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#include "UseTheForce/ForceFields.hpp" |
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#include "primitives/SRI.hpp" |
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#include "utils/simError.h" |
15 |
< |
#include "UseTheForce/DarkSide/atype_interface.h" |
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> |
#include "types/AtomType.hpp" |
16 |
> |
#include "UseTheForce/DarkSide/lj_interface.h" |
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|
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//#include "UseTheForce/fortranWrappers.hpp" |
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|
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#ifdef IS_MPI |
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#include "UseTheForce/mpiForceField.h" |
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} |
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~LinkedAtomType(){ if( next != NULL ) delete next; } |
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|
55 |
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LinkedAtomType* find(char* key){ |
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LinkedAtomType* find(const char* key){ |
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if( !strcmp(name, key) ) return this; |
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if( next != NULL ) return next->find(key); |
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return NULL; |
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//**************************************************************** |
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|
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|
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LJFF::LJFF(){ |
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LJFF::LJFF() : ForceFields() { |
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|
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char fileName[200]; |
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char* ffPath_env = "FORCE_PARAM_PATH"; |
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char* ffPath; |
126 |
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char temp[200]; |
127 |
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|
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string fileName; |
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string tempString; |
125 |
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|
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headAtomType = NULL; |
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currentAtomType = NULL; |
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|
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if( worldRank == 0 ){ |
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#endif |
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|
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// generate the force file name |
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|
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strcpy( fileName, "LJFF.frc" ); |
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// generate the force file name |
162 |
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|
163 |
> |
fileName = "LJFF.frc"; |
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// fprintf( stderr,"Trying to open %s\n", fileName ); |
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|
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// attempt to open the file in the current directory first. |
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|
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frcFile = fopen( fileName, "r" ); |
168 |
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frcFile = fopen( fileName.c_str(), "r" ); |
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|
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if( frcFile == NULL ){ |
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|
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// next see if the force path enviorment variable is set |
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+ |
|
174 |
+ |
tempString = ffPath + "/" + fileName; |
175 |
+ |
fileName = tempString; |
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|
177 |
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ffPath = getenv( ffPath_env ); |
177 |
< |
if( ffPath == NULL ) { |
178 |
< |
STR_DEFINE(ffPath, FRC_PATH ); |
179 |
< |
} |
180 |
< |
|
181 |
< |
|
182 |
< |
strcpy( temp, ffPath ); |
183 |
< |
strcat( temp, "/" ); |
184 |
< |
strcat( temp, fileName ); |
185 |
< |
strcpy( fileName, temp ); |
177 |
> |
frcFile = fopen( fileName.c_str(), "r" ); |
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|
187 |
– |
frcFile = fopen( fileName, "r" ); |
188 |
– |
|
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if( frcFile == NULL ){ |
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|
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sprintf( painCave.errMsg, |
