| # | Line 1 | Line 1 | |
|---|---|---|
| 1 | #include <cstdlib> | |
| 2 | ||
| 3 | #include "SimInfo.hpp" | |
| 4 | < | |
| 4 | > | #define __C |
| 5 | > | #include "fsimulation.h" |
| 6 | extern "C"{ | |
| 7 | void wrapsimmod_( void (*wrapFunction)(void (*fSub)( int*, double*, | |
| 8 | double*, double*))); | |
| # | Line 40 | Line 41 | void SimInfo::refreshSim(){ | |
| 41 | box[1] = box_y; | |
| 42 | box[2] = box_z; | |
| 43 | ||
| 44 | < | setFsimulation( &n_atoms, box, &rList, &rCut ); |
| 44 | > | |
| 45 | > | |
| 46 | > | setFsimulation( &n_atoms, box, &rList, &rCut,&ensemble, |
| 47 | > | &mixingRule,&usePBC); |
| 48 | } | |
| 49 | ||
| 50 | ||
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