Public Member Functions | Private Attributes | List of all members
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...
 
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 lengh units from string. More...
 
void setLength (double)
 Set lenght 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 lengh units from string.

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

◆ 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, 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

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