--- branches/new_design/OOPSE-3.0/src/primitives/Molecule.hpp 2005/01/04 22:18:06 1900 +++ branches/new_design/OOPSE-3.0/src/primitives/Molecule.hpp 2005/01/04 22:18:36 1901 @@ -35,6 +35,7 @@ #include #include +#include "constraints/ConstraintPair.hpp" #include "math/Vector3.hpp" #include "primitives/Atom.hpp" #include "primitives/RigidBody.hpp" @@ -112,8 +113,10 @@ class Molecule { void addRigidBody(RigidBody *rb); /** add a cutoff group into this molecule */ - void addCutoffGroup(CutoffGroup* cp); + void addCutoffGroup(CutoffGroup* cp); + void addConstraintPair(ConstraintPair* consPair); + /** */ void complete(); @@ -153,8 +156,8 @@ class Molecule { } /** Returns the total number of constraints in this molecule */ - unsigned int getNConstraints() { - return constraints_.size(); + unsigned int getNConstraintPairs() { + return constraintPairs_.size(); } Atom* getAtomAt(unsigned int i) { @@ -228,9 +231,9 @@ class Molecule { */ CutoffGroup* nextCutoffGroup(std::vector::iterator& i); - Constraint* beginConstraint(std::vector::iterator& i); + ConstraintPair* beginConstraintPair(std::vector::iterator& i); - Constraint* nextConstraint(std::vector::iterator& i); + ConstraintPair* nextConstraintPair(std::vector::iterator& i); /** return the total potential energy of short range interaction of this molecule */ @@ -264,7 +267,7 @@ class Molecule { std::vector rigidBodies_; std::vector integrableObjects_; std::vector cutoffGroups_; - std::vector constraints_; + std::vector constraintPairs_; int stampId_; std::string moleculeName_;