1 |
tim |
1692 |
#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
|