| 41 |
|
double* trq; |
| 42 |
|
double* tau; |
| 43 |
|
double* A; |
| 44 |
< |
double* u_l; |
| 44 |
> |
double* u_l;; |
| 45 |
> |
DirectionalAtom* dAtom; |
| 46 |
|
|
| 47 |
+ |
double ut[3]; |
| 48 |
+ |
|
| 49 |
+ |
//u_l = new double[entry_plug->n_atoms]; |
| 50 |
+ |
|
| 51 |
|
short int passedCalcPot = (short int)calcPot; |
| 52 |
|
short int passedCalcStress = (short int)calcStress; |
| 53 |
|
|
| 54 |
|
// forces are zeroed here, before any are acumulated. |
| 55 |
|
// NOTE: do not rezero the forces in Fortran. |
| 56 |
|
|
| 57 |
+ |
|
| 58 |
|
for(i=0; i<entry_plug->n_atoms; i++){ |
| 59 |
|
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 |
+ |
|
| 72 |
|
} |
| 73 |
|
|
| 74 |
|
for(i=0; i<entry_plug->n_mol; i++ ){ |
| 100 |
|
&isError ); |
| 101 |
|
|
| 102 |
|
|
| 103 |
+ |
// delete[] u_l; |
| 104 |
|
|
| 86 |
– |
|
| 105 |
|
if( isError ){ |
| 106 |
|
sprintf( painCave.errMsg, |
| 107 |
|
"Error returned from the fortran force calculation.\n" ); |
