MTK++ Latest version: 0.2.0

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

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

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

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List of all members.

Public Member Functions

 frcmodParser (parameters *c, std::string groupName)
 frcmodParser Constructor
 ~frcmodParser ()
 acParser Destructor
void Read (const std::string &i)
 Read an AMBER frcmod file.
void Write (const std::string &o, const std::string &p)
 Write an AMBER frcmod 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.

Protected Attributes

std::string groupName
 group name
parameterspParameters
 parameters pointer
atomTypepAtomType
 atomType pointer
bondParampBondParam
 bondParam pointer
angleParampAngleParam
 angleParam pointer
torsionParampTorsionParam
 torsionParam pointer
improperParampImproperParam
 improperParam pointer
hBondParampHBondParam
 hBondParam pointer
equivalentAtomsParampEquivalentAtomsParam
 equivalentAtomsParam pointer
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 frcmod format files.

Author:
Martin Peters
Version:
0.1
Date:
2005

Constructor & Destructor Documentation

MTKpp::frcmodParser::frcmodParser ( parameters c,
std::string  groupName 
)

frcmodParser Constructor

References groupName, and pParameters.

MTKpp::frcmodParser::~frcmodParser ( )

acParser Destructor


Member Function Documentation

void MTKpp::frcmodParser::Read ( const std::string &  i)
void MTKpp::frcmodParser::Write ( const std::string &  o,
const std::string &  p 
)
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

std::string MTKpp::frcmodParser::groupName [protected]

group name

Referenced by frcmodParser(), Read(), and Write().

parameters pointer

Referenced by frcmodParser(), Read(), and Write().

atomType pointer

Referenced by Read().

bondParam pointer

Referenced by Read().

angleParam pointer

Referenced by Read().

torsionParam pointer

Referenced by Read().

improperParam pointer

Referenced by Read().

hBondParam pointer

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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