ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::PARReader Class Reference

#include <PARReader.h>

Inheritance diagram for ProtoMol::PARReader:

ProtoMol::Reader ProtoMol::File List of all members.

Public Member Functions

 PARReader (PAR::CharmmTypeEnum charmmType=PAR::UNDEFINED)
 PARReader (const std::string &filename, PAR::CharmmTypeEnum charmmType=PAR::UNDEFINED)
 PARReader (const char *filename, PAR::CharmmTypeEnum charmmType=PAR::UNDEFINED)
virtual ~PARReader ()
virtual bool open ()
virtual bool open (const std::string &filename)
virtual bool open (const char *filename)
virtual bool tryFormat ()
virtual bool read ()
bool open (const std::string &filename, PAR::CharmmTypeEnum charmmType)
bool open (const char *filename, PAR::CharmmTypeEnum charmmType)
bool open (PAR::CharmmTypeEnum charmmType)
void setCharmmType (PAR::CharmmTypeEnum charmmType)
PAR::CharmmTypeEnum getCharmmTypeDetected () const
bool read (PAR &par)
PAR * orphanPAR ()

Private Types

enum  PARRecordTypeEnum {
  UNDEFINED,
  BOND,
  ANGLE,
  DIHEDRAL,
  IMPROPER,
  NONBONDED,
  NBFIX,
  HBOND
}

Static Private Member Functions

bool isKeywordCharmm28 (const std::string &word)
bool isKeywordCharmm19 (const std::string &word)

Private Attributes

PAR * myPAR
PAR::CharmmTypeEnum myCharmmType
PAR::CharmmTypeEnum myCharmmTypeDetected

Friends

PARReader & operator>> (PARReader &parReader, PAR &par)

Detailed Description

Reads PAR-Charmm/XPLOR 19/27 files (ASCII)

Member Enumeration Documentation

enum ProtoMol::PARReader::PARRecordTypeEnum [private]
 

Enumeration values:
UNDEFINED 
BOND 
ANGLE 
DIHEDRAL 
IMPROPER 
NONBONDED 
NBFIX 
HBOND 

Constructor & Destructor Documentation

ProtoMol::PARReader::PARReader (  PAR::CharmmTypeEnum  charmmType = PAR::UNDEFINED  )  [explicit]
 

ProtoMol::PARReader::PARReader (  const std::string &  filename,
PAR::CharmmTypeEnum  charmmType = PAR::UNDEFINED
)  [explicit]
 

ProtoMol::PARReader::PARReader (  const char *  filename,
PAR::CharmmTypeEnum  charmmType = PAR::UNDEFINED
)  [explicit]
 

ProtoMol::PARReader::~PARReader (   )  [virtual]
 

Member Function Documentation

PAR::CharmmTypeEnum ProtoMol::PARReader::getCharmmTypeDetected (   )  const [inline]
 

bool ProtoMol::PARReader::isKeywordCharmm19 (  const std::string &  word  )  [static, private]
 

bool ProtoMol::PARReader::isKeywordCharmm28 (  const std::string &  word  )  [static, private]
 

bool ProtoMol::PARReader::open (  PAR::CharmmTypeEnum  charmmType  ) 
 

bool ProtoMol::PARReader::open (  const char *  filename,
PAR::CharmmTypeEnum  charmmType
)  [inline]
 

bool ProtoMol::PARReader::open (  const std::string &  filename,
PAR::CharmmTypeEnum  charmmType
) 
 

virtual bool ProtoMol::PARReader::open (  const char *  filename  )  [inline, virtual]
 

Implements ProtoMol::File.

virtual bool ProtoMol::PARReader::open (  const std::string &  filename  )  [inline, virtual]
 

Implements ProtoMol::File.

virtual bool ProtoMol::PARReader::open (   )  [inline, virtual]
 

Implements ProtoMol::File.

PAR * ProtoMol::PARReader::orphanPAR (   ) 
 

bool ProtoMol::PARReader::read (  PAR &  par  ) 
 

bool ProtoMol::PARReader::read (   )  [virtual]
 

Simple test, true if it the format might be correct/readable.

Implements ProtoMol::Reader.

void ProtoMol::PARReader::setCharmmType (  PAR::CharmmTypeEnum  charmmType  )  [inline]
 

bool ProtoMol::PARReader::tryFormat (   )  [virtual]
 

Implements ProtoMol::Reader.

Friends And Related Function Documentation

PARReader& operator>> (  PARReader &  parReader,
PAR &  par
)  [friend]
 

Member Data Documentation

PAR::CharmmTypeEnum ProtoMol::PARReader::myCharmmType [private]
 

PAR::CharmmTypeEnum ProtoMol::PARReader::myCharmmTypeDetected [private]
 

PAR* ProtoMol::PARReader::myPAR [private]
 

The documentation for this class was generated from the following files: Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.