src/primitives/CutoffGroup.hpp

#ifndef PRIMITIVES_CUTOFFGROUP_HPP
#define PRIMITIVES_CUTOFFGROUP_HPP

#include "primitives/Atom.hpp"
#include "math/Vector3.hpp"

namespace oopse {

class CutoffGroup{
public:
  
  CutoffGroup() { 
    haveTotalMass = false; 
    totalMass = 0.0;
  }
  
  void addAtom(Atom* atom) {cutoffAtomList.push_back(atom);}
  
  Atom* beginAtom(std::vector<Atom*>::iterator& i){
    i = cutoffAtomList.begin();
    return i != cutoffAtomList.end()? *i : NULL;
  }
  
  Atom* nextAtom(std::vector<Atom*>::iterator& i){
    i++;
    return i != cutoffAtomList.end()? *i : NULL;
  }
  
  double getMass(){
    std::vector<Atom*>::iterator i;
    Atom* atom;
    double mass;
    
    if (!haveTotalMass) {

      totalMass = 0;
      
      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
        mass = atom->getMass();
        totalMass += mass;
      }

      haveTotalMass = true;
    }
    
    return totalMass;
  }
  
  void getCOM(Vector3d& com){

    std::vector<Atom*>::iterator i;
    Atom* atom;
    Vector3d pos;
    double mass;
    
    com[0] = 0;
    com[1] = 0;
    com[2] = 0;
    totalMass = getMass();    
    
    if (cutoffAtomList.size() == 1) {
      
      com = beginAtom(i)->getPos();
      
    } else {
      
      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
        mass = atom->getMass();
        pos = atom->getPos();
        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();}

  int getGlobalIndex() {return globalIndex;}
  void setGlobalIndex(int id) {this->globalIndex = id;}
private:
  std::vector<Atom*> cutoffAtomList;
  bool haveTotalMass;
  double totalMass;
  int globalIndex;

};

}//end namespace oopse
#endif //PRIMITIVES_CUTOFFGROUP_HPP
Revision:	1695
Committed:	Mon Nov 1 22:52:57 2004 UTC (19 years, 9 months ago) by tim
File size:	1999 byte(s)
Log Message:	Molecule, Atom, DirectionalAtom, RigidBody and StuntDouble classes get compiled
#	User	Rev	Content
1	tim	1695	#ifndef PRIMITIVES_CUTOFFGROUP_HPP
2			#define PRIMITIVES_CUTOFFGROUP_HPP
3
4	tim	1692	#include "primitives/Atom.hpp"
5	tim	1695	#include "math/Vector3.hpp"
6	tim	1692
7	tim	1695	namespace oopse {
8
9	tim	1692	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	tim	1695	Atom* beginAtom(std::vector<Atom*>::iterator& i){
20	tim	1692	i = cutoffAtomList.begin();
21			return i != cutoffAtomList.end()? *i : NULL;
22			}
23
24	tim	1695	Atom* nextAtom(std::vector<Atom*>::iterator& i){
25	tim	1692	i++;
26			return i != cutoffAtomList.end()? *i : NULL;
27			}
28
29			double getMass(){
30	tim	1695	std::vector<Atom*>::iterator i;
31	tim	1692	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	tim	1695	void getCOM(Vector3d& com){
50	tim	1692
51	tim	1695	std::vector<Atom*>::iterator i;
52	tim	1692	Atom* atom;
53	tim	1695	Vector3d pos;
54	tim	1692	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	tim	1695	std::vector<Atom*> cutoffAtomList;
88	tim	1692	bool haveTotalMass;
89			double totalMass;
90			int globalIndex;
91
92			};
93
94	tim	1695	}//end namespace oopse
95			#endif //PRIMITIVES_CUTOFFGROUP_HPP