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root/group/trunk/OOPSE/utils/sysBuild.hpp
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Comparing trunk/OOPSE/utils/sysBuild.hpp (file contents):
Revision 501 by mmeineke, Tue Apr 15 21:20:35 2003 UTC vs.
Revision 598 by chuckv, Mon Jul 14 21:35:45 2003 UTC

# Line 12 | Line 12 | typedef struct{
12    int isRandom;
13   } sysBuildInfo;
14  
15 < typedef struct{
15 > typedef struct includeTag{
16    char name[STR_LENGTH];
17 <  includeLinked* next;
17 >  struct includeTag* next;
18   } includeLinked;
19  
20   typedef struct{
# Line 24 | Line 24 | typedef struct{
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;
# Line 32 | Line 35 | typedef struct{
35    int totNmol;
36    int* componentsNmol;
37    
38 +
39 +
40    MoleculeStamp** compStamps;
41    
42    int havePressure;
43 <  int haveTauBarrostat;
43 >  int haveTauBarostat;
44    int haveTauThermostat;
45    int haveQmass;
46  
47    double targetPressure;
48 <  double tauBarrostat;
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 paticleRadius; // 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  

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