OOPSE/utils/sysBuild.hpp

#ifndef __SYSBUILD_H__
#define __SYSBUILD_H__

#include "MoleculeStamp.hpp"

#define STR_LENGTH 500
#define RAND_SEED 1337

typedef struct{
  char* in_name;
  char* out_prefix; 
  int isRandom;
} sysBuildInfo;

typedef struct includeTag{
  char name[STR_LENGTH];
  struct includeTag* next;
} includeLinked;

typedef struct{
  
  includeLinked* includes;
  char* outPrefix;
    
  char forceField[STR_LENGTH];
  char ensemble[STR_LENGTH];
  double targetTemp;
  double dt;
  double runTime;
  double boxX, boxY, boxZ;  
  int nComponents;
  int totNmol;
  int* componentsNmol;
  
  MoleculeStamp** compStamps;
  
  int havePressure;
  int haveTauBarostat;
  int haveTauThermostat;
  int haveQmass;

  double targetPressure;
  double tauBarostat;
  double tauThermostat;
  double Qmass;

  char lipidName[STR_LENGTH];
  char waterName[STR_LENGTH];

} bassInfo;


extern void writeBass( void );

extern bassInfo bsInfo;

#endif // __sysbuild_h__
Revision:	536
Committed:	Fri May 16 14:28:27 2003 UTC (21 years, 4 months ago) by mmeineke
File size:	943 byte(s)
Log Message:	doing some work to overhaul sysbuild.
#	User	Rev	Content
1	mmeineke	498	#ifndef __SYSBUILD_H__
2			#define __SYSBUILD_H__
3
4	mmeineke	501	#include "MoleculeStamp.hpp"
5
6			#define STR_LENGTH 500
7			#define RAND_SEED 1337
8
9	mmeineke	498	typedef struct{
10			char* in_name;
11			char* out_prefix;
12			int isRandom;
13			} sysBuildInfo;
14
15	mmeineke	502	typedef struct includeTag{
16	mmeineke	501	char name[STR_LENGTH];
17	mmeineke	502	struct includeTag* next;
18	mmeineke	501	} includeLinked;
19	mmeineke	498
20			typedef struct{
21	mmeineke	501
22			includeLinked* includes;
23			char* outPrefix;
24
25			char forceField[STR_LENGTH];
26			char ensemble[STR_LENGTH];
27	mmeineke	498	double targetTemp;
28			double dt;
29			double runTime;
30	mmeineke	501	double boxX, boxY, boxZ;
31	mmeineke	498	int nComponents;
32	mmeineke	501	int totNmol;
33			int* componentsNmol;
34
35			MoleculeStamp** compStamps;
36
37	mmeineke	498	int havePressure;
38	mmeineke	502	int haveTauBarostat;
39	mmeineke	501	int haveTauThermostat;
40	mmeineke	498	int haveQmass;
41
42			double targetPressure;
43	mmeineke	502	double tauBarostat;
44	mmeineke	501	double tauThermostat;
45	mmeineke	498	double Qmass;
46
47	mmeineke	536	char lipidName[STR_LENGTH];
48			char waterName[STR_LENGTH];
49
50	mmeineke	501	} bassInfo;
51	mmeineke	498
52
53	mmeineke	501	extern void writeBass( void );
54	mmeineke	498
55	mmeineke	501	extern bassInfo bsInfo;
56	mmeineke	498
57			#endif // __sysbuild_h__