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;  
  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:	678
Committed:	Mon Aug 11 22:12:31 2003 UTC (20 years, 11 months ago) by chuckv
File size:	1852 byte(s)
Log Message:	Arranged sysbuilder into a subdirectory. Fixed some of sysbuilder to work with new atom allocation in libmdtools.
#	User	Rev	Content
1	chuckv	678	#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			double boxX, boxY, boxZ;
34			int nComponents;
35			int totNmol;
36			int* componentsNmol;
37
38
39
40			MoleculeStamp** compStamps;
41
42			int havePressure;
43			int haveTauBarostat;
44			int haveTauThermostat;
45			int haveQmass;
46
47			double targetPressure;
48			double tauBarostat;
49			double tauThermostat;
50			double Qmass;
51
52			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 particleRadius; // 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			char lipidName[STR_LENGTH];
69			char waterName[STR_LENGTH];
70
71			char coreName[STR_LENGTH];
72			char shellName[STR_LENGTH];
73
74
75
76			} bassInfo;
77
78
79			extern void writeBass( void );
80
81			extern bassInfo bsInfo;
82
83			#endif // __sysbuild_h__