| 64 |
|
void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma, |
| 65 |
|
int* status ); |
| 66 |
|
|
| 67 |
< |
void (*initLJfortran) ( int *nLocal, int *identArray, int *isError ) |
| 67 |
> |
void (*initLJfortran) ( int *nLocal, int *identArray, int *isError ); |
| 68 |
|
|
| 69 |
|
LJ_FF* currentLJwrap; |
| 70 |
|
|
| 207 |
|
|
| 208 |
|
void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
| 209 |
|
double* sigma, int* status ), |
| 210 |
< |
void (*p2)( void ), |
| 210 |
> |
void (*p2)( int*, int*, int* ), |
| 211 |
|
void (*p3)( double* positionArray,double* forceArray, |
| 212 |
|
double* potentialEnergy, |
| 213 |
|
short int* doPotentialCalc ) ){ |
| 214 |
|
|
| 215 |
|
|
| 216 |
< |
p1 = newLJtype; |
| 217 |
< |
p2 = initLJfortran; |
| 218 |
< |
this->setLJfortran( p3 ); |
| 216 |
> |
newLJtype = p1; |
| 217 |
> |
initLJfortran = p2; |
| 218 |
> |
currentLJwrap->setLJfortran( p3 ); |
| 219 |
|
} |
| 220 |
|
|
| 221 |
|
|
| 242 |
|
// check for duplicates |
| 243 |
|
|
| 244 |
|
if( !strcmp( info.name, name ) ){ |
| 245 |
< |
sprintf( simError.painCave, |
| 245 |
> |
sprintf( painCave.errMsg, |
| 246 |
|
"Duplicate LJ atom type \"%s\" found in " |
| 247 |
|
"the LJ_FF param file./n", |
| 248 |
|
name ); |
| 307 |
|
|
| 308 |
|
headAtomType = new LinkedType; |
| 309 |
|
|
| 310 |
< |
fastFoward( "AtomTypes", "initializeAtoms" ); |
| 310 |
> |
fastForward( "AtomTypes", "initializeAtoms" ); |
| 311 |
|
|
| 312 |
|
// we are now at the AtomTypes section. |
| 313 |
|
|
| 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 |
< |
double potE; |
| 614 |
< |
short int calcPot = 0; |
| 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, potE, 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 ){ |
| 641 |
|
ident = new int[nLocal]; |
| 642 |
|
|
| 643 |
|
for(i=0; i<nLocal; i++){ |
| 644 |
< |
ident[i] = entryplug->atoms[i]->getIdent(); |
| 644 |
> |
ident[i] = entry_plug->atoms[i]->getIdent(); |
| 645 |
|
} |
| 646 |
|
|
| 647 |
|
isError = 0; |
