| Revision: | 498 |
| Committed: | Mon Apr 14 21:22:54 2003 UTC (22 years ago) by mmeineke |
| File size: | 654 byte(s) |
| Log Message: | working on the system builder |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | mmeineke | 498 | #ifndef __SYSBUILD_H__ |
| 2 | #define __SYSBUILD_H__ | ||
| 3 | |||
| 4 | typedef struct{ | ||
| 5 | char* in_name; | ||
| 6 | char* out_prefix; | ||
| 7 | int isRandom; | ||
| 8 | } sysBuildInfo; | ||
| 9 | |||
| 10 | typedef struct{ | ||
| 11 | char name[200]; | ||
| 12 | int nMol; | ||
| 13 | bwMolLinked* next; | ||
| 14 | } bwMolLinked; | ||
| 15 | |||
| 16 | typedef struct{ | ||
| 17 | char forceField[200]; | ||
| 18 | char ensemble[100]; | ||
| 19 | double targetTemp; | ||
| 20 | double dt; | ||
| 21 | double runTime; | ||
| 22 | int nComponents; | ||
| 23 | bwMolLinked* components; | ||
| 24 | |||
| 25 | int havePressure; | ||
| 26 | int haveTauBarrostat; | ||
| 27 | int haveTauTemp; | ||
| 28 | int haveQmass; | ||
| 29 | |||
| 30 | double targetPressure; | ||
| 31 | double tauBarrostat; | ||
| 32 | double tauTemp; | ||
| 33 | double Qmass; | ||
| 34 | |||
| 35 | } bassWriteInfo; | ||
| 36 | |||
| 37 | |||
| 38 | extern void writeBass( char* out_prefix, bassWriteInfo &bwInfo ); | ||
| 39 | |||
| 40 | |||
| 41 | #endif // __sysbuild_h__ |