utils/sysbuilder/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];

  char lattice[STR_LENGTH];

  double targetTemp;
  double dt;
  double runTime;

  double boxX, boxY, boxZ;  
  bool haveBox;

  int nComponents;
  int totNmol;
  int* componentsNmol;
  

  MoleculeStamp** compStamps;
  
  int havePressure;
  int haveTauBarostat;
  int haveTauThermostat;
  int haveQmass;

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

  int latticeType; // Type of lattice corresponting to the 
                   // types defined in latticeBuilder.hpp
  int isRandomParticle; // Build a random nanoparticle.
  int hasVacancies;    // Build nanoparticle with vacancies.
  int buildCoreShell; // logical to build a core-shell particle

  double soluteX;  // more fraction of solute in random nanoparticle
  double particleRadius; // nanoparticle total radius
  double coreRadius; // nanoparticle core radius
  double shellRadius; // nanoparticle shell radius (unused)
  double latticeSpacing; // lattice spacing for lattice in builder
  double vacancyRadius;  // Radius surrounding the core-shell interface to
                         // build vacancies in. 
  double vacancyFraction; // Fraction of interface region to be converted to vacancies.


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

  char coreName[STR_LENGTH];
  char shellName[STR_LENGTH];

  
} bassInfo;


extern void writeBass( void );

extern bassInfo bsInfo;

#endif // __sysbuild_h__
Revision:	700
Committed:	Mon Aug 18 20:59:47 2003 UTC (22 years, 2 months ago) by chuckv
File size:	1870 byte(s)
Log Message:	Fixed sysBuild -bilayer works. Nanobuilder still broke.
#	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
28	char lattice[STR_LENGTH];
29
30	double targetTemp;
31	double dt;
32	double runTime;
33
34	double boxX, boxY, boxZ;
35	bool haveBox;
36
37	int nComponents;
38	int totNmol;
39	int* componentsNmol;
40
41
42
43	MoleculeStamp** compStamps;
44
45	int havePressure;
46	int haveTauBarostat;
47	int haveTauThermostat;
48	int haveQmass;
49
50	double targetPressure;
51	double tauBarostat;
52	double tauThermostat;
53	double Qmass;
54
55	int latticeType; // Type of lattice corresponting to the
56	// types defined in latticeBuilder.hpp
57	int isRandomParticle; // Build a random nanoparticle.
58	int hasVacancies; // Build nanoparticle with vacancies.
59	int buildCoreShell; // logical to build a core-shell particle
60
61	double soluteX; // more fraction of solute in random nanoparticle
62	double particleRadius; // nanoparticle total radius
63	double coreRadius; // nanoparticle core radius
64	double shellRadius; // nanoparticle shell radius (unused)
65	double latticeSpacing; // lattice spacing for lattice in builder
66	double vacancyRadius; // Radius surrounding the core-shell interface to
67	// build vacancies in.
68	double vacancyFraction; // Fraction of interface region to be converted to vacancies.
69
70
71	char lipidName[STR_LENGTH];
72	char waterName[STR_LENGTH];
73
74	char coreName[STR_LENGTH];
75	char shellName[STR_LENGTH];
76
77
78
79	} bassInfo;
80
81
82	extern void writeBass( void );
83
84	extern bassInfo bsInfo;
85
86	#endif // __sysbuild_h__