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

#include <DCDTrajectoryWriter.h>

Inheritance diagram for ProtoMol::DCDTrajectoryWriter:

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

Public Member Functions

 DCDTrajectoryWriter (Real timestep=1.0, unsigned int firststep=1, bool isLittleEndian=ISLITTLEENDIAN)
 DCDTrajectoryWriter (const std::string &filename, Real timestep=1.0, unsigned int firststep=1, bool isLittleEndian=ISLITTLEENDIAN)
 DCDTrajectoryWriter (const char *filename, Real timestep=1.0, unsigned int firststep=1, bool isLittleEndian=ISLITTLEENDIAN)
virtual bool open ()
virtual bool open (const std::string &filename)
virtual bool open (const char *filename)
bool open (Real timestep, unsigned int firststep=1, bool isLittleEndian=ISLITTLEENDIAN)
bool open (const std::string &filename, Real timestep, unsigned int firststep=1, bool isLittleEndian=ISLITTLEENDIAN)
bool open (const char *filename, Real timestep, unsigned int firststep=1, bool isLittleEndian=ISLITTLEENDIAN)
bool write (const Vector3DBlock &coords)
void setLittleEndian (bool littleEndian)
void setTimestep (Real timestep)
void setFirststep (unsigned int firststep)

Private Types

typedef TypeSelection::Int<
4 >::type 		int32
typedef TypeSelection::Float<
4 >::type 		float4

Private Member Functions

bool reopen (unsigned int numAtoms)

Private Attributes

bool myIsLittleEndian
unsigned int myFirstStep
Real myTimeStep
std::vector< float4 > myX
std::vector< float4 > myY
std::vector< float4 > myZ
bool myFirst

Friends

DCDTrajectoryWriter & operator<< (DCDTrajectoryWriter &dcdWriter, const Vector3DBlock &coords)
DCDTrajectoryWriter & operator<< (DCDTrajectoryWriter &dcdWriter, const XYZ &xyz)

Detailed Description

Writes DCD trajectories and updates the number of coordinate sets after each write, no need to know the final number of sets.

Member Typedef Documentation

typedef TypeSelection::Float<4>::type ProtoMol::DCDTrajectoryWriter::float4 [private]
 

typedef TypeSelection::Int<4>::type ProtoMol::DCDTrajectoryWriter::int32 [private]
 

Constructor & Destructor Documentation

ProtoMol::DCDTrajectoryWriter::DCDTrajectoryWriter (  Real  timestep = 1.0,
unsigned int  firststep = 1,
bool  isLittleEndian = ISLITTLEENDIAN
)  [explicit]
 

ProtoMol::DCDTrajectoryWriter::DCDTrajectoryWriter (  const std::string &  filename,
Real  timestep = 1.0,
unsigned int  firststep = 1,
bool  isLittleEndian = ISLITTLEENDIAN
)  [explicit]
 

ProtoMol::DCDTrajectoryWriter::DCDTrajectoryWriter (  const char *  filename,
Real  timestep = 1.0,
unsigned int  firststep = 1,
bool  isLittleEndian = ISLITTLEENDIAN
)  [explicit]
 

Member Function Documentation

bool ProtoMol::DCDTrajectoryWriter::open (  const char *  filename,
Real  timestep,
unsigned int  firststep = 1,
bool  isLittleEndian = ISLITTLEENDIAN
) 
 

bool ProtoMol::DCDTrajectoryWriter::open (  const std::string &  filename,
Real  timestep,
unsigned int  firststep = 1,
bool  isLittleEndian = ISLITTLEENDIAN
) 
 

bool ProtoMol::DCDTrajectoryWriter::open (  Real  timestep,
unsigned int  firststep = 1,
bool  isLittleEndian = ISLITTLEENDIAN
) 
 

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

Implements ProtoMol::File.

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

Implements ProtoMol::File.

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

Implements ProtoMol::File.

bool ProtoMol::DCDTrajectoryWriter::reopen (  unsigned int  numAtoms  )  [private]
 

void ProtoMol::DCDTrajectoryWriter::setFirststep (  unsigned int  firststep  ) 
 

void ProtoMol::DCDTrajectoryWriter::setLittleEndian (  bool  littleEndian  ) 
 

void ProtoMol::DCDTrajectoryWriter::setTimestep (  Real  timestep  ) 
 

bool ProtoMol::DCDTrajectoryWriter::write (  const Vector3DBlock &  coords  ) 
 

Friends And Related Function Documentation

DCDTrajectoryWriter& operator<< (  DCDTrajectoryWriter &  dcdWriter,
const XYZ &  xyz
)  [friend]
 

DCDTrajectoryWriter& operator<< (  DCDTrajectoryWriter &  dcdWriter,
const Vector3DBlock &  coords
)  [friend]
 

Member Data Documentation

bool ProtoMol::DCDTrajectoryWriter::myFirst [private]
 

unsigned int ProtoMol::DCDTrajectoryWriter::myFirstStep [private]
 

bool ProtoMol::DCDTrajectoryWriter::myIsLittleEndian [private]
 

Real ProtoMol::DCDTrajectoryWriter::myTimeStep [private]
 

std::vector<float4> ProtoMol::DCDTrajectoryWriter::myX [private]
 

std::vector<float4> ProtoMol::DCDTrajectoryWriter::myY [private]
 

std::vector<float4> ProtoMol::DCDTrajectoryWriter::myZ [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.