OOPSE/libmdtools/ReadWrite.hpp

#ifndef __READWRITE_H__
#define __READWRITE_H__

#include <iostream>
#include <fstream>

#include <cstring>
#include <cstdio>
#include <cstdlib>

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

using namespace std;

class DumpWriter{

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

  void writeDump( double currentTime );
  void writeFinal( double finalTime );

private:
  SimInfo* entry_plug;
  ofstream outFile;
  char outName[500];
};

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 read_xyz( SimInfo* the_entry_plug );
  
private:
  char* parseDumpLine(char* line, int atomIndex);
  char* parseBoxLine(char* line, double boxMat[9] );
  FILE *c_in_file;
  char c_in_name[500];
  SimInfo* simnfo;
};


#endif
Revision:	586
Committed:	Wed Jul 9 22:14:06 2003 UTC (22 years, 3 months ago) by mmeineke
File size:	1038 byte(s)
Log Message:	Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
#	Content
1	#ifndef __READWRITE_H__
2	#define __READWRITE_H__
3
4	#include <iostream>
5	#include <fstream>
6
7	#include <cstring>
8	#include <cstdio>
9	#include <cstdlib>
10
11	#include "Atom.hpp"
12	#include "SimInfo.hpp"
13	#include "Thermo.hpp"
14
15	using namespace std;
16
17	class DumpWriter{
18
19	public:
20	DumpWriter( SimInfo* the_entry_plug );
21	~DumpWriter();
22
23	void writeDump( double currentTime );
24	void writeFinal( double finalTime );
25
26	private:
27	SimInfo* entry_plug;
28	ofstream outFile;
29	char outName[500];
30	};
31
32	class StatWriter{
33
34	public:
35	StatWriter( SimInfo* the_entry_plug );
36	~StatWriter();
37
38	void writeStat( double currentTime );
39
40	private:
41
42	SimInfo* entry_plug;
43	ofstream outFile;
44	char outName[500];
45	Thermo* tStats;
46
47	};
48
49	class InitializeFromFile{
50
51	public:
52	InitializeFromFile( char *in_name );
53	~InitializeFromFile();
54
55	void read_xyz( SimInfo* the_entry_plug );
56
57	private:
58	char* parseDumpLine(char* line, int atomIndex);
59	char* parseBoxLine(char* line, double boxMat[9] );
60	FILE *c_in_file;
61	char c_in_name[500];
62	SimInfo* simnfo;
63	};
64
65
66
67	#endif