OOPSE/libmdtools/ReadWrite.hpp

#ifndef __READWRITE_H__
#define __READWRITE_H__

#include <iostream>
#include <fstream>

#include <string.h>
#include <stdio.h>
#include <stdlib.h>
#include <unistd.h>
#include <sys/types.h>
#include <sys/stat.h>


#include "Atom.hpp"
#include "SimInfo.hpp"
#include "Thermo.hpp"

using namespace std;

class FilePos{

public:
  FilePos(){
    myPos = NULL;
    next = NULL;
  }
  FilePos( fpos_t* thePos ) {
    myPos = thePos;
    next = NULL;
  }
  ~FilePos(){
    if( next  != NULL ) delete next;
    if( myPos != NULL ) delete myPos;
  }

  void add( fpos_t *thePos ){
    if( next != NULL )
      next->add( thePos );
    else
      next = new FilePos( thePos );
  }

  FilePos &operator=(fpos_t *thePos){ myPos = thePos; return *this; }

  void setPos( fpos_t *thePos ){ myPos = thePos; }
  fpos_t *getPos( void ){ return myPos; }

  FilePos* getNext( void ) { return next; }
private:

  fpos_t *myPos;
  FilePos* next;

};

class DumpWriter{

public:
  DumpWriter( SimInfo* the_entry_plug );
  ~DumpWriter();

  void writeDump( double currentTime );
  void writeFinal( double currentTime);
  void writeFrame( vector<ofstream*>& outFile, double finalTime );

#ifdef IS_MPI
  void update();
#endif

private:

#ifdef IS_MPI
  void sortByGlobalIndex();
#endif

  SimInfo* entry_plug;
  ofstream dumpFile;

#ifdef IS_MPI 
  vector<pair<int, int> > indexArray;
#endif
};

class StatWriter{

public:
  StatWriter( SimInfo* the_entry_plug );
  ~StatWriter();

  void writeStat( double currentTime );

private:

  SimInfo* entry_plug;
  ofstream outFile;
  char outName[500];
  Thermo* tStats;

};

class InitializeFromFile{

public:
  InitializeFromFile( char *in_name );
  ~InitializeFromFile();

  void readInit( SimInfo* the_entry_plug );

private:
  char* parseDumpLine(char* line, int atomIndex);
  char* parseCommentLine(char* line, SimInfo* entry_plug);
  FILE *c_in_file;
  char c_in_name[500];
  SimInfo* simnfo;
};

class DumpReader{

public:
  DumpReader(const char *in_name );
  ~DumpReader();

  int getNframes();
  void scanFile( void );

  void getNextFrame() {}
  void readFrame(SimInfo* the_simnfo, int whichFrame);

private:

  void readSet( int whichFrame );
  char* parseDumpLine(char* line, int atomIndex);
  char* parseCommentLine(char* line, double &time, double boxMat[9] );
  FILE *inFile;
  char inName[500];
  bool isScanned;
  int nFrames;

  FilePos** frameStart;
  FilePos* headFP;

  SimInfo *simnfo;
};


#endif
Revision:	1074
Committed:	Mon Mar 1 20:01:50 2004 UTC (20 years, 4 months ago) by tim
File size:	2445 byte(s)
Log Message:	Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
#	Content
1	#ifndef __READWRITE_H__
2	#define __READWRITE_H__
3
4	#include <iostream>
5	#include <fstream>
6
7	#include <string.h>
8	#include <stdio.h>
9	#include <stdlib.h>
10	#include <unistd.h>
11	#include <sys/types.h>
12	#include <sys/stat.h>
13
14
15	#include "Atom.hpp"
16	#include "SimInfo.hpp"
17	#include "Thermo.hpp"
18
19	using namespace std;
20
21	class FilePos{
22
23	public:
24	FilePos(){
25	myPos = NULL;
26	next = NULL;
27	}
28	FilePos( fpos_t* thePos ) {
29	myPos = thePos;
30	next = NULL;
31	}
32	~FilePos(){
33	if( next != NULL ) delete next;
34	if( myPos != NULL ) delete myPos;
35	}
36
37	void add( fpos_t *thePos ){
38	if( next != NULL )
39	next->add( thePos );
40	else
41	next = new FilePos( thePos );
42	}
43
44	FilePos &operator=(fpos_t thePos){ myPos = thePos; return this; }
45
46	void setPos( fpos_t *thePos ){ myPos = thePos; }
47	fpos_t *getPos( void ){ return myPos; }
48
49	FilePos* getNext( void ) { return next; }
50	private:
51
52	fpos_t *myPos;
53	FilePos* next;
54
55	};
56
57	class DumpWriter{
58
59	public:
60	DumpWriter( SimInfo* the_entry_plug );
61	~DumpWriter();
62
63	void writeDump( double currentTime );
64	void writeFinal( double currentTime);
65	void writeFrame( vector<ofstream*>& outFile, double finalTime );
66
67	#ifdef IS_MPI
68	void update();
69	#endif
70
71	private:
72
73	#ifdef IS_MPI
74	void sortByGlobalIndex();
75	#endif
76
77	SimInfo* entry_plug;
78	ofstream dumpFile;
79
80	#ifdef IS_MPI
81	vector<pair<int, int> > indexArray;
82	#endif
83	};
84
85	class StatWriter{
86
87	public:
88	StatWriter( SimInfo* the_entry_plug );
89	~StatWriter();
90
91	void writeStat( double currentTime );
92
93	private:
94
95	SimInfo* entry_plug;
96	ofstream outFile;
97	char outName[500];
98	Thermo* tStats;
99
100	};
101
102	class InitializeFromFile{
103
104	public:
105	InitializeFromFile( char *in_name );
106	~InitializeFromFile();
107
108	void readInit( SimInfo* the_entry_plug );
109
110	private:
111	char* parseDumpLine(char* line, int atomIndex);
112	char* parseCommentLine(char* line, SimInfo* entry_plug);
113	FILE *c_in_file;
114	char c_in_name[500];
115	SimInfo* simnfo;
116	};
117
118	class DumpReader{
119
120	public:
121	DumpReader(const char *in_name );
122	~DumpReader();
123
124	int getNframes();
125	void scanFile( void );
126
127	void getNextFrame() {}
128	void readFrame(SimInfo* the_simnfo, int whichFrame);
129
130	private:
131
132	void readSet( int whichFrame );
133	char* parseDumpLine(char* line, int atomIndex);
134	char* parseCommentLine(char* line, double &time, double boxMat[9] );
135	FILE *inFile;
136	char inName[500];
137	bool isScanned;
138	int nFrames;
139
140	FilePos** frameStart;
141	FilePos* headFP;
142
143	SimInfo *simnfo;
144	};
145
146
147
148	#endif