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Comparing branches/new_design/OOPSE-2.0/src/primitives/CutoffGroup.hpp (file contents):
Revision 1733 by tim, Mon Nov 1 22:52:57 2004 UTC vs.
Revision 1734 by tim, Fri Nov 12 07:05:43 2004 UTC

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

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