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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 1701 by tim, Wed Nov 3 16:08:43 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/SRI.hpp"
45 + #include "primitives/CutoffGroup.hpp"
46  
47   namespace oopse{
48  
49 + class Constraint;
50 +
51   /**
52   * @class Molecule Molecule.hpp "primitives/Molecule.hpp"
53   * @brief
# Line 63 | Line 70 | class Molecule {
70           * Sets the global index of this molecule.
71           * @param new global index to be set
72           */
73 <        void setGlobalIndex(int index) {
73 >        int setGlobalIndex(int index) {
74              return globalIndex_;
75          }
76          
# Line 131 | Line 138 | class Molecule {
138              return cutoffGroups_.size();
139          }
140  
141 +        /** Returns the total number of constraints in this molecule */
142 +        unsigned int getNConstraints() {
143 +            return constraints_.size();
144 +        }
145 +        
146          /**
147           * Returns the first atom in this molecule and initialize the iterator.
148           * @return the first atom, return NULL if there is not cut off group in this molecule
# Line 198 | Line 210 | class Molecule {
210           */        
211          CutoffGroup* nextCutoffGroup(std::vector<CutoffGroup*>::iterator& i);
212  
213 +        Constraint* beginConstraint(std::vector<Constraint*>::iterator& i);
214 +
215 +        Constraint* nextConstraint(std::vector<Constraint*>::iterator& i);
216 +        
217          //void setStampID( int info ) {stampID = info;}
218  
219          void calcForces( void );
# Line 212 | Line 228 | class Molecule {
228          Vector3d getCom();
229  
230          /** Moves the center of this molecule */
231 <        void moveCom(const Vetor3d& delta);
231 >        void moveCom(const Vector3d& delta);
232  
233          /** Returns the velocity of center of mass of this molecule */
234          Vector3d getComVel();
# Line 220 | Line 236 | class Molecule {
236          /** Returns the total mass of this molecule */
237          double getTotalMass();
238  
239 <        friend std::ostream& operator <<(std::ostream& o, const Molecule& mol);
239 >        friend std::ostream& operator <<(std::ostream& o, Molecule& mol);
240          
241      private:
242          int localIndex_;
# Line 233 | Line 249 | class Molecule {
249          std::vector<RigidBody*> rigidBodies_;
250          std::vector<StuntDouble*> integrableObjects_;
251          std::vector<CutoffGroup*> cutoffGroups_;
252 +        std::vector<Constraint*> constraints_;
253   };
254  
255   } //namespace oopse

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