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
#	Content
1	#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	};