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root/OpenMD/branches/development/src/primitives/CutoffGroup.hpp
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Comparing branches/development/src/primitives/CutoffGroup.hpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC

# Line 50 | Line 50 | namespace OpenMD {
50    class CutoffGroup {
51    public:
52      
53 <    CutoffGroup() {
53 >    CutoffGroup() :  snapshotMan_(NULL) {
54 >
55 >      storage_ = &Snapshot::cgData;
56        haveTotalMass = false;
57        totalMass = 0.0;
58      }
59      
60 +    /**
61 +     * Sets the Snapshot Manager of this cutoffGroup
62 +     */
63 +    void setSnapshotManager(SnapshotManager* sman) {
64 +      snapshotMan_ = sman;
65 +    }
66 +
67 +
68      void addAtom(Atom *atom) {
69        cutoffAtomList.push_back(atom);
70      }
# Line 89 | Line 99 | namespace OpenMD {
99        return totalMass;
100      }
101      
102 <    void getCOM(Vector3d & com) {
102 >    void updateCOM() {
103        std::vector<Atom *>::iterator i;
104        Atom * atom;
105 <      Vector3d pos;
106 <      RealType mass;
107 <      
98 <      com[0] = 0;
99 <      com[1] = 0;
100 <      com[2] = 0;
105 >
106 >      DataStorage&  data = snapshotMan_->getCurrentSnapshot()->*storage_;
107 >    
108        totalMass = getMass();
109        
110        if (cutoffAtomList.size() == 1) {
111 <        com = beginAtom(i)->getPos();
111 >        data.position[localIndex_] = beginAtom(i)->getPos();
112        } else {
113 +        data.position[localIndex_] = V3Zero;
114          for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) {
115 <          mass = atom->getMass();
116 <          pos = atom->getPos();
117 <          com += pos * mass;
110 <        }
111 <        
112 <        com /= totalMass;
115 >          data.position[localIndex_] += atom->getMass() * atom->getPos();
116 >        }        
117 >        data.position[localIndex_] /= totalMass;
118        }
119      }
120 +
121 +
122 +    Vector3d getPos() {
123 +      return ((snapshotMan_->getCurrentSnapshot())->*storage_).position[localIndex_];      
124 +    }
125      
126      int getNumAtom() {
127        return cutoffAtomList.size();
# Line 124 | Line 134 | namespace OpenMD {
134      void setGlobalIndex(int id) {
135        this->globalIndex = id;
136      }
137 +
138 +    /**
139 +     * Returns the local index of this cutoffGroup
140 +     * @return the local index of this cutoffGroup
141 +     */
142 +    int getLocalIndex() {
143 +      return localIndex_;
144 +    }
145 +
146 +    /**
147 +     * Sets the local index of this cutoffGroup
148 +     * @param index new index to be set
149 +     */        
150 +    void setLocalIndex(int index) {
151 +      localIndex_ = index;
152 +    }
153      
154    private:
155      
156      std::vector<Atom *>cutoffAtomList;
157      bool haveTotalMass;
158      RealType totalMass;
159 <    int globalIndex;
159 >    int globalIndex;    
160 >
161 >    int localIndex_;
162 >    DataStoragePointer storage_;
163 >    SnapshotManager* snapshotMan_;
164 >
165    };  
166   } //end namespace OpenMD
167   #endif //PRIMITIVES_CUTOFFGROUP_HPP  

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