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;
////////////////////////////////////////////////////////////////////////////////
//Declaration of GenericData
////////////////////////////////////////////////////////////////////////////////
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(const string& rhs)     {  id = rhs;  }

  protected:
    string id;
};

/** 
 * Something we can improve it here is to use template
 */
////////////////////////////////////////////////////////////////////////////////
//Declaration of IntData
////////////////////////////////////////////////////////////////////////////////
class IntData : public GenericData{

  public:

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

  protected:
    int data;
};

////////////////////////////////////////////////////////////////////////////////
//Declaration of DoubleData
////////////////////////////////////////////////////////////////////////////////
class DoubleData : public GenericData{

  public:

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

  protected:
    double data;
};

////////////////////////////////////////////////////////////////////////////////
//Declaration of StringData
////////////////////////////////////////////////////////////////////////////////
class StringData : public GenericData{

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

////////////////////////////////////////////////////////////////////////////////
//Declaration of BoolData
////////////////////////////////////////////////////////////////////////////////
class BoolData : public GenericData{
  public:
    bool getData() const  {  return data; }
    void setData(const bool rhs) {  data = rhs;  }
  protected:
    bool data;

};

////////////////////////////////////////////////////////////////////////////////
//Declaration of ZConsParaData
////////////////////////////////////////////////////////////////////////////////
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;
    }

};

////////////////////////////////////////////////////////////////////////////////
//Declaration of IntData
////////////////////////////////////////////////////////////////////////////////
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;
};

