336 |
|
// call new A_types in fortran |
337 |
|
|
338 |
|
int isError; |
339 |
+ |
|
340 |
+ |
// dummy variables |
341 |
+ |
int isLJ = 1; |
342 |
+ |
int isDipole = 0; |
343 |
+ |
int isSSD = 0; |
344 |
+ |
int isGB = 0; |
345 |
+ |
double w0 = 0.0; |
346 |
+ |
double v0 = 0.0; |
347 |
+ |
double dipole = 0.0; |
348 |
+ |
|
349 |
+ |
|
350 |
|
currentAtomType = headAtomType; |
351 |
|
while( currentAtomType != NULL ){ |
352 |
|
|
353 |
|
if( currentAtomType->name[0] != '\0' ){ |
354 |
|
isError = 0; |
355 |
< |
newLJtype( &(currentAtomType->ident), |
356 |
< |
&(currentAtomType->mass), |
357 |
< |
&(currentAtomType->epslon), |
358 |
< |
&(currentAtomType->sigma), |
359 |
< |
&isError ); |
355 |
> |
newAtype( &(currentAtomType->ident), |
356 |
> |
&(currentAtomType->mass), |
357 |
> |
&(currentAtomType->epslon), |
358 |
> |
&(currentAtomType->sigma), |
359 |
> |
&isLJ, &isSSD, &isDipole, &isGB, &w0, &v0, &dipole, |
360 |
> |
&isError ); |
361 |
|
if( isError ){ |
362 |
|
sprintf( painCave.errMsg, |
363 |
|
"Error initializing the \"%s\" atom type in fortran\n", |
428 |
|
|
429 |
|
initFortran(); |
430 |
|
entry_plug->refreshSim(); |
431 |
< |
|
431 |
> |
|
432 |
|
} |
433 |
|
|
434 |
|
void LJ_FF::initializeBonds( bond_pair* the_bonds ){ |
478 |
|
int i, isError; |
479 |
|
double* frc; |
480 |
|
double* pos; |
481 |
+ |
double* trq; |
482 |
|
double* tau; |
483 |
|
short int passedCalcPot = (short int)calcPot; |
484 |
|
|
491 |
|
|
492 |
|
frc = Atom::getFrcArray(); |
493 |
|
pos = Atom::getPosArray(); |
494 |
+ |
trq = Atom::getTrqArray(); |
495 |
|
tau = entry_plug->tau; |
496 |
|
|
497 |
+ |
// dummy variables |
498 |
+ |
// NOTE: THIS IS A MAJOR POTENTIAL BUG!!!!!! be careful. |
499 |
+ |
// that said, here we go anyway. |
500 |
+ |
|
501 |
+ |
double* A = NULL; |
502 |
+ |
double* mu = NULL; |
503 |
+ |
double* u_l = NULL; |
504 |
+ |
|
505 |
|
isError = 0; |
506 |
< |
doLJfortran( pos, frc, &(entry_plug->lrPot), tau, &passedCalcPot, &isError ); |
506 |
> |
fortranForceLoop( pos, A, mu, u_l, frc, trq, tau, &(entry_plug->lrPot), |
507 |
> |
&passedCalcPot, &isError ); |
508 |
|
|
509 |
|
|
510 |
|
if( isError ){ |
536 |
|
} |
537 |
|
|
538 |
|
isError = 0; |
539 |
< |
initLJfortran( &nLocal, ident, &isError ); |
539 |
> |
initfortran( &nLocal, ident, &isError ); |
540 |
|
|
541 |
|
if(isError){ |
542 |
|
sprintf( painCave.errMsg, |