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root/group/branches/new_design/OOPSE-3.0/src/primitives/Molecule.hpp
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Comparing branches/new_design/OOPSE-3.0/src/primitives/Molecule.hpp (file contents):
Revision 1900 by tim, Fri Dec 3 21:30:30 2004 UTC vs.
Revision 1901 by tim, Tue Jan 4 22:18:36 2005 UTC

# Line 35 | Line 35
35   #include <vector>
36   #include <iostream>
37  
38 + #include "constraints/ConstraintPair.hpp"
39   #include "math/Vector3.hpp"
40   #include "primitives/Atom.hpp"
41   #include "primitives/RigidBody.hpp"
# Line 112 | Line 113 | class Molecule {
113          void addRigidBody(RigidBody *rb);
114  
115          /** add a cutoff group into this molecule */
116 <        void addCutoffGroup(CutoffGroup* cp);        
116 >        void addCutoffGroup(CutoffGroup* cp);    
117  
118 +        void addConstraintPair(ConstraintPair* consPair);
119 +
120          /** */
121          void complete();
122  
# Line 153 | Line 156 | class Molecule {
156          }
157  
158          /** Returns the total number of constraints in this molecule */
159 <        unsigned int getNConstraints() {
160 <            return constraints_.size();
159 >        unsigned int getNConstraintPairs() {
160 >            return constraintPairs_.size();
161          }
162  
163          Atom* getAtomAt(unsigned int i) {
# Line 228 | Line 231 | class Molecule {
231           */        
232          CutoffGroup* nextCutoffGroup(std::vector<CutoffGroup*>::iterator& i);
233  
234 <        Constraint* beginConstraint(std::vector<Constraint*>::iterator& i);
234 >        ConstraintPair* beginConstraintPair(std::vector<ConstraintPair*>::iterator& i);
235  
236 <        Constraint* nextConstraint(std::vector<Constraint*>::iterator& i);
236 >        ConstraintPair* nextConstraintPair(std::vector<ConstraintPair*>::iterator& i);
237          
238  
239          /** return the total potential energy of short range interaction of this molecule */
# Line 264 | Line 267 | class Molecule {
267          std::vector<RigidBody*> rigidBodies_;
268          std::vector<StuntDouble*> integrableObjects_;
269          std::vector<CutoffGroup*> cutoffGroups_;
270 <        std::vector<Constraint*> constraints_;
270 >        std::vector<ConstraintPair*> constraintPairs_;
271  
272          int stampId_;
273          std::string moleculeName_;

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