eABF Class Reference

#include <eabf.h>

Inheritance diagram for eABF:

Public Member Functions
	eABF ()
	eABF (const std::string &_outputfile, const int _outputfreq, const bool _restart, const std::string &_inputfile, const bool _outputgrad, const int _gradfreq, const double _temperature)
virtual	~eABF ()
virtual bool	update (const std::string &)=0
bool	mergefile (const std::string &inputname, const std::string &outputname)
bool	setcolumn (std::vector< int > col)

Protected Member Functions
virtual bool	initialize ()=0
virtual bool	readfile ()=0
virtual bool	writefile () const =0
virtual bool	writehead (ofstream_namd &) const =0
virtual bool	calpmf () const =0

Protected Attributes
std::vector< double >	lowerboundary
std::vector< double >	upperboundary
std::vector< double >	width
std::string	outputfile
int	outputfreq
bool	restart
std::string	inputfile
bool	outputgrad
int	gradfreq
double	temperature
std::vector< int >	max
std::vector< int >	min
std::vector< int >	bins
std::vector< double >	krestr
int	line
std::vector< int >	col

Detailed Description

Definition at line 22 of file eabf.h.

Constructor & Destructor Documentation

eABF() [1/2]

eABF::eABF ( )

inline

Definition at line 25 of file eabf.h.

{}

eABF() [2/2]

eABF::eABF ( const std::string &  _outputfile, const int  _outputfreq, const bool  _restart, const std::string &  _inputfile, const bool  _outputgrad, const int  _gradfreq, const double  _temperature  )

inline

Definition at line 26 of file eabf.h.

                                                                                       :
                outputfile(_outputfile), outputfreq(_outputfreq), restart(_restart), inputfile(_inputfile),
                outputgrad(_outputgrad), gradfreq(_gradfreq), temperature(_temperature)
        {}

~eABF()

virtual eABF::~eABF ( )

inlinevirtual

Definition at line 33 of file eabf.h.

{}

Member Function Documentation

calpmf()

virtual bool eABF::calpmf ( ) const

protectedpure virtual

Implemented in eABF1D.

Referenced by mergefile().

initialize()

virtual bool eABF::initialize ( )

protectedpure virtual

Implemented in eABF1D.

mergefile()

bool eABF::mergefile ( const std::string &  inputname, const std::string &  outputname  )

inline

Definition at line 39 of file eabf.h.

References calpmf(), inputfile, outputfile, readfile(), and writefile().

Referenced by Tcl_mergefile().

        {
                this->inputfile = inputname;
                this->readfile();
                std::string temp = this->outputfile;
                this->outputfile = outputname;
                this->writefile();
                this->calpmf();
                this->outputfile = temp;
                return true;
        }

readfile()

virtual bool eABF::readfile ( )

protectedpure virtual

Implemented in eABF1D.

Referenced by mergefile().

setcolumn()

bool eABF::setcolumn ( std::vector< int >  col )

inline

Definition at line 52 of file eabf.h.

References col.

Referenced by Tcl_setcol().

        {
                this->col = col;
                return true;
        }

update()

virtual bool eABF::update ( const std::string &  )

pure virtual

Implemented in eABF2D, and eABF1D.

Referenced by Tcl_updaterun().

writefile()

virtual bool eABF::writefile ( ) const

protectedpure virtual

Implemented in eABF1D.

Referenced by mergefile().

writehead()

virtual bool eABF::writehead ( ofstream_namd &  ) const

protectedpure virtual

Implemented in eABF1D.

Member Data Documentation

bins

std::vector<int> eABF::bins

protected

Definition at line 91 of file eabf.h.

Referenced by eABF1D::calpmf(), eABF1D::initialize(), eABF1D::update(), eABF2D::update(), eABF1D::writefile(), eABF1D::writehead(), and eABF2D::~eABF2D().

col

std::vector<int> eABF::col

protected

Definition at line 104 of file eabf.h.

Referenced by setcolumn(), eABF1D::update(), and eABF2D::update().

gradfreq

int eABF::gradfreq

protected

Definition at line 82 of file eabf.h.

Referenced by eABF1D::update(), and eABF2D::update().

inputfile

std::string eABF::inputfile

protected

Definition at line 76 of file eabf.h.

Referenced by mergefile(), and eABF1D::readfile().

krestr

std::vector<double> eABF::krestr

protected

Definition at line 93 of file eabf.h.

Referenced by eABF1D::calpmf(), eABF1D::eABF1D(), eABF2D::eABF2D(), eABF1D::readfile(), and eABF1D::writefile().

line

int eABF::line

protected

Definition at line 102 of file eabf.h.

Referenced by eABF1D::initialize(), eABF1D::readfile(), eABF1D::update(), eABF2D::update(), and eABF1D::writefile().

lowerboundary

std::vector<double> eABF::lowerboundary

protected

Definition at line 61 of file eabf.h.

Referenced by eABF1D::calpmf(), eABF1D::convertscale(), eABF1D::eABF1D(), eABF2D::eABF2D(), eABF1D::initialize(), eABF1D::writefile(), and eABF1D::writehead().

max

std::vector<int> eABF::max

protected

Definition at line 89 of file eabf.h.

Referenced by eABF1D::initialize().

min

std::vector<int> eABF::min

protected

Definition at line 90 of file eabf.h.

Referenced by eABF1D::calpmf(), eABF1D::initialize(), eABF1D::update(), and eABF2D::update().

outputfile

std::string eABF::outputfile

protected

Definition at line 67 of file eabf.h.

Referenced by eABF1D::calpmf(), mergefile(), and eABF1D::writefile().

outputfreq

int eABF::outputfreq

protected

Definition at line 70 of file eabf.h.

Referenced by eABF1D::update(), and eABF2D::update().

outputgrad

bool eABF::outputgrad

protected

Definition at line 79 of file eabf.h.

Referenced by eABF1D::update(), and eABF2D::update().

restart

bool eABF::restart

protected

Definition at line 73 of file eabf.h.

Referenced by eABF1D::eABF1D(), and eABF2D::eABF2D().

temperature

double eABF::temperature

protected

Definition at line 85 of file eabf.h.

Referenced by eABF1D::calpmf(), eABF1D::readfile(), and eABF1D::writefile().

upperboundary

std::vector<double> eABF::upperboundary

protected

Definition at line 62 of file eabf.h.

Referenced by eABF1D::calpmf(), eABF1D::eABF1D(), eABF2D::eABF2D(), and eABF1D::initialize().

width

std::vector<double> eABF::width

protected

Definition at line 63 of file eabf.h.

Referenced by eABF1D::calpmf(), eABF1D::convertscale(), eABF1D::eABF1D(), eABF2D::eABF2D(), eABF1D::initialize(), eABF1D::update(), eABF2D::update(), eABF1D::writefile(), and eABF1D::writehead().

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

• eabf.h