OOPSE/libmdtools/GenericData.hpp

#ifndef __GENERICDATA_H__
#define __GENERICDATA_H__

#include <algorithm>
#include <string>
#include <vector>

#define ZCONSTIME_ID            "ZCONSTIME"
#define ZCONSPARADATA_ID    "ZCONSPARA"
#define ZCONSFILENAME_ID     "ZCONSFILENAME"
#define ZCONSTOL_ID              "ZCONSTOL"
#define ZCONSFORCEPOLICY_ID "ZCONSFORCEPOLICY"
#define ZCONSGAP_ID "ZCONSGAP"
#define ZCONSFIXTIME_ID "ZCONSFIXTIME"
#define ZCONSUSINGSMD_ID "ZCONSUSINGSMD"

#define CHIVALUE_ID "CHIVALUE"
#define INTEGRALOFCHIDT_ID "INTEGRALOFCHIDT"
#define ETAVALUE_ID "ETAVALUE"

using namespace std;

class GenericData
{
  public:
    GenericData();
    GenericData(const GenericData& rhs)  {  id = rhs.getID(); }
    GenericData& operator =(const GenericData& rhs);
    virtual ~GenericData() {}

    const string& getID() const {  return id; }
    void setID(string rhs)     {  id = rhs;  }

  protected:
    string id;
};

/** Something we can improve it here is to use template
 **
 */

class IntData : public GenericData{

  public:

    double getData()         { return data; }
    void setData(int rhs) { data = rhs;  }

  protected:
    int data;
};

class DoubleData : public GenericData{

  public:

    double getData()         { return data; }
    void setData(double rhs) { data = rhs;  }

  protected:
    double data;
};

class StringData : public GenericData{

  public:
    const string& getData() const  {  return data; }
    void setData(const string& rhs) {  data = rhs;  }
  protected:
    string data;
};

struct ZConsParaItem {
  int zconsIndex;
  bool havingZPos;
  double zPos;
  double kRatio;
  bool havingCantVel;
  double cantVel;
};

class ZConsParaData : public GenericData{

  public:
    ZConsParaData();
    void addItem(ZConsParaItem& item) {data.push_back(item);}
    vector<ZConsParaItem>* getData() {return &data;}
    void setData(vector<ZConsParaItem>& theData) {data = theData;}
    void sortByIndex();
    bool isIndexUnique();

  private:
    vector<ZConsParaItem> data;
  };

class ZConsParaSortCriterion{
  public:
    bool operator ()(const ZConsParaItem& item1, const ZConsParaItem& item2){
      return item1.zconsIndex < item2.zconsIndex;
    }

};

class DoubleArrayData : public GenericData{

 public:
   vector<double> getData() const  {  return data; }
   void setData(double* source, int num){
    data.clear();
    for(int i = 0; i < num; i++)
     data.push_back(source[i]);
   }
 protected:
   vector<double> data;
};

struct AtomInfo : public GenericData{
  public:
    string AtomType;
    double pos[3];
    double dipole[3];  
};

class AtomData : public GenericData{
  public:
    ~AtomData();
    void addAtomInfo(AtomInfo* info) {data.push_back(info);}
    void clearAllAtomInfo();
    AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){
      i = data.begin();
      return i != data.end()? *i : NULL;
    }
    AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){
      ++i;
      return i != data.end()? *i: NULL;
    }
    vector<AtomInfo*> getData() {return data;}
    int getSize() {return data.size();}
  protected:
    vector<AtomInfo*> data;
};


#endif
Revision:	1126
Committed:	Tue Apr 20 05:39:38 2004 UTC (20 years, 2 months ago) by tim
File size:	3109 byte(s)
Log Message:	DUMP2XYZ 0.99 version
#	Content
1	#ifndef __GENERICDATA_H__
2	#define __GENERICDATA_H__
3
4	#include <algorithm>
5	#include <string>
6	#include <vector>
7
8	#define ZCONSTIME_ID "ZCONSTIME"
9	#define ZCONSPARADATA_ID "ZCONSPARA"
10	#define ZCONSFILENAME_ID "ZCONSFILENAME"
11	#define ZCONSTOL_ID "ZCONSTOL"
12	#define ZCONSFORCEPOLICY_ID "ZCONSFORCEPOLICY"
13	#define ZCONSGAP_ID "ZCONSGAP"
14	#define ZCONSFIXTIME_ID "ZCONSFIXTIME"
15	#define ZCONSUSINGSMD_ID "ZCONSUSINGSMD"
16
17	#define CHIVALUE_ID "CHIVALUE"
18	#define INTEGRALOFCHIDT_ID "INTEGRALOFCHIDT"
19	#define ETAVALUE_ID "ETAVALUE"
20
21	using namespace std;
22
23	class GenericData
24	{
25	public:
26	GenericData();
27	GenericData(const GenericData& rhs) { id = rhs.getID(); }
28	GenericData& operator =(const GenericData& rhs);
29	virtual ~GenericData() {}
30
31	const string& getID() const { return id; }
32	void setID(string rhs) { id = rhs; }
33
34	protected:
35	string id;
36	};
37
38	/** Something we can improve it here is to use template
39	**
40	*/
41
42	class IntData : public GenericData{
43
44	public:
45
46	double getData() { return data; }
47	void setData(int rhs) { data = rhs; }
48
49	protected:
50	int data;
51	};
52
53	class DoubleData : public GenericData{
54
55	public:
56
57	double getData() { return data; }
58	void setData(double rhs) { data = rhs; }
59
60	protected:
61	double data;
62	};
63
64	class StringData : public GenericData{
65
66	public:
67	const string& getData() const { return data; }
68	void setData(const string& rhs) { data = rhs; }
69	protected:
70	string data;
71	};
72
73	struct ZConsParaItem {
74	int zconsIndex;
75	bool havingZPos;
76	double zPos;
77	double kRatio;
78	bool havingCantVel;
79	double cantVel;
80	};
81
82	class ZConsParaData : public GenericData{
83
84	public:
85	ZConsParaData();
86	void addItem(ZConsParaItem& item) {data.push_back(item);}
87	vector<ZConsParaItem>* getData() {return &data;}
88	void setData(vector<ZConsParaItem>& theData) {data = theData;}
89	void sortByIndex();
90	bool isIndexUnique();
91
92	private:
93	vector<ZConsParaItem> data;
94	};
95
96	class ZConsParaSortCriterion{
97	public:
98	bool operator ()(const ZConsParaItem& item1, const ZConsParaItem& item2){
99	return item1.zconsIndex < item2.zconsIndex;
100	}
101
102	};
103
104	class DoubleArrayData : public GenericData{
105
106	public:
107	vector<double> getData() const { return data; }
108	void setData(double* source, int num){
109	data.clear();
110	for(int i = 0; i < num; i++)
111	data.push_back(source[i]);
112	}
113	protected:
114	vector<double> data;
115	};
116
117	struct AtomInfo : public GenericData{
118	public:
119	string AtomType;
120	double pos[3];
121	double dipole[3];
122	};
123
124	class AtomData : public GenericData{
125	public:
126	~AtomData();
127	void addAtomInfo(AtomInfo* info) {data.push_back(info);}
128	void clearAllAtomInfo();
129	AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){
130	i = data.begin();
131	return i != data.end()? *i : NULL;
132	}
133	AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){
134	++i;
135	return i != data.end()? *i: NULL;
136	}
137	vector<AtomInfo*> getData() {return data;}
138	int getSize() {return data.size();}
139	protected:
140	vector<AtomInfo*> data;
141	};
142
143
144
145	#endif