eABF Class Reference

#include <eabf.h>

Inheritance diagram for eABF:

eABF1D eABF2D List of all members.

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::eABF (  )  [inline]

Definition at line 25 of file eabf.h.

00025 {}

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.

00029                                                                                        :
00030                 outputfile(_outputfile), outputfreq(_outputfreq), restart(_restart), inputfile(_inputfile),
00031                 outputgrad(_outputgrad), gradfreq(_gradfreq), temperature(_temperature)
00032         {}
        virtual ~eABF() {}

virtual eABF::~eABF (  )  [inline, virtual]

Definition at line 33 of file eabf.h.

00033 {}


Member Function Documentation

virtual bool eABF::calpmf (  )  const [protected, pure virtual]

Implemented in eABF1D.

Referenced by mergefile().

virtual bool eABF::initialize (  )  [protected, pure virtual]

Implemented in eABF1D.

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().

00040         {
00041                 this->inputfile = inputname;
00042                 this->readfile();
00043                 std::string temp = this->outputfile;
00044                 this->outputfile = outputname;
00045                 this->writefile();
00046                 this->calpmf();
00047                 this->outputfile = temp;
00048                 return true;
00049         }

virtual bool eABF::readfile (  )  [protected, pure virtual]

Implemented in eABF1D.

Referenced by mergefile().

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

Definition at line 52 of file eabf.h.

Referenced by Tcl_setcol().

00053         {
00054                 this->col = col;
00055                 return true;
00056         }

virtual bool eABF::update ( const std::string &   )  [pure virtual]

Implemented in eABF1D, and eABF2D.

Referenced by Tcl_updaterun().

virtual bool eABF::writefile (  )  const [protected, pure virtual]

Implemented in eABF1D.

Referenced by mergefile().

virtual bool eABF::writehead ( ofstream_namd  )  const [protected, pure virtual]

Implemented in eABF1D.


Member Data Documentation

std::vector<int> eABF::bins [protected]

Definition at line 91 of file eabf.h.

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

std::vector<int> eABF::col [protected]

Definition at line 104 of file eabf.h.

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

int eABF::gradfreq [protected]

Definition at line 82 of file eabf.h.

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

std::string eABF::inputfile [protected]

Definition at line 76 of file eabf.h.

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

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().

int eABF::line [protected]

Definition at line 102 of file eabf.h.

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

std::vector<double> eABF::lowerboundary [protected]

Definition at line 61 of file eabf.h.

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

std::vector<int> eABF::max [protected]

Definition at line 89 of file eabf.h.

Referenced by eABF1D::initialize().

std::vector<int> eABF::min [protected]

Definition at line 90 of file eabf.h.

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

std::string eABF::outputfile [protected]

Definition at line 67 of file eabf.h.

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

int eABF::outputfreq [protected]

Definition at line 70 of file eabf.h.

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

bool eABF::outputgrad [protected]

Definition at line 79 of file eabf.h.

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

bool eABF::restart [protected]

Definition at line 73 of file eabf.h.

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

double eABF::temperature [protected]

Definition at line 85 of file eabf.h.

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

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().

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(), eABF2D::update(), eABF1D::update(), eABF1D::writefile(), and eABF1D::writehead().


The documentation for this class was generated from the following file:
Generated on Tue Nov 21 01:17:18 2017 for NAMD by  doxygen 1.4.7