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"\t%s\n" |
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"\tHave you tried setting the FORCE_PARAM_PATH environment " |
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"variable?\n", |
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< |
fileName ); |
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> |
fileName.c_str() ); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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#endif // is_mpi |
216 |
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} |
217 |
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|
218 |
< |
void LJFF::initForceField( int ljMixRule ){ |
218 |
> |
void LJFF::initForceField(){ |
219 |
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|
220 |
< |
initFortran( ljMixRule, 0 ); |
220 |
> |
initFortran(0); |
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} |
222 |
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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 |
243 |
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|
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int identNum; |
245 |
< |
|
245 |
> |
int isError; |
246 |
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|
247 |
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bigSigma = 0.0; |
248 |
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#ifdef IS_MPI |
338 |
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} |
339 |
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} |
340 |
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#endif // is_mpi |
351 |
– |
|
352 |
– |
// call new A_types in fortran |
341 |
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|
342 |
< |
int isError; |
342 |
> |
currentAtomType = headAtomType; |
343 |
> |
while( currentAtomType != NULL ){ |
344 |
> |
|
345 |
> |
if( currentAtomType->name[0] != '\0' ){ |
346 |
|
|
347 |
< |
// dummy variables |
348 |
< |
int isLJ = 1; |
349 |
< |
int isDipole = 0; |
350 |
< |
int isSSD = 0; |
351 |
< |
int isGB = 0; |
352 |
< |
int isEAM = 0; |
353 |
< |
int isCharge = 0; |
354 |
< |
double charge = 0.0; |
355 |
< |
double dipole = 0.0; |
356 |
< |
|
347 |
> |
AtomType* at = new AtomType(); |
348 |
> |
at->setIdent(currentAtomType->ident); |
349 |
> |
printf ("currentName = %s\n", currentAtomType->name); |
350 |
> |
at->setName(currentAtomType->name); |
351 |
> |
printf("Did setName\n"); |
352 |
> |
at->setLennardJones(); |
353 |
> |
printf("Did setLennardJones\n"); |
354 |
> |
at->complete(); |
355 |
> |
printf("Did complete\n"); |
356 |
> |
|
357 |
> |
} |
358 |
> |
currentAtomType = currentAtomType->next; |
359 |
> |
} |
360 |
> |
|
361 |
|
currentAtomType = headAtomType; |
362 |
|
while( currentAtomType != NULL ){ |
363 |
|
|
364 |
|
if( currentAtomType->name[0] != '\0' ){ |
365 |
|
isError = 0; |
366 |
< |
makeAtype( &(currentAtomType->ident), |
367 |
< |
&isLJ, |
373 |
< |
&isSSD, |
374 |
< |
&isDipole, |
375 |
< |
&isGB, |
376 |
< |
&isEAM, |
377 |
< |
&isCharge, |
378 |
< |
&(currentAtomType->epslon), |
379 |
< |
&(currentAtomType->sigma), |
380 |
< |
&charge, |
381 |
< |
&dipole, |
382 |
< |
&isError ); |
366 |
> |
newLJtype( &(currentAtomType->ident), &(currentAtomType->sigma), |
367 |
> |
&(currentAtomType->epslon), &isError); |
368 |
|
if( isError ){ |
369 |
< |
sprintf( painCave.errMsg, |
370 |
< |
"Error initializing the \"%s\" atom type in fortran\n", |
371 |
< |
currentAtomType->name ); |
372 |
< |
painCave.isFatal = 1; |
373 |
< |
simError(); |
369 |
> |
sprintf( painCave.errMsg, |
370 |
> |
"Error initializing the \"%s\" LJ type in fortran\n", |
371 |
> |
currentAtomType->name ); |
372 |
> |
painCave.isFatal = 1; |
373 |
> |
simError(); |
374 |
|
} |
375 |
|
} |
376 |
+ |
|
377 |
|
currentAtomType = currentAtomType->next; |
378 |
|
} |
379 |
< |
|
380 |
< |
entry_plug->useLJ = 1; |
379 |
> |
|
380 |
> |
entry_plug->useLennardJones = 1; |
381 |
|
|
382 |
|
#ifdef IS_MPI |
383 |
|
sprintf( checkPointMsg, |
387 |
|
|
388 |
|
} |
389 |
|
|
404 |
– |
double LJFF::getAtomTypeMass (char* atomType) { |
405 |
– |
|
406 |
– |
currentAtomType = headAtomType->find( atomType ); |
407 |
– |
if( currentAtomType == NULL ){ |
408 |
– |
sprintf( painCave.errMsg, |
409 |
– |
"AtomType error, %s not found in force file.\n", |
410 |
– |
atomType ); |
411 |
– |
painCave.isFatal = 1; |
412 |
– |
simError(); |
413 |
– |
} |
414 |
– |
|
415 |
– |
return currentAtomType->mass; |
416 |
– |
} |
417 |
– |
|
390 |
|
void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
391 |
|
|
392 |
|
int i; |
396 |
|
|
397 |
|
for( i=0; i<nAtoms; i++ ){ |
398 |
|
|
399 |
< |
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
399 |
> |
currentAtomType = headAtomType->find(the_atoms[i]->getType().c_str() ); |
400 |
|
if( currentAtomType == NULL ){ |
401 |
|
sprintf( painCave.errMsg, |
402 |
|
"AtomType error, %s not found in force file.\n", |
403 |
< |
the_atoms[i]->getType() ); |
403 |
> |
the_atoms[i]->getType().c_str() ); |
404 |
|
painCave.isFatal = 1; |
405 |
|
simError(); |
406 |
|
} |