PLMD::Units Class Reference

Small utility class that contains information about units. More...

#include <Units.h>

Public Member Functions
	Units ()
	Constructor, setting default values (1.0) More...
void	setEnergy (const std::string &)
	Set energy units from string. More...
void	setTime (const std::string &)
	Set time units from string. More...
void	setLength (const std::string &)
	Set lengh units from string. More...
void	setCharge (const std::string &)
	Set charge units from string. More...
void	setMass (const std::string &)
	Set mass units from string. More...
void	setEnergy (double)
	Set energy units from double. More...
void	setTime (double)
	Set time units from double. More...
void	setLength (double)
	Set lenght units from double. More...
void	setCharge (double)
	Set charge units from double. More...
void	setMass (double)
	Set mass units from double. More...
const double &	getEnergy () const
	Get energy units as double. More...
const double &	getLength () const
	Get length units as double. More...
const double &	getTime () const
	Get time units as double. More...
const double &	getCharge () const
	Get charge units as double. More...
const double &	getMass () const
	Get mass units as double. More...
const std::string &	getEnergyString () const
	Get energy units as string. More...
const std::string &	getLengthString () const
	Get length units as string. More...
const std::string &	getTimeString () const
	Get time units as string. More...
const std::string &	getChargeString () const
	Get charge units as string. More...
const std::string &	getMassString () const
	Get mass units as string. More...

Private Attributes
double	energy
	Units for energy, expressed in kj/mol (e.g. 4.184 means kcal/mol) More...
std::string	energyString
double	length
	Units for length, expressed in nm (e.g. 0.1 means A) More...
std::string	lengthString
double	time
	Units for time, expressed in ps (e.g. 0.001 means fs) More...
std::string	timeString
double	charge
	Units for charges, expressed in proton charge (e.g. 1./18.2223 are sqrt(kcal/mol*A), as used in Amber) More...
std::string	chargeString
double	mass
	Units for masses, expressed in amu. More...
std::string	massString

Detailed Description

Small utility class that contains information about units.

This class can be used to contain in a single place all the information about units. Units are expressed in terms of standard PLUMED units, i.e. kj/mol, nm, and ps. Units can be set as double or as string. In the latter case, one can also use strings such as kcal/mol.

Constructor & Destructor Documentation

Units()

PLMD::Units::Units

(

)

Constructor, setting default values (1.0)

Member Function Documentation

getCharge()

const double & PLMD::Units::getCharge ( ) const

inline

Get charge units as double.

getChargeString()

const std::string & PLMD::Units::getChargeString ( ) const

inline

Get charge units as string.

getEnergy()

const double & PLMD::Units::getEnergy ( ) const

inline

Get energy units as double.

getEnergyString()

const std::string & PLMD::Units::getEnergyString ( ) const

inline

Get energy units as string.

getLength()

const double & PLMD::Units::getLength ( ) const

inline

Get length units as double.

getLengthString()

const std::string & PLMD::Units::getLengthString ( ) const

inline

Get length units as string.

getMass()

const double & PLMD::Units::getMass ( ) const

inline

Get mass units as double.

getMassString()

const std::string & PLMD::Units::getMassString ( ) const

inline

Get mass units as string.

getTime()

const double & PLMD::Units::getTime ( ) const

inline

Get time units as double.

getTimeString()

const std::string & PLMD::Units::getTimeString ( ) const

inline

Get time units as string.

setCharge() [1/2]

void PLMD::Units::setCharge

(

const std::string &

s

)

Set charge units from string.

setCharge() [2/2]

void PLMD::Units::setCharge

(

double

s

)

Set charge units from double.

Should be specified in units of proton charge.

setEnergy() [1/2]

void PLMD::Units::setEnergy

(

const std::string &

s

)

Set energy units from string.

Also understands the following strings: kj/mol, kcal/mol, j/mol, and eV.

setEnergy() [2/2]

void PLMD::Units::setEnergy

(

double

s

)

Set energy units from double.

Should be specified in units of kj/mol (e.g. 4.184 means kcal/mol)

setLength() [1/2]

void PLMD::Units::setLength

(

const std::string &

s

)

Set lengh units from string.

Also understands the following strings: nm, A, um.

setLength() [2/2]

void PLMD::Units::setLength

(

double

s

)

Set lenght units from double.

Should be specified in units of nm (e.g. 0.1 means A)

setMass() [1/2]

void PLMD::Units::setMass

(

const std::string &

s

)

Set mass units from string.

setMass() [2/2]

void PLMD::Units::setMass

(

double

s

)

Set mass units from double.

Should be specified in units of amu.

setTime() [1/2]

void PLMD::Units::setTime

(

const std::string &

s

)

Set time units from string.

Also understands the following strings: ps, ns, fs.

setTime() [2/2]

void PLMD::Units::setTime

(

double

s

)

Set time units from double.

Should be specified in units of ps (e.g. 0.001 means fs)

Member Data Documentation

charge

double PLMD::Units::charge

private

Units for charges, expressed in proton charge (e.g. 1./18.2223 are sqrt(kcal/mol*A), as used in Amber)

chargeString

std::string PLMD::Units::chargeString

private

energy

double PLMD::Units::energy

private

Units for energy, expressed in kj/mol (e.g. 4.184 means kcal/mol)

energyString

std::string PLMD::Units::energyString

private

length

double PLMD::Units::length

private

Units for length, expressed in nm (e.g. 0.1 means A)

lengthString

std::string PLMD::Units::lengthString

private

mass

double PLMD::Units::mass

private

Units for masses, expressed in amu.

massString

std::string PLMD::Units::massString

private

time

double PLMD::Units::time

private

Units for time, expressed in ps (e.g. 0.001 means fs)

timeString

std::string PLMD::Units::timeString

private

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

• tools/Units.h
• tools/Units.cpp