8 |
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#include "UseTheForce/ForceFields.hpp" |
9 |
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#include "primitives/SRI.hpp" |
10 |
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#include "utils/simError.h" |
11 |
+ |
#include "UseTheForce/DarkSide/sticky_interface.h" |
12 |
+ |
#include "UseTheForce/DarkSide/atype_interface.h" |
13 |
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|
14 |
< |
#include "UseTheForce/fortranWrappers.hpp" |
14 |
> |
//#include "UseTheForce/fortranWrappers.hpp" |
15 |
> |
|
16 |
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|
17 |
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#ifdef IS_MPI |
18 |
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#include "UseTheForce/mpiForceField.h" |
468 |
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currentBendType = NULL; |
469 |
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headTorsionType = NULL; |
470 |
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currentTorsionType = NULL; |
468 |
– |
|
469 |
– |
// do the funtion wrapping |
470 |
– |
wrapMeFF( this ); |
471 |
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|
472 |
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|
473 |
|
#ifdef IS_MPI |
801 |
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if(currentAtomType->isDipole) entry_plug->useDipoles = 1; |
802 |
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if(currentAtomType->isSSD) { |
803 |
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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' ){ |