msdbConnect& db, int e_ID, char* acc_code);



#endif //__MSD_CHEM_H__

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