diff --git a/src/ActionAtomistic.h b/src/ActionAtomistic.h index 239929d56f2593ce9e711749f82c9ccdca0a556b..bd369bee5afa15c055e3b2f9c6d45cb125def4f2 100644 --- a/src/ActionAtomistic.h +++ b/src/ActionAtomistic.h @@ -48,6 +48,8 @@ protected: int getNatoms()const{return indexes.size();}; /// Compute the pbc distance between two positions Vector pbcDistance(const Vector&,const Vector&)const; +/// Get the absolute index of an atom + int getAbsoluteIndex(int i)const; public: @@ -79,6 +81,10 @@ double ActionAtomistic::getCharges(int i)const{ return charges[i]; } +inline +int ActionAtomistic::getAbsoluteIndex(int i)const{ + return indexes[i]; +} inline const std::vector<Vector> & ActionAtomistic::getPositions()const{