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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 1551 by gezelter, Thu Apr 28 18:38:21 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 >        std::cerr << "YO!\n";
112 >        std::cerr << "atipos = " << beginAtom(i)->getPos() << "\n";
113 >        std::cerr << "lI = " << localIndex_ << "\n";
114 >
115 >        data.position[localIndex_] = beginAtom(i)->getPos();
116 >        std::cerr << "YOYO!\n";
117        } else {
118 +        data.position[localIndex_] = V3Zero;
119          for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) {
120 <          mass = atom->getMass();
121 <          pos = atom->getPos();
122 <          com += pos * mass;
110 <        }
111 <        
112 <        com /= totalMass;
120 >          data.position[localIndex_] += atom->getMass() * atom->getPos();
121 >        }        
122 >        data.position[localIndex_] /= totalMass;
123        }
124      }
125 +
126 +
127 +    Vector3d getPos() {
128 +      return ((snapshotMan_->getCurrentSnapshot())->*storage_).position[localIndex_];      
129 +    }
130      
131      int getNumAtom() {
132        return cutoffAtomList.size();
# Line 124 | Line 139 | namespace OpenMD {
139      void setGlobalIndex(int id) {
140        this->globalIndex = id;
141      }
142 +
143 +    /**
144 +     * Returns the local index of this cutoffGroup
145 +     * @return the local index of this cutoffGroup
146 +     */
147 +    int getLocalIndex() {
148 +      return localIndex_;
149 +    }
150 +
151 +    /**
152 +     * Sets the local index of this cutoffGroup
153 +     * @param index new index to be set
154 +     */        
155 +    void setLocalIndex(int index) {
156 +      localIndex_ = index;
157 +    }
158      
159    private:
160      
161      std::vector<Atom *>cutoffAtomList;
162      bool haveTotalMass;
163      RealType totalMass;
164 <    int globalIndex;
164 >    int globalIndex;    
165 >
166 >    int localIndex_;
167 >    DataStoragePointer storage_;
168 >    SnapshotManager* snapshotMan_;
169 >
170    };  
171   } //end namespace OpenMD
172   #endif //PRIMITIVES_CUTOFFGROUP_HPP  

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