FAS/src/frame.h

#include <iostream>
#include <vector>

using namespace std;

class TFrame
{
        protected:
                int _numAtom;
                int _numPseudo;

                vector<float> _coor;
                vector<float> _velo;
                vector<float> _force;
                map<string, float> _energy;             
                map<string, >   _extra;

        public:
                float _boxLen[3];
                float _alpha;
                float _beta;
                float _gamma;
                
                int GetNumAtom()        {       return _numAtom;}
                float * GetNumPseudo()  {       return _numPseudo;}
                float * GetEnergy(string energyName);
                vector<float> *GetCoor();
                vector<float> *GetVelo();
                vector<float> *GetForce();
                map<string, float> *GetEnergy();
                                
                void SetNumAtom(int numAtom)    {       return _numAtom = numAtom;}
                
                void Reserve(int numAtom);
                TFrame(TFrame &frame);
                ~TFrame();
                
};
Revision:	66
Committed:	Tue Aug 13 16:02:26 2002 UTC (23 years, 3 months ago) by tim
Content type:	text/plain
File size:	717 byte(s)
Log Message:	flexible atom selection
#	User	Rev	Content
1	tim	66	#include <iostream>
2			#include <vector>
3
4			using namespace std;
5
6			class TFrame
7			{
8			protected:
9			int _numAtom;
10			int _numPseudo;
11
12			vector<float> _coor;
13			vector<float> _velo;
14			vector<float> _force;
15			map<string, float> _energy;
16			map<string, > _extra;
17
18			public:
19			float _boxLen[3];
20			float _alpha;
21			float _beta;
22			float _gamma;
23
24			int GetNumAtom() { return _numAtom;}
25			float * GetNumPseudo() { return _numPseudo;}
26			float * GetEnergy(string energyName);
27			vector<float> *GetCoor();
28			vector<float> *GetVelo();
29			vector<float> *GetForce();
30			map<string, float> *GetEnergy();
31
32			void SetNumAtom(int numAtom) { return _numAtom = numAtom;}
33
34			void Reserve(int numAtom);
35			TFrame(TFrame &frame);
36			~TFrame();
37
38			};