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root/group/branches/new_design/OOPSE-3.0/src/primitives/CutoffGroup.hpp
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Comparing branches/new_design/OOPSE-3.0/src/primitives/CutoffGroup.hpp (file contents):
Revision 1683, Thu Oct 28 22:34:02 2004 UTC vs.
Revision 1734 by tim, Fri Nov 12 07:05:43 2004 UTC

# Line 1 | Line 1
1 < #ifndef _CUTOFFGROUP_H_
2 < #define _CUTOFFGROUP_H_
1 > #ifndef PRIMITIVES_CUTOFFGROUP_HPP
2 >
3 > #define PRIMITIVES_CUTOFFGROUP_HPP
4 >
5   #include "primitives/Atom.hpp"
6 + #include "math/Vector3.hpp"
7  
8 < class CutoffGroup{
9 < public:
10 <  
8 <  CutoffGroup() {
9 <    haveTotalMass = false;
10 <    totalMass = 0.0;
11 <  }
12 <  
13 <  void addAtom(Atom* atom) {cutoffAtomList.push_back(atom);}
14 <  
15 <  Atom* beginAtom(vector<Atom*>::iterator& i){
16 <    i = cutoffAtomList.begin();
17 <    return i != cutoffAtomList.end()? *i : NULL;
18 <  }
19 <  
20 <  Atom* nextAtom(vector<Atom*>::iterator& i){
21 <    i++;
22 <    return i != cutoffAtomList.end()? *i : NULL;
23 <  }
24 <  
25 <  double getMass(){
26 <    vector<Atom*>::iterator i;
27 <    Atom* atom;
28 <    double mass;
29 <    
30 <    if (!haveTotalMass) {
8 > namespace oopse {
9 > class CutoffGroup {
10 >    public:
11  
12 <      totalMass = 0;
13 <      
14 <      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
15 <        mass = atom->getMass();
36 <        totalMass += mass;
37 <      }
12 >        CutoffGroup() {
13 >            haveTotalMass = false;
14 >            totalMass = 0.0;
15 >        }
16  
17 <      haveTotalMass = true;
18 <    }
19 <    
42 <    return totalMass;
43 <  }
44 <  
45 <  void getCOM(double com[3]){
17 >        void addAtom(Atom *atom) {
18 >            cutoffAtomList.push_back(atom);
19 >        }
20  
21 <    vector<Atom*>::iterator i;
22 <    Atom* atom;
23 <    double pos[3];
24 <    double mass;
51 <    
52 <    com[0] = 0;
53 <    com[1] = 0;
54 <    com[2] = 0;
55 <    totalMass = getMass();    
56 <    
57 <    if (cutoffAtomList.size() == 1) {
58 <      
59 <      beginAtom(i)->getPos(com);
60 <      
61 <    } else {
62 <      
63 <      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
64 <        mass = atom->getMass();
65 <        atom->getPos(pos);
66 <        com[0] += pos[0] * mass;
67 <        com[1] += pos[1] * mass;
68 <        com[2] += pos[2] * mass;
69 <      }
70 <      
71 <      com[0] /= totalMass;
72 <      com[1] /= totalMass;
73 <      com[2] /= totalMass;
74 <    }
75 <    
76 <  }
77 <  
78 <  int getNumAtom() {return cutoffAtomList.size();}
21 >        Atom *beginAtom(std::vector<Atom *>::iterator & i) {
22 >            i = cutoffAtomList.begin();
23 >            return i != cutoffAtomList.end() ? *i : NULL;
24 >        }
25  
26 <  int getGlobalIndex() {return globalIndex;}
27 <  void setGlobalIndex(int id) {this->globalIndex = id;}
28 < private:
29 <  vector<Atom*> cutoffAtomList;
84 <  bool haveTotalMass;
85 <  double totalMass;
86 <  int globalIndex;
26 >        Atom *nextAtom(std::vector<Atom *>::iterator & i) {
27 >            i++;
28 >            return i != cutoffAtomList.end() ? *i : NULL;
29 >        }
30  
31 +        double getMass() {
32 +            std::vector<Atom *>::iterator i;
33 +            Atom * atom;
34 +            double mass;
35 +
36 +            if (!haveTotalMass) {
37 +                totalMass = 0;
38 +
39 +                for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) {
40 +                    mass = atom->getMass();
41 +                    totalMass += mass;
42 +                }
43 +
44 +                haveTotalMass = true;
45 +            }
46 +
47 +            return totalMass;
48 +        }
49 +
50 +        void getCOM(Vector3d & com) {
51 +            std::vector<Atom *>::iterator i;
52 +            Atom * atom;
53 +            Vector3d pos;
54 +            double mass;
55 +
56 +            com[0] = 0;
57 +            com[1] = 0;
58 +            com[2] = 0;
59 +            totalMass = getMass();
60 +
61 +            if (cutoffAtomList.size() == 1) {
62 +                com = beginAtom(i)->getPos();
63 +            } else {
64 +                for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) {
65 +                    mass = atom->getMass();
66 +                    pos = atom->getPos();
67 +                    com += pos * mass;
68 +                }
69 +
70 +                com /= totalMass;
71 +            }
72 +        }
73 +
74 +        int getNumAtom() {
75 +            return cutoffAtomList.size();
76 +        }
77 +
78 +        int getGlobalIndex() {
79 +            return globalIndex;
80 +        }
81 +
82 +        void setGlobalIndex(int id) {
83 +            this->globalIndex = id;
84 +        }
85 +
86 +    private:
87 +
88 +        std::vector<Atom *>cutoffAtomList;
89 +        bool haveTotalMass;
90 +        double totalMass;
91 +        int globalIndex;
92   };
93  
94 < #endif
94 > }      //end namespace oopse
95 >
96 > #endif //PRIMITIVES_CUTOFFGROUP_HPP  

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