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Commit 5b45d959 authored by Giovanni Bussi's avatar Giovanni Bussi
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Added access to absolute atom index in Colvars

Just use getAbsoluteIndex(i) to get the absolute number of i-th atom.
parent 2758843f
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...@@ -48,6 +48,8 @@ protected: ...@@ -48,6 +48,8 @@ protected:
int getNatoms()const{return indexes.size();}; int getNatoms()const{return indexes.size();};
/// Compute the pbc distance between two positions /// Compute the pbc distance between two positions
Vector pbcDistance(const Vector&,const Vector&)const; Vector pbcDistance(const Vector&,const Vector&)const;
/// Get the absolute index of an atom
int getAbsoluteIndex(int i)const;
public: public:
...@@ -79,6 +81,10 @@ double ActionAtomistic::getCharges(int i)const{ ...@@ -79,6 +81,10 @@ double ActionAtomistic::getCharges(int i)const{
return charges[i]; return charges[i];
} }
inline
int ActionAtomistic::getAbsoluteIndex(int i)const{
return indexes[i];
}
inline inline
const std::vector<Vector> & ActionAtomistic::getPositions()const{ const std::vector<Vector> & ActionAtomistic::getPositions()const{
......
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