| 39 |
|
double* frc; |
| 40 |
|
double* pos; |
| 41 |
|
double* trq; |
| 42 |
– |
double* tau; |
| 42 |
|
double* A; |
| 43 |
|
double* u_l;; |
| 44 |
|
DirectionalAtom* dAtom; |
| 45 |
|
|
| 47 |
– |
double ut[3]; |
| 48 |
– |
|
| 49 |
– |
//u_l = new double[entry_plug->n_atoms]; |
| 50 |
– |
|
| 46 |
|
short int passedCalcPot = (short int)calcPot; |
| 47 |
|
short int passedCalcStress = (short int)calcStress; |
| 48 |
|
|
| 49 |
< |
// forces are zeroed here, before any are acumulated. |
| 49 |
> |
// forces are zeroed here, before any are accumulated. |
| 50 |
|
// NOTE: do not rezero the forces in Fortran. |
| 51 |
|
|
| 57 |
– |
|
| 52 |
|
for(i=0; i<entry_plug->n_atoms; i++){ |
| 53 |
< |
entry_plug->atoms[i]->zeroForces(); |
| 60 |
< |
|
| 61 |
< |
// if( entry_plug->atoms[i]->isDirectional() ){ |
| 62 |
< |
// dAtom = (DirectionalAtom *)entry_plug->atoms[i]; |
| 63 |
< |
// dAtom->getU(ut); |
| 64 |
< |
|
| 65 |
< |
|
| 66 |
< |
// if(dAtom->getIndex()== 1){ |
| 67 |
< |
// std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1] |
| 68 |
< |
// << ", " << ut[2] << "\n"; |
| 69 |
< |
// } |
| 70 |
< |
// } |
| 71 |
< |
|
| 53 |
> |
entry_plug->atoms[i]->zeroForces(); |
| 54 |
|
} |
| 55 |
|
|
| 56 |
|
for(i=0; i<entry_plug->n_mol; i++ ){ |
| 62 |
|
trq = Atom::getTrqArray(); |
| 63 |
|
A = Atom::getAmatArray(); |
| 64 |
|
u_l = Atom::getUlArray(); |
| 83 |
– |
tau = entry_plug->tau; |
| 84 |
– |
|
| 65 |
|
|
| 66 |
|
isError = 0; |
| 67 |
|
entry_plug->lrPot = 0.0; |
| 88 |
– |
tau[0] = 0.0; |
| 89 |
– |
tau[1] = 0.0; |
| 90 |
– |
tau[2] = 0.0; |
| 91 |
– |
|
| 68 |
|
|
| 69 |
+ |
for (i=0; i<9; i++) { |
| 70 |
+ |
entry_plug->tau[i] = 0.0; |
| 71 |
+ |
} |
| 72 |
|
|
| 94 |
– |
|
| 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 |
|
|
| 106 |
– |
|
| 107 |
– |
// delete[] u_l; |
| 108 |
– |
|
| 84 |
|
if( isError ){ |
| 85 |
|
sprintf( painCave.errMsg, |
| 86 |
|
"Error returned from the fortran force calculation.\n" ); |
