| 302 |
|
|
| 303 |
|
} |
| 304 |
|
|
| 305 |
+ |
void TraPPE_ExFF::initForceField( int ljMixRule ){ |
| 306 |
+ |
|
| 307 |
+ |
initFortran( ljMixRule, entry_plug->useReactionField ); |
| 308 |
+ |
} |
| 309 |
|
|
| 310 |
+ |
|
| 311 |
|
void TraPPE_ExFF::initializeAtoms( void ){ |
| 312 |
|
|
| 313 |
|
class LinkedType { |
| 399 |
|
int nAtoms; |
| 400 |
|
the_atoms = entry_plug->atoms; |
| 401 |
|
nAtoms = entry_plug->n_atoms; |
| 402 |
< |
|
| 402 |
> |
useReactionField = 0; |
| 403 |
|
|
| 404 |
|
////////////////////////////////////////////////// |
| 405 |
|
// a quick water fix |
| 538 |
|
|
| 539 |
|
int isGB = 0; |
| 540 |
|
int isLJ = 1; |
| 541 |
+ |
double GB_dummy = 0.0; |
| 542 |
|
|
| 543 |
|
|
| 544 |
|
currentAtomType = headAtomType; |
| 545 |
|
while( currentAtomType != NULL ){ |
| 546 |
|
|
| 547 |
+ |
if(currentAtomType->isDipole) entry_plug->useReactionField = 1; |
| 548 |
+ |
if(currentAtomType->isDipole) entry_plug->useDipole = 1; |
| 549 |
+ |
if(currentAtomType->isSSD) entry_plug->useSticky = 1; |
| 550 |
+ |
|
| 551 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 552 |
|
isError = 0; |
| 553 |
< |
newTPEtype( &(currentAtomType->ident), |
| 554 |
< |
&(currentAtomType->mass), |
| 555 |
< |
&(currentAtomType->epslon), |
| 556 |
< |
&(currentAtomType->sigma), |
| 557 |
< |
&isLJ, |
| 558 |
< |
&(currentAtomType->isSSD), |
| 559 |
< |
&(currentAtomType->isDipole), |
| 560 |
< |
&isGB, |
| 561 |
< |
&(currentAtomType->w0), |
| 562 |
< |
&(currentAtomType->v0), |
| 563 |
< |
&(currentAtomType->dipole), |
| 564 |
< |
&isError ); |
| 553 |
> |
makeAtype( &(currentAtomType->ident), |
| 554 |
> |
&isLJ, |
| 555 |
> |
&(currentAtomType->isSSD), |
| 556 |
> |
&(currentAtomType->isDipole), |
| 557 |
> |
&isGB, |
| 558 |
> |
&(currentAtomType->epslon), |
| 559 |
> |
&(currentAtomType->sigma), |
| 560 |
> |
&(currentAtomType->dipole), |
| 561 |
> |
&(currentAtomType->w0), |
| 562 |
> |
&(currentAtomType->v0), |
| 563 |
> |
&GB_dummy, |
| 564 |
> |
&GB_dummy, |
| 565 |
> |
&GB_dummy, |
| 566 |
> |
&GB_dummy, |
| 567 |
> |
&GB_dummy, |
| 568 |
> |
&GB_dummy, |
| 569 |
> |
&isError ); |
| 570 |
|
if( isError ){ |
| 571 |
|
sprintf( painCave.errMsg, |
| 572 |
|
"Error initializing the \"%s\" atom type in fortran\n", |
| 677 |
|
|
| 678 |
|
entry_plug->rList = entry_plug->rCut + 1.0; |
| 679 |
|
|
| 680 |
+ |
entry_plug->useLJ = 1; // use Lennard Jones is on by default |
| 681 |
|
|
| 682 |
|
// clean up the memory |
| 683 |
|
|
| 687 |
|
sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" ); |
| 688 |
|
MPIcheckPoint(); |
| 689 |
|
#endif // is_mpi |
| 674 |
– |
|
| 675 |
– |
initFortran(); |
| 676 |
– |
entry_plug->refreshSim(); |
| 690 |
|
|
| 691 |
|
} |
| 692 |
|
|
