PLMD::multicolvar::CatomPack Class Reference

#include <CatomPack.h>

Public Member Functions
void	resize (const unsigned &)
void	setIndex (const unsigned &, const unsigned &)
void	setDerivative (const unsigned &, const Tensor &)
unsigned	getNumberOfAtomsWithDerivatives () const
unsigned	getIndex (const unsigned &) const
double	getDerivative (const unsigned &, const unsigned &, const Vector &) const

Private Attributes
std::vector< unsigned >	indices
std::vector< Tensor >	derivs

Member Function Documentation

getDerivative()

double PLMD::multicolvar::CatomPack::getDerivative ( const unsigned &  iatom, const unsigned &  jcomp, const Vector &  df  ) const

inline

getIndex()

unsigned PLMD::multicolvar::CatomPack::getIndex ( const unsigned &  jind ) const

inline

getNumberOfAtomsWithDerivatives()

unsigned PLMD::multicolvar::CatomPack::getNumberOfAtomsWithDerivatives ( ) const

inline

resize()

void PLMD::multicolvar::CatomPack::resize

(

const unsigned &

size

)

setDerivative()

void PLMD::multicolvar::CatomPack::setDerivative ( const unsigned &  jind, const Tensor &  der  )

inline

setIndex()

void PLMD::multicolvar::CatomPack::setIndex ( const unsigned &  jind, const unsigned &  ind  )

inline

Member Data Documentation

derivs

std::vector<Tensor> PLMD::multicolvar::CatomPack::derivs

private

indices

std::vector<unsigned> PLMD::multicolvar::CatomPack::indices

private

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

• multicolvar/CatomPack.h
• multicolvar/CatomPack.cpp