utils/sysbuilder/QuickBass.hpp

#ifndef __QUICKBASS_H__
#define __QUICKBASS_H__

#include "MoleculeStamp.hpp"

#define STR_LENGTH 500
#define RAND_SEED 1337

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 bassInfo bsInfo;

extern void parseBuildBass( char* inName );

#endif // __QUICKBASS_H__
Revision:	821
Committed:	Fri Oct 24 22:17:45 2003 UTC (21 years, 7 months ago) by mmeineke
File size:	1794 byte(s)
Log Message:	put QuickBass, MoLocator, and latticeBuilder into a Builder Library overhauled latticeBilayer into its own program. Removed sysBuild from the Makefile
#	User	Rev	Content
1	mmeineke	821	#ifndef __QUICKBASS_H__
2			#define __QUICKBASS_H__
3
4			#include "MoleculeStamp.hpp"
5
6			#define STR_LENGTH 500
7			#define RAND_SEED 1337
8
9			typedef struct includeTag{
10			char name[STR_LENGTH];
11			struct includeTag* next;
12			} includeLinked;
13
14			typedef struct{
15
16			includeLinked* includes;
17			char* outPrefix;
18
19			char forceField[STR_LENGTH];
20			char ensemble[STR_LENGTH];
21
22			char lattice[STR_LENGTH];
23
24			double targetTemp;
25			double dt;
26			double runTime;
27
28			double boxX, boxY, boxZ;
29			bool haveBox;
30
31			int nComponents;
32			int totNmol;
33			int* componentsNmol;
34
35			MoleculeStamp** compStamps;
36
37			int havePressure;
38			int haveTauBarostat;
39			int haveTauThermostat;
40			int haveQmass;
41
42			double targetPressure;
43			double tauBarostat;
44			double tauThermostat;
45			double Qmass;
46
47			int latticeType; // Type of lattice corresponting to the
48			// types defined in latticeBuilder.hpp
49			int isRandomParticle; // Build a random nanoparticle.
50			int hasVacancies; // Build nanoparticle with vacancies.
51			int buildCoreShell; // logical to build a core-shell particle
52
53			double soluteX; // more fraction of solute in random nanoparticle
54			double particleRadius; // nanoparticle total radius
55			double coreRadius; // nanoparticle core radius
56			double shellRadius; // nanoparticle shell radius (unused)
57			double latticeSpacing; // lattice spacing for lattice in builder
58			double vacancyRadius; // Radius surrounding the core-shell interface to
59			// build vacancies in.
60			double vacancyFraction; // Fraction of interface region to be converted to vacancies.
61
62
63			char lipidName[STR_LENGTH];
64			char waterName[STR_LENGTH];
65
66			char coreName[STR_LENGTH];
67			char shellName[STR_LENGTH];
68
69
70
71			} bassInfo;
72
73			extern bassInfo bsInfo;
74
75			extern void parseBuildBass( char* inName );
76
77			#endif // __QUICKBASS_H__