5 |
|
#include <iostream> |
6 |
|
using namespace std; |
7 |
|
|
8 |
< |
#include "ForceFields.hpp" |
9 |
< |
#include "SRI.hpp" |
10 |
< |
#include "simError.h" |
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 "fortranWrappers.hpp" |
14 |
> |
//#include "UseTheForce/fortranWrappers.hpp" |
15 |
|
|
16 |
+ |
|
17 |
|
#ifdef IS_MPI |
18 |
< |
#include "mpiForceField.h" |
18 |
> |
#include "UseTheForce/mpiForceField.h" |
19 |
|
#endif // is_mpi |
20 |
|
|
21 |
|
|
468 |
|
currentBendType = NULL; |
469 |
|
headTorsionType = NULL; |
470 |
|
currentTorsionType = NULL; |
468 |
– |
|
469 |
– |
// do the funtion wrapping |
470 |
– |
wrapMeFF( this ); |
471 |
|
|
472 |
|
|
473 |
|
#ifdef IS_MPI |
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' ){ |