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#include <mpi.h> |
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#endif //is_mpi |
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< |
#include "ForceFields.hpp" |
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< |
#include "SRI.hpp" |
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< |
#include "simError.h" |
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> |
#include "UseTheForce/ForceFields.hpp" |
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> |
#include "primitives/SRI.hpp" |
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> |
#include "utils/simError.h" |
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> |
#include "types/AtomType.hpp" |
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> |
#include "UseTheForce/DarkSide/lj_interface.h" |
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#include "fortranWrappers.hpp" |
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#ifdef IS_MPI |
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< |
#include "mpiForceField.h" |
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#include "UseTheForce/mpiForceField.h" |
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#endif // is_mpi |
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currentAtomType = NULL; |
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// do the funtion wrapping |
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wrapMeFF( this ); |
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> |
// wrapMeFF( this ); |
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#ifdef IS_MPI |
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int i; |
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#endif // is_mpi |
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} |
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< |
void LJFF::initForceField( int ljMixRule ){ |
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> |
void LJFF::initForceField(){ |
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< |
initFortran( ljMixRule, 0 ); |
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> |
initFortran(0); |
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} |
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void LJFF::cleanMe( void ){ |
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// if things go well, last will be set to 0 |
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int identNum; |
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> |
int isError; |
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bigSigma = 0.0; |
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#ifdef IS_MPI |
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} |
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} |
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#endif // is_mpi |
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// call new A_types in fortran |
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< |
int isError; |
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> |
currentAtomType = headAtomType; |
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> |
while( currentAtomType != NULL ){ |
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> |
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> |
if( currentAtomType->name[0] != '\0' ){ |
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< |
// dummy variables |
| 358 |
< |
int isLJ = 1; |
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< |
int isDipole = 0; |
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< |
int isSSD = 0; |
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< |
int isGB = 0; |
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< |
int isEAM = 0; |
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< |
int isCharge = 0; |
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< |
double charge = 0.0; |
| 365 |
< |
double dipole = 0.0; |
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< |
|
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> |
AtomType* at = new AtomType(); |
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> |
at->setIdent(currentAtomType->ident); |
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> |
printf ("currentName = %s\n", currentAtomType->name); |
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> |
at->setName(currentAtomType->name); |
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> |
at->setLennardJones(); |
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> |
at->complete(); |
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> |
|
| 364 |
> |
} |
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> |
currentAtomType = currentAtomType->next; |
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> |
} |
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> |
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| 368 |
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currentAtomType = headAtomType; |
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while( currentAtomType != NULL ){ |
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if( currentAtomType->name[0] != '\0' ){ |
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isError = 0; |
| 373 |
< |
makeAtype( &(currentAtomType->ident), |
| 374 |
< |
&isLJ, |
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< |
&isSSD, |
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< |
&isDipole, |
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< |
&isGB, |
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< |
&isEAM, |
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< |
&isCharge, |
| 377 |
< |
&(currentAtomType->epslon), |
| 378 |
< |
&(currentAtomType->sigma), |
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< |
&charge, |
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< |
&dipole, |
| 381 |
< |
&isError ); |
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> |
newLJtype( &(currentAtomType->ident), &(currentAtomType->sigma), |
| 374 |
> |
&(currentAtomType->epslon), &isError); |
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if( isError ){ |
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< |
sprintf( painCave.errMsg, |
| 377 |
< |
"Error initializing the \"%s\" atom type in fortran\n", |
| 378 |
< |
currentAtomType->name ); |
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< |
painCave.isFatal = 1; |
| 380 |
< |
simError(); |
| 376 |
> |
sprintf( painCave.errMsg, |
| 377 |
> |
"Error initializing the \"%s\" LJ type in fortran\n", |
| 378 |
> |
currentAtomType->name ); |
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> |
painCave.isFatal = 1; |
| 380 |
> |
simError(); |
| 381 |
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} |
| 382 |
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} |
| 383 |
+ |
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| 384 |
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currentAtomType = currentAtomType->next; |
| 385 |
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} |
| 386 |
< |
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| 387 |
< |
entry_plug->useLJ = 1; |
| 386 |
> |
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| 387 |
> |
entry_plug->useLennardJones = 1; |
| 388 |
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| 389 |
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#ifdef IS_MPI |
| 390 |
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sprintf( checkPointMsg, |
