| # | Line 86 | Line 86 | class SimInfo{ (public) | |
|---|---|---|
| 86 | int useGB; | |
| 87 | int useEAM; | |
| 88 | ||
| 89 | + | bool useInitXSstate; |
| 90 | + | double orthoTolerance; |
| 91 | ||
| 92 | double dt, run_time; // the time step and total time | |
| 93 | double sampleTime, statusTime; // the position and energy dump frequencies | |
| # | Line 198 | Line 200 | class SimInfo{ (public) | |
| 200 | double distXY; | |
| 201 | double distYZ; | |
| 202 | double distZX; | |
| 203 | + | |
| 204 | + | |
| 205 | ||
| 206 | void calcHmatInv( void ); | |
| 207 | void calcBoxL(); | |
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