# | Line 86 | Line 86 | class SimInfo{ (public) | |
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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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