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/**********************************************************************
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (c) 2001-2002 by Geoffrey R. Hutchison
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
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 <stdio.h>
#ifdef __sgi
#include <iostream.h>
#include <fstream.h>
#else
#include <iostream>
#include <fstream>
#endif
#include <vector>
#include <string>
#ifndef BUFF_SIZE
#define BUFF_SIZE 1024
#endif
#ifdef WIN32
#define FILE_SEP_CHAR "\\"
#else
#define FILE_SEP_CHAR "/"
#endif
namespace OpenBabel {
class OBElement;
class OBElementTable;
typedef enum { UNDEFINED, // Rest are alphabetical, insert as needed
ALCHEMY, BALLSTICK, BGF, BIOSYM, BMIN, BOX, CACAO,
CACAOINT, CACHE, CADPAC, CCC, CDX, CHARMM, CHEM3D1,
CHEM3D2, CHEMDRAW, CIF, CML, CSR, CSSR, DELPDB, DMOL, DOCK,
FDAT, FEATURE, FH, FIX, FRACT, GAMESSIN, GAMESSOUT,
GAUSSIAN92, GAUSSIAN94, GAUSSIANCART, GAUSSIANZMAT,
GHEMICAL, GROMOS96A, GROMOS96N, GSTAT, HIN, ICON8,
IDATM, JAGUARIN, JAGUAROUT, M3D, MACCS, MACMOL,
MICROWORLD, MM2IN, MM2OUT, MM3, MMADS, MMCIF, MMD,
MOL2, MOLDEN, MOLIN, MOLINVENT, MOPACCART, MOPACINT,
MOPACOUT, MPQC, MSF, NWCHEMIN, NWCHEMOUT, OEBINARY,
PCMODEL, PDB, PREP, QCHEMIN, QCHEMOUT, REPORT,
SCHAKAL, SDF, SHELX, SKC, SMI, SPARTAN, SPARTANMM,
SPARTANSEMI, TGF, TINKER, TITLE, UNICHEM, VIEWMOL,
XED, XYZ
} io_type;
class OBGlobalDataBase
{
protected:
bool _init;
const char *_dataptr;
std::string _filename;
std::string _dir;
std::string _subdir;
std::string _envvar;
public:
OBGlobalDataBase()
{
_init = false;
_dataptr = (char*)NULL;
}
virtual ~OBGlobalDataBase() {}
void Init();
void SetReadDirectory(char *dir) {_dir = dir;}
void SetEnvironmentVariable(char *var) {_envvar = var;}
virtual void ParseLine(const char*) {}
};
class OBElement
{
int _num;
char _symbol[3];
float _Rcov,_Rbo,_Rvdw,_mass,_elNeg;
int _maxbonds;
public:
OBElement() {}
OBElement(int num,char *sym,float rcov,float rbo,float rvdw,int maxbo,float mass,float elNeg)
{
_num = num;
strcpy(_symbol,sym);
_Rcov = rcov;
_Rbo = rbo;
_Rvdw = rvdw;
_maxbonds = maxbo;
_mass = mass;
_elNeg = elNeg;
}
int GetAtomicNum() {return(_num);}
char *GetSymbol() {return(_symbol);}
float GetCovalentRad() {return(_Rcov);}
float GetBoRad() {return(_Rbo);}
float GetVdwRad() {return(_Rvdw);}
float GetMass() {return(_mass);}
int GetMaxBonds() {return(_maxbonds);}
float GetElectroNeg() {return(_elNeg);}
};
class OBElementTable : public OBGlobalDataBase
{
std::vector<OBElement*> _element;
public:
OBElementTable(void);
~OBElementTable();
int GetAtomicNum(const char *);
void ParseLine(const char*);
char *GetSymbol(int);
float GetVdwRad(int);
float GetCovalentRad(int);
float GetBORad(int);
float GetMass(int);
float CorrectedBondRad(int,int = 3); // atomic #, hybridization
float CorrectedVdwRad(int,int = 3); // atomic #, hybridization
int GetMaxBonds(int);
float GetElectroNeg(int);
};
class OBTypeTable : public OBGlobalDataBase
{
int _linecount;
int _ncols,_nrows,_from,_to;
std::vector<std::string> _colnames;
std::vector<std::vector<std::string> > _table;
public:
OBTypeTable(void);
~OBTypeTable() {}
void ParseLine(const char*);
bool SetFromType(char*);
bool SetToType(char*);
bool Translate(char*,char*); // to, from
bool Translate(std::string &,std::string &); // to, from
};
class OBExtensionTable : public OBGlobalDataBase
{
int _linecount;
std::vector<std::vector<std::string> > _table;
public:
OBExtensionTable(void);
~OBExtensionTable() {}
bool CanReadExtension(char *);
bool CanWriteExtension(char *);
bool IsReadable(unsigned int);
bool IsReadable(io_type);
bool IsWritable(unsigned int);
bool IsWritable(io_type);
void ParseLine(const char*);
void TypeToExtension(io_type,char*);
void TypeToMIME(io_type,char*);
void ExtensionToDescription(char*, char*);
io_type GetType(unsigned int);
io_type FilenameToType(char *);
io_type FilenameToType(std::string &);
io_type MIMEToType(char *);
io_type MIMEToType(std::string &);
const char *GetExtension(unsigned int);
const char *GetDescription(unsigned int);
unsigned int Count();
};
}
#endif //DATA_H
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