utils/sysbuilder/sysBuild.hpp

#ifndef __SYSBUILD_H__
#define __SYSBUILD_H__

#include "MoleculeStamp.hpp"
#include "Globals.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:	817
Committed:	Fri Oct 24 17:36:18 2003 UTC (20 years, 8 months ago) by gezelter
File size:	1889 byte(s)
Log Message:	work on bilayer builder
#	Content
1	#ifndef __SYSBUILD_H__
2	#define __SYSBUILD_H__
3
4	#include "MoleculeStamp.hpp"
5	#include "Globals.hpp"
6
7	#define STR_LENGTH 500
8	#define RAND_SEED 1337
9
10	typedef struct{
11	char* in_name;
12	char* out_prefix;
13	int isRandom;
14	} sysBuildInfo;
15
16	typedef struct includeTag{
17	char name[STR_LENGTH];
18	struct includeTag* next;
19	} includeLinked;
20
21	typedef struct{
22
23	includeLinked* includes;
24	char* outPrefix;
25
26	char forceField[STR_LENGTH];
27	char ensemble[STR_LENGTH];
28
29	char lattice[STR_LENGTH];
30
31	double targetTemp;
32	double dt;
33	double runTime;
34
35	double boxX, boxY, boxZ;
36	bool haveBox;
37
38	int nComponents;
39	int totNmol;
40	int* componentsNmol;
41
42	MoleculeStamp** compStamps;
43
44	int havePressure;
45	int haveTauBarostat;
46	int haveTauThermostat;
47	int haveQmass;
48
49	double targetPressure;
50	double tauBarostat;
51	double tauThermostat;
52	double Qmass;
53
54	int latticeType; // Type of lattice corresponting to the
55	// types defined in latticeBuilder.hpp
56	int isRandomParticle; // Build a random nanoparticle.
57	int hasVacancies; // Build nanoparticle with vacancies.
58	int buildCoreShell; // logical to build a core-shell particle
59
60	double soluteX; // more fraction of solute in random nanoparticle
61	double particleRadius; // nanoparticle total radius
62	double coreRadius; // nanoparticle core radius
63	double shellRadius; // nanoparticle shell radius (unused)
64	double latticeSpacing; // lattice spacing for lattice in builder
65	double vacancyRadius; // Radius surrounding the core-shell interface to
66	// build vacancies in.
67	double vacancyFraction; // Fraction of interface region to be converted to vacancies.
68
69
70	char lipidName[STR_LENGTH];
71	char waterName[STR_LENGTH];
72
73	char coreName[STR_LENGTH];
74	char shellName[STR_LENGTH];
75
76
77
78	} bassInfo;
79
80
81	extern void writeBass( void );
82
83	extern bassInfo bsInfo;
84
85	#endif // __sysbuild_h__