MTK++ Latest version: 0.2.0

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

Reads and writes XYZ format files. More...

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

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Collaboration diagram for MTKpp::xyzParser:
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List of all members.

Public Member Functions

 xyzParser ()
 xyzParser Constructor
 ~xyzParser ()
 xyzParser Destructor
void Read (const std::string &i, collection *c)
 Read xyz file.
void Write (const std::string &o, molecule *m)
 Write xyz 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

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 XYZ format files.

Author:
Martin Peters
Version:
0.1
Date:
2005

Constructor & Destructor Documentation

MTKpp::xyzParser::xyzParser ( )

xyzParser Constructor

MTKpp::xyzParser::~xyzParser ( )

xyzParser Destructor


Member Function Documentation

void MTKpp::xyzParser::Read ( const std::string &  i,
collection c 
)
void MTKpp::xyzParser::Write ( const std::string &  o,
molecule m 
)

Write xyz file.

Parameters:
ooutput file
mMolecule pointer

References MTKpp::molecule::getAtomList(), MTKpp::atom::getElement(), MTKpp::atom::getX(), MTKpp::atom::getY(), MTKpp::atom::getZ(), pAtom, and MTKpp::element::symbol.

Referenced by main().

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 MTKpp::prepParser::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

Referenced by Read(), and Write().

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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