OOPSE/libmdtools/CutoffGroup.hpp

#ifndef _CUTOFFGROUP_H_
#define _CUTOFFGROUP_H_
#include "Atom.hpp"

class CutoffGroup{
  public:

    void addAtom(Atom* atom) {cutoffAtomList.push_back(atom);}

    Atom* beginAtom(vector<Atom*>::iterator& i){
      i = cutoffAtomList.begin();
      return i != cutoffAtomList.end()? *i : NULL;
    }

    Atom* nextAtom(vector<Atom*>::iterator& i){
      i++;
      return i != cutoffAtomList.end()? *i : NULL;
    }

    double getMass(){
      vector<Atom*>::iterator i;
      Atom* atom;
      double totalMass;
      double mass;
    
      totalMass = 0;

      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
        mass = atom->getMass();
        totalMass += mass;
      }

      return totalMass;
    }
    
    void getCOM(double com[3]){
      vector<Atom*>::iterator i;
      Atom* atom;
      double pos[3];
      double totalMass;
      double mass;
      
      com[0] = 0;
      com[1] = 0;
      com[2] = 0;
      totalMass = 0;

      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
        mass = atom->getMass();
        totalMass += mass;
        atom->getPos(pos);
        com[0] += pos[0] * mass;
        com[1] += pos[1] * mass;
        com[2] += pos[2] * mass;
      }

      com[0] /= totalMass;
      com[1] /= totalMass;
      com[2] /= totalMass;
           
    }
      
    int getNumAtom() {return cutoffAtomList.size();}

  private:
    vector<Atom*> cutoffAtomList;

};

#endif
Revision:	1164
Committed:	Wed May 12 15:02:03 2004 UTC (21 years, 5 months ago) by tim
File size:	1440 byte(s)
Log Message:	fixed a bug in CutoffGroup::getCOM()
#	User	Rev	Content
1	tim	1159	#ifndef _CUTOFFGROUP_H_
2			#define _CUTOFFGROUP_H_
3			#include "Atom.hpp"
4
5			class CutoffGroup{
6			public:
7
8			void addAtom(Atom* atom) {cutoffAtomList.push_back(atom);}
9
10			Atom* beginAtom(vector<Atom*>::iterator& i){
11			i = cutoffAtomList.begin();
12			return i != cutoffAtomList.end()? *i : NULL;
13			}
14
15			Atom* nextAtom(vector<Atom*>::iterator& i){
16			i++;
17			return i != cutoffAtomList.end()? *i : NULL;
18			}
19
20			double getMass(){
21			vector<Atom*>::iterator i;
22			Atom* atom;
23			double totalMass;
24			double mass;
25
26			totalMass = 0;
27
28			for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
29			mass = atom->getMass();
30			totalMass += mass;
31			}
32
33			return totalMass;
34			}
35
36			void getCOM(double com[3]){
37			vector<Atom*>::iterator i;
38			Atom* atom;
39			double pos[3];
40			double totalMass;
41			double mass;
42
43			com[0] = 0;
44			com[1] = 0;
45			com[2] = 0;
46			totalMass = 0;
47
48			for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
49			mass = atom->getMass();
50			totalMass += mass;
51			atom->getPos(pos);
52	tim	1164	com[0] += pos[0] * mass;
53			com[1] += pos[1] * mass;
54			com[2] += pos[2] * mass;
55	tim	1159	}
56
57			com[0] /= totalMass;
58			com[1] /= totalMass;
59			com[2] /= totalMass;
60
61			}
62
63			int getNumAtom() {return cutoffAtomList.size();}
64
65			private:
66			vector<Atom*> cutoffAtomList;
67
68			};
69
70			#endif