| 9 |
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#include <mpi.h> |
| 10 |
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#endif //is_mpi |
| 11 |
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| 12 |
< |
#include "ForceFields.hpp" |
| 13 |
< |
#include "SRI.hpp" |
| 14 |
< |
#include "simError.h" |
| 12 |
> |
#include "UseTheForce/ForceFields.hpp" |
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> |
#include "primitives/SRI.hpp" |
| 14 |
> |
#include "utils/simError.h" |
| 15 |
> |
#include "types/AtomType.hpp" |
| 16 |
> |
#include "UseTheForce/DarkSide/eam_interface.h" |
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| 18 |
< |
#include "fortranWrappers.hpp" |
| 18 |
> |
//#include "UseTheForce/fortranWrappers.hpp" |
| 19 |
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| 20 |
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#ifdef IS_MPI |
| 21 |
< |
#include "mpiForceField.h" |
| 21 |
> |
#include "UseTheForce/mpiForceField.h" |
| 22 |
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#endif // is_mpi |
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| 24 |
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| 173 |
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| 174 |
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// Set eamRcut to 0.0 |
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eamRcut = 0.0; |
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– |
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| 175 |
– |
// do the funtion wrapping |
| 176 |
– |
wrapMeFF( this ); |
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| 177 |
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#ifdef IS_MPI |
| 178 |
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int i; |
| 297 |
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} |
| 298 |
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| 299 |
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| 300 |
< |
void EAM_FF::initForceField( int ljMixRule ){ |
| 301 |
< |
initFortran( ljMixRule, 0 ); |
| 300 |
> |
void EAM_FF::initForceField( ){ |
| 301 |
> |
initFortran(0); |
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} |
| 303 |
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| 304 |
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void EAM_FF::cleanMe( void ){ |
| 328 |
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double *eam_rhovals; // rho of r values |
| 329 |
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double *eam_Frhovals; // F of rho values |
| 330 |
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char eamPotFile[1000]; |
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+ |
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| 332 |
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| 333 |
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| 334 |
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bigSigma = 0.0; |
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int isError; |
| 468 |
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| 469 |
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// dummy variables |
| 470 |
– |
int isLJ = 0; |
| 471 |
– |
int isDipole = 0; |
| 472 |
– |
int isSSD = 0; |
| 473 |
– |
int isGB = 0; |
| 474 |
– |
int isEAM = 1; |
| 475 |
– |
int isCharge = 0; |
| 476 |
– |
double dipole = 0.0; |
| 477 |
– |
double charge = 0.0; |
| 478 |
– |
double eamSigma = 0.0; |
| 479 |
– |
double eamEpslon = 0.0; |
| 470 |
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|
| 471 |
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currentAtomType = headAtomType->next; |
| 472 |
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while( currentAtomType != NULL ){ |
| 473 |
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|
| 474 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 475 |
< |
isError = 0; |
| 476 |
< |
makeAtype( &(currentAtomType->ident), |
| 477 |
< |
&isLJ, |
| 478 |
< |
&isSSD, |
| 479 |
< |
&isDipole, |
| 480 |
< |
&isGB, |
| 481 |
< |
&isEAM, |
| 482 |
< |
&isCharge, |
| 483 |
< |
&eamEpslon, |
| 494 |
< |
&eamSigma, |
| 495 |
< |
&charge, |
| 496 |
< |
&dipole, |
| 497 |
< |
&isError ); |
| 498 |
< |
if( isError ){ |
| 499 |
< |
sprintf( painCave.errMsg, |
| 500 |
< |
"Error initializing the \"%s\" atom type in fortran\n", |
| 501 |
< |
currentAtomType->name ); |
| 502 |
< |
painCave.isFatal = 1; |
| 503 |
< |
simError(); |
| 504 |
< |
} |
| 505 |
< |
} |
| 475 |
> |
|
| 476 |
> |
AtomType* at = new AtomType(); |
| 477 |
> |
at->setIdent(currentAtomType->ident); |
| 478 |
> |
at->setName(currentAtomType->name); |
| 479 |
> |
at->setEAM(); |
| 480 |
> |
at->complete(); |
| 481 |
> |
|
| 482 |
> |
} |
| 483 |
> |
|
| 484 |
|
currentAtomType = currentAtomType->next; |
| 485 |
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} |
| 486 |
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