PLMD::Units Class Reference

#include <Units.h>

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

Private Attributes
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	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	mass
	Units for masses, expressed in amu. More...
std::string	massString
double	time
	Units for time, expressed in ps (e.g. 0.001 means fs) More...
std::string	timeString

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, eV, and Ha.

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 length units from string.

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

setLength() [2/2]

void PLMD::Units::setLength

(

double

s

)

Set length 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, and atomic.

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