| 213 |
|
short int* doPotentialCalc ) ){ |
| 214 |
|
|
| 215 |
|
|
| 216 |
< |
p1 = newLJtype; |
| 217 |
< |
p2 = initLJfortran; |
| 216 |
> |
newLJtype = p1; |
| 217 |
> |
initLJfortran = p2; |
| 218 |
|
currentLJwrap->setLJfortran( p3 ); |
| 219 |
|
} |
| 220 |
|
|
| 386 |
|
|
| 387 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 388 |
|
isError = 0; |
| 389 |
< |
newLJtype( &(currentAtomType->ident), |
| 389 |
> |
newLJtype( &(currentAtomType->ident), |
| 390 |
|
&(currentAtomType->mass), |
| 391 |
|
&(currentAtomType->epslon), |
| 392 |
|
&(currentAtomType->sigma), |
| 605 |
|
} |
| 606 |
|
|
| 607 |
|
|
| 608 |
< |
void LJ_FF::doForces( void ){ |
| 608 |
> |
void LJ_FF::doForces( int calcPot ){ |
| 609 |
|
|
| 610 |
|
int i; |
| 611 |
|
double* frc; |
| 612 |
|
double* pos; |
| 613 |
< |
short int calcPot = 1; |
| 613 |
> |
short int passedCalcPot = (short int)calcPot; |
| 614 |
|
|
| 615 |
|
// forces are zeroed here, before any are acumulated. |
| 616 |
|
// NOTE: do not rezero the forces in Fortran. |
| 622 |
|
frc = Atom::getFrcArray(); |
| 623 |
|
pos = Atom::getPosArray(); |
| 624 |
|
|
| 625 |
< |
doLJfortran( pos, frc, &(entry_plug->lrPot), &calcPot ); |
| 625 |
> |
// entry_plug->lrPot = -1; |
| 626 |
> |
doLJfortran( pos, frc, &(entry_plug->lrPot), &passedCalcPot ); |
| 627 |
> |
|
| 628 |
> |
|
| 629 |
> |
// fprintf( stderr, |
| 630 |
> |
// "lrPot = %lf\n", entry_plug->lrPot ); |
| 631 |
> |
|
| 632 |
|
} |
| 633 |
|
|
| 634 |
|
void LJ_FF::initFortran( void ){ |
