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
#	User	Rev	Content
1	mmeineke	377	#ifndef __READWRITE_H__
2			#define __READWRITE_H__
3
4			#include <iostream>
5			#include <fstream>
6
7	gezelter	829	#include <string.h>
8			#include <stdio.h>
9			#include <stdlib.h>
10	mmeineke	804	#include <unistd.h>
11			#include <sys/types.h>
12			#include <sys/stat.h>
13	mmeineke	377
14	mmeineke	646
15	mmeineke	377	#include "Atom.hpp"
16			#include "SimInfo.hpp"
17			#include "Thermo.hpp"
18
19			using namespace std;
20
21	mmeineke	804	class FilePos{
22	tim	837
23	mmeineke	804	public:
24	tim	837	FilePos(){
25	mmeineke	804	myPos = NULL;
26			next = NULL;
27			}
28	tim	837	FilePos( fpos_t* thePos ) {
29			myPos = thePos;
30	mmeineke	804	next = NULL;
31			}
32	tim	837	~FilePos(){
33	mmeineke	804	if( next != NULL ) delete next;
34			if( myPos != NULL ) delete myPos;
35			}
36	tim	837
37	mmeineke	804	void add( fpos_t *thePos ){
38	tim	837	if( next != NULL )
39	mmeineke	804	next->add( thePos );
40			else
41			next = new FilePos( thePos );
42			}
43	tim	837
44	mmeineke	804	FilePos &operator=(fpos_t thePos){ myPos = thePos; return this; }
45	tim	837
46	mmeineke	804	void setPos( fpos_t *thePos ){ myPos = thePos; }
47			fpos_t *getPos( void ){ return myPos; }
48	tim	837
49	mmeineke	804	FilePos* getNext( void ) { return next; }
50			private:
51	tim	837
52	mmeineke	804	fpos_t *myPos;
53			FilePos* next;
54	tim	837
55	mmeineke	804	};
56	mmeineke	646
57	mmeineke	377	class DumpWriter{
58
59			public:
60			DumpWriter( SimInfo* the_entry_plug );
61			~DumpWriter();
62
63			void writeDump( double currentTime );
64	tim	929	void writeFinal( double currentTime);
65	tim	934	void writeFrame( vector<ofstream*>& outFile, double finalTime );
66	mmeineke	377
67	tim	929	#ifdef IS_MPI
68			void update();
69			#endif
70
71	mmeineke	377	private:
72	tim	929
73			#ifdef IS_MPI
74			void sortByGlobalIndex();
75			#endif
76
77	mmeineke	377	SimInfo* entry_plug;
78	tim	929	ofstream dumpFile;
79	tim	934
80			#ifdef IS_MPI
81	tim	929	vector<pair<int, int> > indexArray;
82	tim	934	#endif
83	mmeineke	377	};
84
85			class StatWriter{
86
87			public:
88			StatWriter( SimInfo* the_entry_plug );
89			~StatWriter();
90
91			void writeStat( double currentTime );
92	tim	837
93	mmeineke	377	private:
94	tim	837
95	mmeineke	377	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	mmeineke	641	void readInit( SimInfo* the_entry_plug );
109	tim	837
110	mmeineke	377	private:
111			char* parseDumpLine(char* line, int atomIndex);
112	tim	837	char* parseCommentLine(char* line, SimInfo* entry_plug);
113	mmeineke	377	FILE *c_in_file;
114			char c_in_name[500];
115	mmeineke	586	SimInfo* simnfo;
116	mmeineke	377	};
117
118	gezelter	637	class DumpReader{
119	mmeineke	644
120			public:
121	tim	1074	DumpReader(const char *in_name );
122	gezelter	637	~DumpReader();
123	mmeineke	377
124	gezelter	637	int getNframes();
125	mmeineke	646	void scanFile( void );
126	mmeineke	377
127	mmeineke	656	void getNextFrame() {}
128			void readFrame(SimInfo* the_simnfo, int whichFrame);
129
130	gezelter	637	private:
131	mmeineke	647
132	chuckv	657	void readSet( int whichFrame );
133	gezelter	637	char* parseDumpLine(char* line, int atomIndex);
134	mmeineke	644	char* parseCommentLine(char* line, double &time, double boxMat[9] );
135	mmeineke	647	FILE *inFile;
136			char inName[500];
137			bool isScanned;
138			int nFrames;
139	tim	837
140	mmeineke	804	FilePos** frameStart;
141			FilePos* headFP;
142	mmeineke	647
143			SimInfo *simnfo;
144	gezelter	637	};
145
146
147	mmeineke	644
148	mmeineke	377	#endif