| 11 |
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#include "fortranWrappers.hpp" |
| 12 |
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|
| 13 |
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|
| 14 |
+ |
void ForceFields::calcRcut( void ){ |
| 15 |
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|
| 16 |
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#ifdef IS_MPI |
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double tempBig = bigSigma; |
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MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX ); |
| 19 |
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#endif //is_mpi |
| 20 |
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|
| 21 |
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//calc rCut and rList |
| 22 |
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|
| 23 |
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entry_plug->rCut = 2.5 bigSigma; |
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if(entry_plug->rCut > (entry_plug->box_x / 2.0)) |
| 25 |
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entry_plug->rCut = entry_plug->box_x / 2.0; |
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if(entry_plug->rCut > (entry_plug->box_y / 2.0)) |
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entry_plug->rCut = entry_plug->box_y / 2.0; |
| 28 |
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if(entry_plug->rCut > (entry_plug->box_z / 2.0)) |
| 29 |
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entry_plug->rCut = entry_plug->box_z / 2.0; |
| 30 |
+ |
|
| 31 |
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entry_plug->rList = entry_plug->rCut + 1.0; |
| 32 |
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|
| 33 |
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} |
| 34 |
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|
| 35 |
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void ForceFields::doForces( int calcPot, int calcStress ){ |
| 36 |
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|
| 37 |
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int i, isError; |
