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:	1334
Committed:	Fri Jul 16 18:58:03 2004 UTC (20 years, 1 month ago) by gezelter
File size:	1889 byte(s)
Log Message:	Initial import of OOPSE-1.0 source tree
#	User	Rev	Content
1	gezelter	1334	#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__