| 8 |
|
#include "UseTheForce/ForceFields.hpp" |
| 9 |
|
#include "primitives/SRI.hpp" |
| 10 |
|
#include "utils/simError.h" |
| 11 |
+ |
#include "UseTheForce/DarkSide/sticky_interface.h" |
| 12 |
+ |
#include "UseTheForce/DarkSide/atype_interface.h" |
| 13 |
|
|
| 14 |
< |
#include "UseTheForce/fortranWrappers.hpp" |
| 14 |
> |
//#include "UseTheForce/fortranWrappers.hpp" |
| 15 |
> |
|
| 16 |
|
|
| 17 |
|
#ifdef IS_MPI |
| 18 |
|
#include "UseTheForce/mpiForceField.h" |
| 469 |
|
headTorsionType = NULL; |
| 470 |
|
currentTorsionType = NULL; |
| 471 |
|
|
| 469 |
– |
// do the funtion wrapping |
| 470 |
– |
wrapMeFF( this ); |
| 472 |
|
|
| 472 |
– |
|
| 473 |
|
#ifdef IS_MPI |
| 474 |
|
int i; |
| 475 |
|
|
| 653 |
|
} |
| 654 |
|
|
| 655 |
|
|
| 656 |
< |
void DUFF::initForceField( int ljMixRule ){ |
| 656 |
> |
void DUFF::initForceField(){ |
| 657 |
|
|
| 658 |
< |
initFortran( ljMixRule, entry_plug->useReactionField ); |
| 658 |
> |
initFortran( entry_plug->useReactionField ); |
| 659 |
|
} |
| 660 |
|
|
| 661 |
|
double DUFF::getAtomTypeMass (char* atomType) { |
| 801 |
|
if(currentAtomType->isDipole) entry_plug->useDipoles = 1; |
| 802 |
|
if(currentAtomType->isSSD) { |
| 803 |
|
entry_plug->useSticky = 1; |
| 804 |
< |
set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), |
| 805 |
< |
&(currentAtomType->v0p), |
| 806 |
< |
&(currentAtomType->rl), &(currentAtomType->ru), |
| 807 |
< |
&(currentAtomType->rlp), &(currentAtomType->rup)); |
| 804 |
> |
makeStickyType( &(currentAtomType->w0), &(currentAtomType->v0), |
| 805 |
> |
&(currentAtomType->v0p), |
| 806 |
> |
&(currentAtomType->rl), &(currentAtomType->ru), |
| 807 |
> |
&(currentAtomType->rlp), &(currentAtomType->rup)); |
| 808 |
|
} |
| 809 |
|
|
| 810 |
|
if( currentAtomType->name[0] != '\0' ){ |
