data.h

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/**********************************************************************
data.h - Global data and resource file parsers.

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/

#ifndef OB_DATA_H
#define OB_DATA_H

#include <openbabel/babelconfig.h>

#include <stdio.h>
#include <cstring>
#include <fstream>
#include <vector>
#include <string>
#include <cstring>

namespace OpenBabel
{

 class OBAtom;
 class OBMol;

 class OBAPI OBGlobalDataBase
 {
 protected:
 bool _init; 
 const char *_dataptr;
 std::string _filename;
 std::string _dir; 
 std::string _subdir; 
 std::string _envvar; 

 public:
 OBGlobalDataBase(): _init(false), _dataptr(NULL) { }
 virtual ~OBGlobalDataBase() {}
 void Init();
 virtual size_t GetSize() { return 0;}
 void SetReadDirectory(char *dir) { _dir = dir; }
 void SetEnvironmentVariable(char *var) { _envvar = var; }
 virtual void ParseLine(const char*) {}
 };

 class OBAPI OBAtomHOF
 {
 private:
 std::string _element,_method,_desc,_unit;
 double _T,_value;
 int _charge;
 int _multiplicity;

 public:
 OBAtomHOF(std::string element,int charge,
 std::string method,std::string desc,
 double T,double value,int multiplicity,
 std::string unit)
 {
 _element = element;
 _charge = charge;
 _method = method;
 _desc = desc;
 _T = T;
 _value = value;
 _multiplicity = multiplicity;
 _unit = unit;
 }

 ~OBAtomHOF() {}
 std::string Element() { return _element; }
 int Charge() { return _charge; }
 std::string Method() { return _method; }
 std::string Desc() { return _desc; }
 double T() { return _T; }
 double Value() { return _value; }
 int Multiplicity() { return _multiplicity; }
 std::string Unit() { return _unit; }
 };

 class OBAPI OBAtomicHeatOfFormationTable : public OBGlobalDataBase
 {
 std::vector<OBAtomHOF> _atomhof;

 public:
 OBAtomicHeatOfFormationTable(void);
 ~OBAtomicHeatOfFormationTable() {}

 size_t GetSize() { return _atomhof.size(); }

 void ParseLine(const char*);
 int GetHeatOfFormation(std::string elem, 
 int charge,
 std::string method,
 double T, double *dhof0,
 double *dhofT,double *S0T);
 };

 // class introduction in data.cpp
 class OBAPI OBTypeTable : public OBGlobalDataBase
 {
 int _linecount;
 unsigned int _ncols,_nrows;
 int _from,_to;
 std::vector<std::string> _colnames;
 std::vector<std::vector<std::string> > _table;

 public:

 OBTypeTable(void);
 ~OBTypeTable() {}

 void ParseLine(const char*);

 size_t GetSize() { return _table.size(); }

 bool SetFromType(const char*);
 bool SetToType(const char*);
 bool Translate(char *to, const char *from); // to, from
 bool Translate(std::string &to, const std::string &from); // to, from
 std::string Translate(const std::string &from);

 std::string GetFromType();
 std::string GetToType();
 };

 EXTERN OBTypeTable ttab;

 class OBAPI OBResidueData : public OBGlobalDataBase
 {
 int _resnum;
 std::vector<std::string> _resname;
 std::vector<std::vector<std::string> > _resatoms;
 std::vector<std::vector<std::pair<std::string,int> > > _resbonds;

 //variables used only temporarily for parsing resdata.txt
 std::vector<std::string> _vatmtmp;
 std::vector<std::pair<std::string,int> > _vtmp;
 public:

 OBResidueData();
 void ParseLine(const char*);

 size_t GetSize() { return _resname.size(); }

 bool SetResName(const std::string &);
 int LookupBO(const std::string &);
 int LookupBO(const std::string &, const std::string&);
 bool LookupType(const std::string &,std::string&,int&);
 bool AssignBonds(OBMol &);
 };

 EXTERN OBResidueData resdat;


} // end namespace OpenBabel
 
#endif //DATA_H