| 11 |
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#include "fortranWrappers.hpp" |
| 12 |
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|
| 13 |
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|
| 14 |
+ |
void ForceFields::calcRcut( void ){ |
| 15 |
+ |
|
| 16 |
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#ifdef IS_MPI |
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double tempBig = bigSigma; |
| 18 |
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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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|
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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)) |
| 27 |
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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 |
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|
| 31 |
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entry_plug->rList = entry_plug->rCut + 1.0; |
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|
| 33 |
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} |
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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; |
| 42 |
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double* A; |
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double* u_l; |
| 44 |
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|
| 45 |
+ |
|
| 46 |
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short int passedCalcPot = (short int)calcPot; |
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short int passedCalcStress = (short int)calcStress; |
| 48 |
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|
| 53 |
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entry_plug->atoms[i]->zeroForces(); |
| 54 |
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} |
| 55 |
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|
| 56 |
+ |
for(i=0; i<entry_plug->n_mol; i++ ){ |
| 57 |
+ |
entry_plug->molecules[i]->calc_forces(); |
| 58 |
+ |
} |
| 59 |
+ |
|
| 60 |
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frc = Atom::getFrcArray(); |
| 61 |
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pos = Atom::getPosArray(); |
| 62 |
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trq = Atom::getTrqArray(); |
| 63 |
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A = Atom::getAmatArray(); |
| 64 |
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u_l = Atom::getUlArray(); |
| 39 |
– |
|
| 65 |
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tau = entry_plug->tau; |
| 66 |
< |
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| 66 |
> |
|
| 67 |
> |
|
| 68 |
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isError = 0; |
| 69 |
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entry_plug->lrPot = 0.0; |
| 70 |
+ |
|
| 71 |
+ |
|
| 72 |
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fortranForceLoop( pos, |
| 73 |
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A, |
| 74 |
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u_l, |
