delphi_cb
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CSite Class Reference

Inherits CIO.

Public Member Functions

 CSite (shared_ptr< IDataContainer > pdc, shared_ptr< CTimer > pt)
 
 ~CSite ()
 
void writeSite (const int &iisitsf)
 
void writePhi ()
 
- Public Member Functions inherited from CIO
 CIO ()
 
 CIO (delphi_real fDielecIn, delphi_real fEPKTIn)
 
 ~CIO ()
 
void readForceFile (const string &strFile)
 
void readPdbFile (const string &strPdbFile, const int &iPdbFormat, const bool &bPdbUnformat)
 
void writeUnformatPdb (const string &strPdbFile)
 
void writeModifiedPdb (const string &strPdbFile, const int &iModPdbFormatOut)
 
void setDelphiAtom (const bool &bSolvePB, const bool &bSurfCrgInSite, const string &strSizeFile, const string &strCrgFile, const string &strPdbFile, const int &iPdbFormat, const bool &bPdbUnformat)
 
SGrid< delphi_real > readFrcFile (const string &strFrcFile, const SGrid< delphi_real > &fgOffCenter, const delphi_real &fScale)
 
void writeEpsMap (const delphi_integer &iAtomNumIn, const delphi_integer &iObjectNumIn, const delphi_integer &iGrid, const delphi_real &fScale, const SGrid< delphi_real > &fgBoxCenter, const vector< SGrid< delphi_integer > > &vctigEpsMap, const vector< bool > &vctbDielecMap, const string &strEpsFile)
 

Additional Inherited Members

- Public Attributes inherited from CIO
delphi_integer iMediaNum
 
delphi_integer iObjectNum
 
delphi_integer iAtomNum
 
delphi_integer iResidueNum
 
bool bOnlyMolecule
 
vector< CAtomPdb > vctapAtomPdb
 
vector< delphi_real > vctfMediaEps
 
vector< string > vctstrObject
 
vector< delphi_integer > vctiAtomMediaNum
 
- Protected Member Functions inherited from CIO
string toUpperCase (const string &strLine)
 
string removeSpace (const string &strLine)
 
bool checkFileFormat (const string &strFile)
 
void readFileInNotPKFormat (ifstream &ifFileStream, const int &iFileType)
 
void readFileInPKFormat (ifstream &ifFileStream, const int &iFileType)
 
delphi_integer FindRecordIndex (const string &strAtom, const string &strResidue, const string &strResidueNum, const string &strChain, const delphi_integer &iRecordNum, vector< CForce > *prgaf)
 
delphi_integer FindRecord (const string &strAtom, const string &strResidue, const string &strResidueNum, const string &strChain, const int &iFileType, delphi_real &fValue)
 
void readStdPdbFile (ifstream &ifPdbFileStream)
 
void readModFile1 (ifstream &ifPdbFileStream)
 
void readModFile4 (ifstream &ifPdbFileStream)
 
void readPqrFile (ifstream &ifPdbFileStream)
 
void readMod4File (ifstream &ifPdbFileStream)
 
void readPqr4File (ifstream &ifPdbFileStream)
 
void readUnformattedPdb (const string &strPdbFile, ifstream &ifPdbFileStream, bool &bPostProcess)
 
- Protected Attributes inherited from CIO
const delphi_real fDielec
 
const delphi_real fEPKT
 
delphi_integer iObjectMediaNum
 
bool bExistRadiiInfo
 
vector< delphi_integer > prgiObjectMediaNum
 
- Static Protected Attributes inherited from CIO
static delphi_integer iRadiusNum = 0
 
static vector< CForce > prgas
 
static delphi_integer iCrgNum = 0
 
static vector< CForce > prgac
 

Constructor & Destructor Documentation

CSite::~CSite ( )
inline

destructor

The documentation for this class was generated from the following files: