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, 6 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
#	Content
1	#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__