PLMD::ves::MD_LinearExpansionPES Class Reference

Inheritance diagram for PLMD::ves::MD_LinearExpansionPES:

Public Types
enum	{ unset, commandline, ifile }
	How is the input specified on the command line or in an input file. More...

Public Member Functions
	MD_LinearExpansionPES (const CLToolOptions &co)
std::string	description () const override
	virtual function returning a one-line descriptor for the tool More...
const std::map< std::string, std::string > &	getInputData ()
int	main (FILE *in, FILE *out, PLMD::Communicator &pc) override
	virtual function mapping to the specific main for each tool More...
bool	readInput (int argc, char **argv, FILE *in, FILE *out)
	Read the arguments from the command line. More...
void	setInputData (const std::map< std::string, std::string > &inputData)
	Set the input data: More...

Static Public Member Functions
static void	registerKeywords (Keywords &keys)

Public Attributes
enum PLMD::CLTool:: { ... }	inputdata
	How is the input specified on the command line or in an input file. More...

Protected Member Functions
void	error (const std::string &msg)
	Crash the command line tool with an error. More...
template<class T >
bool	parse (const std::string &key, T &t)
	Get the value of one of the command line arguments. More...
void	parseFlag (const std::string &key, bool &t)
	Find out whether one of the command line flags is present or not. More...
template<class T >
bool	parseVector (const std::string &key, std::vector< T > &t)

Private Member Functions
double	calc_energy (const std::vector< Vector > &, std::vector< Vector > &)
double	calc_temp (const std::vector< Vector > &)
bool	readCommandLineArgs (int argc, char **argv, FILE *out)
	Read the arguments from the command line. More...
bool	readInputFile (int argc, char **argv, FILE *in, FILE *out)
	Read the arguments from an input file specified on the command line. More...
void	setRemainingToDefault (FILE *out)
	Set arguments from the default options provided to Keywords. More...

Private Attributes
size_t	dim
std::string	dim_string_prefix
std::map< std::string, std::string >	inputData
	The data read in from the command line stored in a map with the keywords. More...
const Keywords &	keywords
	The list of keywords for this CLTool. More...
const std::string	name
	The name of this command line tool. More...
std::unique_ptr< LinearBasisSetExpansion >	potential_expansion_pntr

Member Enumeration Documentation

anonymous enum

anonymous enum

inherited

How is the input specified on the command line or in an input file.

Enumerator
unset
commandline
ifile

Constructor & Destructor Documentation

MD_LinearExpansionPES()

PLMD::ves::MD_LinearExpansionPES::MD_LinearExpansionPES ( const CLToolOptions &  co )

explicit

Member Function Documentation

calc_energy()

double PLMD::ves::MD_LinearExpansionPES::calc_energy ( const std::vector< Vector > &  pos, std::vector< Vector > &  forces  )

inlineprivate

calc_temp()

double PLMD::ves::MD_LinearExpansionPES::calc_temp ( const std::vector< Vector > &  vel )

inlineprivate

Double the total kinetic energy of the system

description()

std::string PLMD::ves::MD_LinearExpansionPES::description ( ) const

inlineoverridevirtual

virtual function returning a one-line descriptor for the tool

Reimplemented from PLMD::CLTool.

error()

void PLMD::CLTool::error ( const std::string &  msg )

protectedinherited

Crash the command line tool with an error.

getInputData()

const std::map<std::string,std::string>& PLMD::CLTool::getInputData ( )

inlineinherited

main()

int PLMD::ves::MD_LinearExpansionPES::main ( FILE *  in, FILE *  out, PLMD::Communicator &  pc  )

overridevirtual

virtual function mapping to the specific main for each tool

Implements PLMD::CLTool.

parse()

template<class T >

bool PLMD::CLTool::parse ( const std::string &  key, T &  t  )

protectedinherited

Get the value of one of the command line arguments.

parseFlag()

void PLMD::CLTool::parseFlag ( const std::string &  key, bool &  t  )

protectedinherited

Find out whether one of the command line flags is present or not.

parseVector()

template<class T >

bool PLMD::CLTool::parseVector ( const std::string &  key, std::vector< T > &  t  )

protectedinherited

readCommandLineArgs()

bool PLMD::CLTool::readCommandLineArgs ( int  argc, char **  argv, FILE *  out  )

privateinherited

Read the arguments from the command line.

readInput()

bool PLMD::CLTool::readInput ( int  argc, char **  argv, FILE *  in, FILE *  out  )

inherited

Read the arguments from the command line.

readInputFile()

bool PLMD::CLTool::readInputFile ( int  argc, char **  argv, FILE *  in, FILE *  out  )

privateinherited

Read the arguments from an input file specified on the command line.

registerKeywords()

void PLMD::ves::MD_LinearExpansionPES::registerKeywords ( Keywords &  keys )

static

setInputData()

void PLMD::CLTool::setInputData ( const std::map< std::string, std::string > &  inputData )

inlineinherited

Set the input data:

setRemainingToDefault()

void PLMD::CLTool::setRemainingToDefault ( FILE *  out )

privateinherited

Set arguments from the default options provided to Keywords.

Member Data Documentation

dim

size_t PLMD::ves::MD_LinearExpansionPES::dim

private

dim_string_prefix

std::string PLMD::ves::MD_LinearExpansionPES::dim_string_prefix

private

inputData

std::map<std::string,std::string> PLMD::CLTool::inputData

privateinherited

The data read in from the command line stored in a map with the keywords.

inputdata

enum { ... } PLMD::CLTool::inputdata

How is the input specified on the command line or in an input file.

keywords

const Keywords& PLMD::CLTool::keywords

privateinherited

The list of keywords for this CLTool.

name

const std::string PLMD::CLTool::name

privateinherited

The name of this command line tool.

potential_expansion_pntr

std::unique_ptr<LinearBasisSetExpansion> PLMD::ves::MD_LinearExpansionPES::potential_expansion_pntr

private

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

• ves/MD_LinearExpansionPES.cpp