MTK++ Latest version: 0.2.0

Public Member Functions | Public Attributes | Protected Attributes
MTKpp::prepParser Class Reference

Reads and writes AMBER prep format files. More...

#include <mtkpp/src/Parsers/prepParser.h>

Inheritance diagram for MTKpp::prepParser:
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Collaboration diagram for MTKpp::prepParser:
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List of all members.

Public Member Functions

 prepParser ()
 prepParser Constructor
 ~prepParser ()
 prepParser Destructor
int openFile (const std::string &i)
 open prep file
int readHeader (std::string &name, std::string &symbol, double &charge)
 read fragment header section
void readFragment (stdFrag *pStdFrag)
 read fragment main section
void Read (const std::string &i, stdGroup *g)
 Read prep file.
void Read (const std::string &i, stdFrag *f)
 Read prep file.
void Write (const std::string &o, stdFrag *s)
 Write prep file.
void Write (const std::string &o, stdGroup *g)
 Write prep file.
virtual void Read ()
 Read function.
virtual void Write ()
 Write function.
std::ofstream & OpenFile (std::string fileName)
 Write function.
std::string determineElement (std::string &name)
 Preceive element symbol from the atom name.
void setError (int i)
 Error handling within Parsers.
bool getError ()
 Error handling within dcParser.
void setErrorMessage (std::string s)
 Error handling within Parsers.
std::string getErrorMessage ()
 Error handling within Parsers.

Public Attributes

collectionpCol
 collection pointer
moleculepMol
 molecule pointer
submoleculepSmol
 submolecule pointer
atompAtom
 atom pointer
std::ifstream iprep
 file handler

Protected Attributes

std::ofstream outputFileStream
 Output File Stream.
bool bError
 Error occured.
std::string errorMessage
 Error message.
unsigned int NUM_INDENTS_PER_SPACE

Detailed Description

Reads and writes AMBER prep format files.

Author:
Martin Peters
Version:
0.1
Date:
2005

Constructor & Destructor Documentation

MTKpp::prepParser::prepParser ( )

prepParser Constructor

MTKpp::prepParser::~prepParser ( )

prepParser Destructor


Member Function Documentation

int MTKpp::prepParser::openFile ( const std::string &  i)
int MTKpp::prepParser::readHeader ( std::string &  name,
std::string &  symbol,
double &  charge 
)

read fragment header section

Parameters:
namefragment name
symbolfragment symbol
chargefragment charge

References iprep, MTKpp::splitString(), MTKpp::string2Double(), and MTKpp::stripString().

Referenced by Read().

void MTKpp::prepParser::readFragment ( stdFrag pStdFrag)
void MTKpp::prepParser::Read ( const std::string &  i,
stdGroup g 
)
void MTKpp::prepParser::Read ( const std::string &  i,
stdFrag f 
)
void MTKpp::prepParser::Write ( const std::string &  o,
stdFrag s 
)
void MTKpp::prepParser::Write ( const std::string &  o,
stdGroup g 
)
void MTKpp::baseParser::Read ( ) [virtual, inherited]

Read function.

Referenced by MTKpp::acParser::Read(), and MTKpp::molParser::Read().

void MTKpp::baseParser::Write ( ) [virtual, inherited]
std::ofstream & MTKpp::baseParser::OpenFile ( std::string  fileName) [inherited]

Write function.

References MTKpp::baseParser::outputFileStream.

Referenced by main().

std::string MTKpp::baseParser::determineElement ( std::string &  name) [inherited]

Preceive element symbol from the atom name.

References MTKpp::GetAlphaChar(), and MTKpp::removeCharacter().

Referenced by MTKpp::pdbParser::Read(), and readFragment().

void MTKpp::baseParser::setError ( int  i) [inline, inherited]
bool MTKpp::baseParser::getError ( ) [inline, inherited]

Error handling within dcParser.

Returns:
error

References MTKpp::baseParser::bError.

Referenced by main().

void MTKpp::baseParser::setErrorMessage ( std::string  s) [inline, inherited]
std::string MTKpp::baseParser::getErrorMessage ( ) [inline, inherited]

Error handling within Parsers.

Returns:
error message

References MTKpp::baseParser::errorMessage.

Referenced by main().


Member Data Documentation

collection pointer

molecule pointer

submolecule pointer

atom pointer

std::ifstream MTKpp::prepParser::iprep

file handler

Referenced by openFile(), Read(), readFragment(), and readHeader().

std::ofstream MTKpp::baseParser::outputFileStream [protected, inherited]

Output File Stream.

Referenced by MTKpp::baseParser::OpenFile().

bool MTKpp::baseParser::bError [protected, inherited]
std::string MTKpp::baseParser::errorMessage [protected, inherited]
unsigned int MTKpp::baseParser::NUM_INDENTS_PER_SPACE [protected, inherited]

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

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