RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
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Public Member Functions | List of all members
rxdock::ElementFileSource Class Reference
Inheritance diagram for rxdock::ElementFileSource:
rxdock::BaseFileSource

Public Member Functions

 ElementFileSource (const std::string &fileName)
 
RBTDLL_EXPORT std::string GetTitle ()
 
std::string GetVersion ()
 
unsigned int GetNumElements ()
 
std::vector< std::string > GetElementNameList ()
 
std::vector< int > GetAtomicNumberList ()
 
ElementData GetElementData (const std::string &strElementName)
 
ElementData GetElementData (int nAtomicNumber)
 
bool isElementNamePresent (const std::string &strElementName)
 
bool isAtomicNumberPresent (int nAtomicNumber)
 
double GetHBondRadiusIncr ()
 
double GetImplicitRadiusIncr ()
 
- Public Member Functions inherited from rxdock::BaseFileSource
 BaseFileSource (const std::string &fileName)
 
 BaseFileSource (const std::string &fileName, const std::string &strRecDelim)
 
RBTDLL_EXPORT std::string GetFileName ()
 
void SetFileName (const std::string &fileName)
 
bool StatusOK ()
 
RBTDLL_EXPORT Error Status ()
 
RBTDLL_EXPORT bool FileStatusOK ()
 
Error FileStatus ()
 
bool isMultiRecordSupported ()
 
RBTDLL_EXPORT void NextRecord ()
 
void Rewind ()
 
RBTDLL_EXPORT std::size_t GetEstimatedNumRecords ()
 

Additional Inherited Members

- Protected Member Functions inherited from rxdock::BaseFileSource
virtual void Parse ()=0
 
void Read (bool aDelimiterAtEnd=true)
 
- Protected Attributes inherited from rxdock::BaseFileSource
bool m_bParsedOK
 
FileRecList m_lineRecs
 

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