votca::csg::DLPOLYTopologyReader Class Reference

class for reading dlpoly topology files More...

#include <dlpolytopologyreader.h>

Inheritance diagram for votca::csg::DLPOLYTopologyReader:

Collaboration diagram for votca::csg::DLPOLYTopologyReader:

Public Member Functions
	DLPOLYTopologyReader ()=default
bool	ReadTopology (std::string file, Topology &top) override
	read a topology file
void	setFname (std::string name)
	set the topology file name: name.dlpf (convention: ".dlpf"="FIELD")
std::string	getFname ()
	get the topology file name: name.dlpf (convention: ".dlpf"="FIELD")
Public Member Functions inherited from votca::csg::TopologyReader
virtual	~TopologyReader ()=default
virtual bool	ReadTopology (std::string file, Topology &top)=0
	open, read and close topology file

Public Attributes
const tools::DistanceUnit	distance_unit = tools::DistanceUnit::angstroms
	Set default units.
const tools::MassUnit	mass_unit = tools::MassUnit::atomic_mass_units
const tools::TimeUnit	time_unit = tools::TimeUnit::picoseconds
const tools::ChargeUnit	charge_unit = tools::ChargeUnit::e
const tools::MolarEnergyUnit	molar_energy_unit
const tools::VelocityUnit	velocity_unit
const tools::MolarForceUnit	force_unit

Private Member Functions
std::string	NextKeyline_ (std::ifstream &fs, const char *wspace)
std::string	NextKeyInt_ (std::ifstream &fs, const char *wspace, const std::string &word, Index &ival)
bool	isKeyInt_ (const std::string &line, const char *wspace, const std::string &word, Index &ival)

Private Attributes
std::string	fname_

Additional Inherited Members
Static Public Member Functions inherited from votca::csg::TopologyReader
static void	RegisterPlugins (void)

Detailed Description

class for reading dlpoly topology files

This class encapsulates the dlpoly topology reading functions and provides an interface to fill a topolgy class

Definition at line 42 of file dlpolytopologyreader.h.

Constructor & Destructor Documentation

DLPOLYTopologyReader()

votca::csg::DLPOLYTopologyReader::DLPOLYTopologyReader ( )

default

Member Function Documentation

getFname()

std::string votca::csg::DLPOLYTopologyReader::getFname ( )

inline

get the topology file name: name.dlpf (convention: ".dlpf"="FIELD")

Definition at line 66 of file dlpolytopologyreader.h.

isKeyInt_()

bool votca::csg::DLPOLYTopologyReader::isKeyInt_ ( const std::string &  line, const char *  wspace, const std::string &  word, Index &  ival  )

private

function to check if the given (last read) directive line starts with a given keyword and has an integer value at the end

Definition at line 101 of file dlpolytopologyreader.cc.

NextKeyInt_()

string votca::csg::DLPOLYTopologyReader::NextKeyInt_ ( std::ifstream &  fs, const char *  wspace, const std::string &  word, Index &  ival  )

private

function to read the next line containing only a given keyword and an integer value after it (only skipping comments!)

Definition at line 67 of file dlpolytopologyreader.cc.

NextKeyline_()

string votca::csg::DLPOLYTopologyReader::NextKeyline_ ( std::ifstream &  fs, const char *  wspace  )

private

function to find and read the next line starting with a keyword/directive (skipping comments starting with "#" or ";")

Definition at line 44 of file dlpolytopologyreader.cc.

ReadTopology()

bool votca::csg::DLPOLYTopologyReader::ReadTopology ( std::string  file, Topology &  top  )

overridevirtual

read a topology file

Implements votca::csg::TopologyReader.

Definition at line 143 of file dlpolytopologyreader.cc.

setFname()

void votca::csg::DLPOLYTopologyReader::setFname ( std::string  name )

inline

set the topology file name: name.dlpf (convention: ".dlpf"="FIELD")

Definition at line 61 of file dlpolytopologyreader.h.

Member Data Documentation

charge_unit

const tools::ChargeUnit votca::csg::DLPOLYTopologyReader::charge_unit = tools::ChargeUnit::e

Definition at line 50 of file dlpolytopologyreader.h.

distance_unit

const tools::DistanceUnit votca::csg::DLPOLYTopologyReader::distance_unit = tools::DistanceUnit::angstroms

Set default units.

Definition at line 47 of file dlpolytopologyreader.h.

fname_

std::string votca::csg::DLPOLYTopologyReader::fname_

private

Definition at line 69 of file dlpolytopologyreader.h.

force_unit

const tools::MolarForceUnit votca::csg::DLPOLYTopologyReader::force_unit

Initial value:

=
      tools::MolarForceUnit::kilojoules_per_mole_angstrom

Definition at line 55 of file dlpolytopologyreader.h.

mass_unit

const tools::MassUnit votca::csg::DLPOLYTopologyReader::mass_unit = tools::MassUnit::atomic_mass_units

Definition at line 48 of file dlpolytopologyreader.h.

molar_energy_unit

const tools::MolarEnergyUnit votca::csg::DLPOLYTopologyReader::molar_energy_unit

Initial value:

=
      tools::MolarEnergyUnit::joules_per_mole

Definition at line 51 of file dlpolytopologyreader.h.

time_unit

const tools::TimeUnit votca::csg::DLPOLYTopologyReader::time_unit = tools::TimeUnit::picoseconds

Definition at line 49 of file dlpolytopologyreader.h.

velocity_unit

const tools::VelocityUnit votca::csg::DLPOLYTopologyReader::velocity_unit

Initial value:

=
      tools::VelocityUnit::angstroms_per_picosecond

Definition at line 53 of file dlpolytopologyreader.h.

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

• csg/src/libcsg/modules/io/dlpolytopologyreader.h
• csg/src/libcsg/modules/io/dlpolytopologyreader.cc