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];

  char lattice[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;

  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 paticleRadius; // 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:	598
Committed:	Mon Jul 14 21:35:45 2003 UTC (21 years, 2 months ago) by chuckv
File size:	1851 byte(s)
Log Message:	added a nanoSysBuilder that takes different cmd line arguments.
#	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	chuckv	598
28			char lattice[STR_LENGTH];
29
30	mmeineke	498	double targetTemp;
31			double dt;
32			double runTime;
33	mmeineke	501	double boxX, boxY, boxZ;
34	mmeineke	498	int nComponents;
35	mmeineke	501	int totNmol;
36			int* componentsNmol;
37
38	chuckv	598
39
40	mmeineke	501	MoleculeStamp** compStamps;
41
42	mmeineke	498	int havePressure;
43	mmeineke	502	int haveTauBarostat;
44	mmeineke	501	int haveTauThermostat;
45	mmeineke	498	int haveQmass;
46
47			double targetPressure;
48	mmeineke	502	double tauBarostat;
49	mmeineke	501	double tauThermostat;
50	mmeineke	498	double Qmass;
51
52	chuckv	598	int latticeType; // Type of lattice corresponting to the
53			// types defined in latticeBuilder.hpp
54			int isRandomParticle; // Build a random nanoparticle.
55			int hasVacancies; // Build nanoparticle with vacancies.
56			int buildCoreShell; // logical to build a core-shell particle
57
58			double soluteX; // more fraction of solute in random nanoparticle
59			double paticleRadius; // nanoparticle total radius
60			double coreRadius; // nanoparticle core radius
61			double shellRadius; // nanoparticle shell radius (unused)
62			double latticeSpacing; // lattice spacing for lattice in builder
63			double vacancyRadius; // Radius surrounding the core-shell interface to
64			// build vacancies in.
65			double vacancyFraction; // Fraction of interface region to be converted to vacancies.
66
67
68	mmeineke	536	char lipidName[STR_LENGTH];
69			char waterName[STR_LENGTH];
70
71	chuckv	589	char coreName[STR_LENGTH];
72			char shellName[STR_LENGTH];
73
74	chuckv	598
75
76	mmeineke	501	} bassInfo;
77	mmeineke	498
78
79	mmeineke	501	extern void writeBass( void );
80	mmeineke	498
81	mmeineke	501	extern bassInfo bsInfo;
82	mmeineke	498
83			#endif // __sysbuild_h__