OOPSE/libmdtools/CutoffGroup.hpp

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

class CutoffGroup{
public:
  
  CutoffGroup() { 
    haveTotalMass = false; 
    totalMass = 0.0;
  }
  
  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 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(double com[3]){

    vector<Atom*>::iterator i;
    Atom* atom;
    double pos[3];
    double mass;
    
    com[0] = 0;
    com[1] = 0;
    com[2] = 0;
    totalMass = getMass();    
    
    if (cutoffAtomList.size() == 1) {
      
      beginAtom(i)->getPos(com);
      
    } else {
      
      for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
        mass = atom->getMass();
        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;
  bool haveTotalMass;
  double totalMass;

};

#endif
Revision:	1166
Committed:	Wed May 12 15:58:35 2004 UTC (20 years, 2 months ago) by gezelter
File size:	1625 byte(s)
Log Message:	efficiency fixes in CutoffGroup
#	User	Rev	Content
1	tim	1159	#ifndef _CUTOFFGROUP_H_
2			#define _CUTOFFGROUP_H_
3			#include "Atom.hpp"
4
5			class CutoffGroup{
6	gezelter	1166	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	tim	1159
32			totalMass = 0;
33	gezelter	1166
34	tim	1159	for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
35			mass = atom->getMass();
36			totalMass += mass;
37			}
38
39	gezelter	1166	haveTotalMass = true;
40	tim	1159	}
41
42	gezelter	1166	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	tim	1159
59	gezelter	1166	beginAtom(i)->getPos(com);
60
61			} else {
62
63	tim	1159	for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)){
64			mass = atom->getMass();
65			atom->getPos(pos);
66	tim	1164	com[0] += pos[0] * mass;
67			com[1] += pos[1] * mass;
68			com[2] += pos[2] * mass;
69	tim	1159	}
70	gezelter	1166
71	tim	1159	com[0] /= totalMass;
72			com[1] /= totalMass;
73			com[2] /= totalMass;
74			}
75	gezelter	1166
76			}
77
78			int getNumAtom() {return cutoffAtomList.size();}
79
80			private:
81			vector<Atom*> cutoffAtomList;
82			bool haveTotalMass;
83			double totalMass;
84	tim	1159
85			};
86
87			#endif