| 162 |
|
// generate the force file name |
| 163 |
|
|
| 164 |
|
strcpy( fileName, "LJFF.frc" ); |
| 165 |
< |
fprintf( stderr,"Trying to open %s\n", fileName ); |
| 165 |
> |
// fprintf( stderr,"Trying to open %s\n", fileName ); |
| 166 |
|
|
| 167 |
|
// attempt to open the file in the current directory first. |
| 168 |
|
|
| 186 |
|
frcFile = fopen( fileName, "r" ); |
| 187 |
|
|
| 188 |
|
if( frcFile == NULL ){ |
| 189 |
< |
|
| 189 |
> |
|
| 190 |
|
sprintf( painCave.errMsg, |
| 191 |
< |
"Error opening the force field parameter file: %s\n" |
| 192 |
< |
"Have you tried setting the FORCE_PARAM_PATH environment " |
| 193 |
< |
"vairable?\n", |
| 191 |
> |
"Error opening the force field parameter file:\n" |
| 192 |
> |
"\t%s\n" |
| 193 |
> |
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
| 194 |
> |
"variable?\n", |
| 195 |
|
fileName ); |
| 196 |
+ |
painCave.severity = OOPSE_ERROR; |
| 197 |
|
painCave.isFatal = 1; |
| 198 |
|
simError(); |
| 199 |
|
} |
| 333 |
|
MPIcheckPoint(); |
| 334 |
|
|
| 335 |
|
headAtomType = new LinkedAtomType; |
| 336 |
< |
recieveFrcStruct( &info, mpiAtomStructType ); |
| 336 |
> |
receiveFrcStruct( &info, mpiAtomStructType ); |
| 337 |
|
|
| 338 |
|
while( !info.last ){ |
| 339 |
|
|
| 343 |
|
|
| 344 |
|
MPIcheckPoint(); |
| 345 |
|
|
| 346 |
< |
recieveFrcStruct( &info, mpiAtomStructType ); |
| 346 |
> |
receiveFrcStruct( &info, mpiAtomStructType ); |
| 347 |
|
} |
| 348 |
|
} |
| 349 |
|
#endif // is_mpi |
| 420 |
|
} |
| 421 |
|
|
| 422 |
|
the_atoms[i]->setMass( currentAtomType->mass ); |
| 421 |
– |
the_atoms[i]->setEpslon( currentAtomType->epslon ); |
| 422 |
– |
the_atoms[i]->setSigma( currentAtomType->sigma ); |
| 423 |
|
the_atoms[i]->setIdent( currentAtomType->ident ); |
| 424 |
– |
the_atoms[i]->setLJ(); |
| 424 |
|
|
| 425 |
|
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
| 426 |
|
} |
