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Comparing branches/new_design/OOPSE-3.0/src/primitives/CutoffGroup.hpp (file contents):
Revision 1692 by tim, Mon Nov 1 20:15:58 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_
3 < #include "primitives/Atom.hpp"
4 <
5 < class CutoffGroup{
6 < public:
7 <  
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) {
31 <
32 <      totalMass = 0;
33 <      
34 <      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
35 <        mass = atom->getMass();
36 <        totalMass += mass;
37 <      }
38 <
39 <      haveTotalMass = true;
40 <    }
41 <    
42 <    return totalMass;
43 <  }
44 <  
45 <  void getCOM(double com[3]){
46 <
47 <    vector<Atom*>::iterator i;
48 <    Atom* atom;
49 <    double pos[3];
50 <    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 <      com = beginAtom(i)->getPos();
60 <      
61 <    } else {
62 <      
63 <      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
64 <        mass = atom->getMass();
65 <        pos = atom->getPos();
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();}
79 <
80 <  int getGlobalIndex() {return globalIndex;}
81 <  void setGlobalIndex(int id) {this->globalIndex = id;}
82 < private:
83 <  vector<Atom*> cutoffAtomList;
84 <  bool haveTotalMass;
85 <  double totalMass;
86 <  int globalIndex;
87 <
88 < };
89 <
90 < #endif
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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