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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 1692 by tim, Mon Nov 1 20:15:58 2004 UTC vs.
Revision 1696 by tim, Tue Nov 2 15:23:46 2004 UTC

# Line 38 | Line 38
38   #include "math/Vector3.hpp"
39   #include "primitives/Atom.hpp"
40   #include "primitives/RigidBody.hpp"
41 + #include "primitives/Bond.hpp"
42 + #include "primitives/Bend.hpp"
43 + #include "primitives/Torsion.hpp"
44 + #include "primitives/CutoffGroup.hpp"
45  
46   namespace oopse{
47  
# Line 63 | Line 67 | class Molecule {
67           * Sets the global index of this molecule.
68           * @param new global index to be set
69           */
70 <        void setGlobalIndex(int index) {
70 >        int setGlobalIndex(int index) {
71              return globalIndex_;
72          }
73          
# Line 131 | Line 135 | class Molecule {
135              return cutoffGroups_.size();
136          }
137  
138 +        /** Returns the total number of constraints in this molecule */
139 +        unsigned int getNConstraints() {
140 +            return constraints_.size();
141 +        }
142 +        
143          /**
144           * Returns the first atom in this molecule and initialize the iterator.
145           * @return the first atom, return NULL if there is not cut off group in this molecule
# Line 198 | Line 207 | class Molecule {
207           */        
208          CutoffGroup* nextCutoffGroup(std::vector<CutoffGroup*>::iterator& i);
209  
210 +        Constraint* beginConstraint(std::vector<Constraint*>::iterator& i);
211 +
212 +        Constraint* nextConstraint(std::vector<Constraint*>::iterator& i);
213 +        
214          //void setStampID( int info ) {stampID = info;}
215  
216          void calcForces( void );
# Line 212 | Line 225 | class Molecule {
225          Vector3d getCom();
226  
227          /** Moves the center of this molecule */
228 <        void moveCom(const Vetor3d& delta);
228 >        void moveCom(const Vector3d& delta);
229  
230          /** Returns the velocity of center of mass of this molecule */
231          Vector3d getComVel();
# Line 220 | Line 233 | class Molecule {
233          /** Returns the total mass of this molecule */
234          double getTotalMass();
235  
236 <        friend std::ostream& operator <<(std::ostream& o, const Molecule& mol);
236 >        friend std::ostream& operator <<(std::ostream& o, Molecule& mol);
237          
238      private:
239          int localIndex_;
# Line 233 | Line 246 | class Molecule {
246          std::vector<RigidBody*> rigidBodies_;
247          std::vector<StuntDouble*> integrableObjects_;
248          std::vector<CutoffGroup*> cutoffGroups_;
249 +        std::vector<Constraint*> constraints_;
250   };
251  
252   } //namespace oopse

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