////////////////////////////////////////////////////////////////////////////////
//Declaration of AtomData
////////////////////////////////////////////////////////////////////////////////
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:	1234
Committed:	Fri Jun 4 03:15:31 2004 UTC (21 years, 5 months ago) by tim
File size:	4801 byte(s)
Log Message:	new rattle algorithm is working
#	User	Rev	Content
1	tim	658	#ifndef __GENERICDATA_H__
2			#define __GENERICDATA_H__
3
4	tim	682	#include <algorithm>
5	tim	658	#include <string>
6			#include <vector>
7
8	tim	682	#define ZCONSTIME_ID "ZCONSTIME"
9			#define ZCONSPARADATA_ID "ZCONSPARA"
10			#define ZCONSFILENAME_ID "ZCONSFILENAME"
11			#define ZCONSTOL_ID "ZCONSTOL"
12	tim	699	#define ZCONSFORCEPOLICY_ID "ZCONSFORCEPOLICY"
13	tim	1091	#define ZCONSGAP_ID "ZCONSGAP"
14			#define ZCONSFIXTIME_ID "ZCONSFIXTIME"
15	tim	1093	#define ZCONSUSINGSMD_ID "ZCONSUSINGSMD"
16	tim	682
17	tim	837	#define CHIVALUE_ID "CHIVALUE"
18			#define INTEGRALOFCHIDT_ID "INTEGRALOFCHIDT"
19			#define ETAVALUE_ID "ETAVALUE"
20
21	tim	658	using namespace std;
22	tim	1234	////////////////////////////////////////////////////////////////////////////////
23			//Declaration of GenericData
24			////////////////////////////////////////////////////////////////////////////////
25	tim	658	class GenericData
26			{
27			public:
28			GenericData();
29			GenericData(const GenericData& rhs) { id = rhs.getID(); }
30			GenericData& operator =(const GenericData& rhs);
31			virtual ~GenericData() {}
32	tim	837
33	tim	658	const string& getID() const { return id; }
34	tim	1234	void setID(const string& rhs) { id = rhs; }
35	tim	837
36	tim	658	protected:
37			string id;
38			};
39
40	tim	1234	/**
41			* Something we can improve it here is to use template
42	tim	658	*/
43	tim	1234	////////////////////////////////////////////////////////////////////////////////
44			//Declaration of IntData
45			////////////////////////////////////////////////////////////////////////////////
46	tim	1093	class IntData : public GenericData{
47
48			public:
49
50			double getData() { return data; }
51			void setData(int rhs) { data = rhs; }
52
53			protected:
54			int data;
55			};
56
57	tim	1234	////////////////////////////////////////////////////////////////////////////////
58			//Declaration of DoubleData
59			////////////////////////////////////////////////////////////////////////////////
60	tim	658	class DoubleData : public GenericData{
61
62			public:
63
64			double getData() { return data; }
65			void setData(double rhs) { data = rhs; }
66	tim	837
67	tim	658	protected:
68			double data;
69			};
70
71	tim	1234	////////////////////////////////////////////////////////////////////////////////
72			//Declaration of StringData
73			////////////////////////////////////////////////////////////////////////////////
74	tim	658	class StringData : public GenericData{
75	tim	837
76			public:
77	tim	658	const string& getData() const { return data; }
78			void setData(const string& rhs) { data = rhs; }
79			protected:
80	tim	837	string data;
81	tim	658	};
82	tim	682
83	tim	1234	////////////////////////////////////////////////////////////////////////////////
84			//Declaration of BoolData
85			////////////////////////////////////////////////////////////////////////////////
86			class BoolData : public GenericData{
87			public:
88			bool getData() const { return data; }
89			void setData(const bool rhs) { data = rhs; }
90			protected:
91			bool data;
92
93			};
94
95			////////////////////////////////////////////////////////////////////////////////
96			//Declaration of ZConsParaData
97			////////////////////////////////////////////////////////////////////////////////
98	mmeineke	789	struct ZConsParaItem {
99	tim	682	int zconsIndex;
100			bool havingZPos;
101			double zPos;
102			double kRatio;
103	tim	1093	bool havingCantVel;
104			double cantVel;
105	tim	682	};
106
107			class ZConsParaData : public GenericData{
108	tim	837
109			public:
110	tim	682	ZConsParaData();
111			void addItem(ZConsParaItem& item) {data.push_back(item);}
112			vector<ZConsParaItem>* getData() {return &data;}
113			void setData(vector<ZConsParaItem>& theData) {data = theData;}
114			void sortByIndex();
115	tim	736	bool isIndexUnique();
116	tim	837
117			private:
118	tim	682	vector<ZConsParaItem> data;
119			};
120
121			class ZConsParaSortCriterion{
122			public:
123			bool operator ()(const ZConsParaItem& item1, const ZConsParaItem& item2){
124			return item1.zconsIndex < item2.zconsIndex;
125			}
126
127			};
128
129	tim	1234	////////////////////////////////////////////////////////////////////////////////
130			//Declaration of IntData
131			////////////////////////////////////////////////////////////////////////////////
132	tim	837	class DoubleArrayData : public GenericData{
133
134			public:
135			vector<double> getData() const { return data; }
136			void setData(double* source, int num){
137			data.clear();
138			for(int i = 0; i < num; i++)
139			data.push_back(source[i]);
140			}
141			protected:
142			vector<double> data;
143			};
144	tim	1118
145	tim	1234	////////////////////////////////////////////////////////////////////////////////
146			//Declaration of AtomData
147			////////////////////////////////////////////////////////////////////////////////
148	tim	1118	struct AtomInfo : public GenericData{
149			public:
150			string AtomType;
151			double pos[3];
152			double dipole[3];
153			};
154
155			class AtomData : public GenericData{
156			public:
157			~AtomData();
158			void addAtomInfo(AtomInfo* info) {data.push_back(info);}
159			void clearAllAtomInfo();
160			AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){
161			i = data.begin();
162			return i != data.end()? *i : NULL;
163			}
164			AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){
165	tim	1126	++i;
166	tim	1118	return i != data.end()? *i: NULL;
167			}
168			vector<AtomInfo*> getData() {return data;}
169			int getSize() {return data.size();}
170			protected:
171			vector<AtomInfo*> data;
172			};
173
174	tim	658	#endif