Public Member Functions | Private Attributes | List of all members
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< Tensorderivs
 

Member Function Documentation

double PLMD::multicolvar::CatomPack::getDerivative ( const unsigned &  iatom,
const unsigned &  jcomp,
const Vector df 
) const
inline
unsigned PLMD::multicolvar::CatomPack::getIndex ( const unsigned &  jind) const
inline
unsigned PLMD::multicolvar::CatomPack::getNumberOfAtomsWithDerivatives ( ) const
inline
void PLMD::multicolvar::CatomPack::resize ( const unsigned &  size)
void PLMD::multicolvar::CatomPack::setDerivative ( const unsigned &  jind,
const Tensor der 
)
inline
void PLMD::multicolvar::CatomPack::setIndex ( const unsigned &  jind,
const unsigned &  ind 
)
inline

Member Data Documentation

std::vector<Tensor> PLMD::multicolvar::CatomPack::derivs
private
std::vector<unsigned> PLMD::multicolvar::CatomPack::indices
private

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