| 11 |
|
#include "fortranWrappers.hpp" |
| 12 |
|
|
| 13 |
|
|
| 14 |
+ |
void ForceFields::calcRcut( void ){ |
| 15 |
+ |
|
| 16 |
+ |
#ifdef IS_MPI |
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+ |
double tempBig = bigSigma; |
| 18 |
+ |
MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX, |
| 19 |
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MPI_COMM_WORLD); |
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#endif //is_mpi |
| 21 |
+ |
|
| 22 |
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//calc rCut and rList |
| 23 |
+ |
|
| 24 |
+ |
entry_plug->rCut = 2.5 * bigSigma; |
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+ |
if(entry_plug->rCut > (entry_plug->box_x / 2.0)) |
| 26 |
+ |
entry_plug->rCut = entry_plug->box_x / 2.0; |
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if(entry_plug->rCut > (entry_plug->box_y / 2.0)) |
| 28 |
+ |
entry_plug->rCut = entry_plug->box_y / 2.0; |
| 29 |
+ |
if(entry_plug->rCut > (entry_plug->box_z / 2.0)) |
| 30 |
+ |
entry_plug->rCut = entry_plug->box_z / 2.0; |
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+ |
|
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entry_plug->rList = entry_plug->rCut + 1.0; |
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+ |
|
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+ |
} |
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+ |
|
| 36 |
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void ForceFields::doForces( int calcPot, int calcStress ){ |
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|
| 38 |
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int i, isError; |
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double* frc; |
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double* pos; |
| 41 |
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double* trq; |
| 20 |
– |
double* tau; |
| 42 |
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double* A; |
| 43 |
< |
double* u_l; |
| 43 |
> |
double* u_l;; |
| 44 |
> |
DirectionalAtom* dAtom; |
| 45 |
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|
| 46 |
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short int passedCalcPot = (short int)calcPot; |
| 47 |
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short int passedCalcStress = (short int)calcStress; |
| 48 |
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|
| 49 |
< |
// forces are zeroed here, before any are acumulated. |
| 49 |
> |
// forces are zeroed here, before any are accumulated. |
| 50 |
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// NOTE: do not rezero the forces in Fortran. |
| 51 |
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|
| 52 |
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for(i=0; i<entry_plug->n_atoms; i++){ |
| 53 |
< |
entry_plug->atoms[i]->zeroForces(); |
| 53 |
> |
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].calcForces(); |
| 58 |
+ |
} |
| 59 |
+ |
|
| 60 |
|
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(); |
| 65 |
< |
|
| 40 |
< |
tau = entry_plug->tau; |
| 41 |
< |
|
| 65 |
> |
|
| 66 |
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isError = 0; |
| 67 |
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entry_plug->lrPot = 0.0; |
| 68 |
+ |
|
| 69 |
+ |
for (i=0; i<9; i++) { |
| 70 |
+ |
entry_plug->tau[i] = 0.0; |
| 71 |
+ |
} |
| 72 |
+ |
|
| 73 |
|
fortranForceLoop( pos, |
| 74 |
|
A, |
| 75 |
|
u_l, |
| 76 |
|
frc, |
| 77 |
|
trq, |
| 78 |
< |
tau, |
| 78 |
> |
entry_plug->tau, |
| 79 |
|
&(entry_plug->lrPot), |
| 80 |
|
&passedCalcPot, |
| 81 |
|
&passedCalcStress, |
| 82 |
|
&isError ); |
| 83 |
|
|
| 55 |
– |
|
| 84 |
|
if( isError ){ |
| 85 |
|
sprintf( painCave.errMsg, |
| 86 |
|
"Error returned from the fortran force calculation.\n" ); |
