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