# | Line 65 | Line 65 | namespace LJ_NS{ | |
---|---|---|
65 | if( !strcmp( info.name, name ) ){ | |
66 | sprintf( painCave.errMsg, | |
67 | "Duplicate LJ atom type \"%s\" found in " | |
68 | < | "the LJ_FF param file./n", |
68 | > | "the LJFF param file./n", |
69 | name ); | |
70 | painCave.isFatal = 1; | |
71 | simError(); | |
# | Line 117 | Line 117 | using namespace LJ_NS; | |
117 | //**************************************************************** | |
118 | ||
119 | ||
120 | < | LJ_FF::LJ_FF(){ |
120 | > | LJFF::LJFF(){ |
121 | ||
122 | char fileName[200]; | |
123 | char* ffPath_env = "FORCE_PARAM_PATH"; | |
# | Line 162 | Line 162 | LJ_FF::LJ_FF(){ | |
162 | ||
163 | // generate the force file name | |
164 | ||
165 | < | strcpy( fileName, "LJ_FF.frc" ); |
166 | < | // fprintf( stderr,"Trying to open %s\n", fileName ); |
165 | > | strcpy( fileName, "LJFF.frc" ); |
166 | > | fprintf( stderr,"Trying to open %s\n", fileName ); |
167 | ||
168 | // attempt to open the file in the current directory first. | |
169 | ||
# | Line 201 | Line 201 | LJ_FF::LJ_FF(){ | |
201 | #ifdef IS_MPI | |
202 | } | |
203 | ||
204 | < | sprintf( checkPointMsg, "LJ_FF file opened sucessfully." ); |
204 | > | sprintf( checkPointMsg, "LJFF file opened sucessfully." ); |
205 | MPIcheckPoint(); | |
206 | ||
207 | #endif // is_mpi | |
208 | } | |
209 | ||
210 | ||
211 | < | LJ_FF::~LJ_FF(){ |
211 | > | LJFF::~LJFF(){ |
212 | ||
213 | if( headAtomType != NULL ) delete headAtomType; | |
214 | ||
# | Line 223 | Line 223 | LJ_FF::~LJ_FF(){ | |
223 | #endif // is_mpi | |
224 | } | |
225 | ||
226 | < | void LJ_FF::initForceField( int ljMixRule ){ |
226 | > | void LJFF::initForceField( int ljMixRule ){ |
227 | ||
228 | initFortran( ljMixRule, 0 ); | |
229 | } | |
230 | ||
231 | < | void LJ_FF::cleanMe( void ){ |
231 | > | void LJFF::cleanMe( void ){ |
232 | ||
233 | #ifdef IS_MPI | |
234 | ||
# | Line 243 | Line 243 | void LJ_FF::cleanMe( void ){ | |
243 | #endif // is_mpi | |
244 | } | |
245 | ||
246 | < | void LJ_FF::readParams( void ){ |
246 | > | void LJFF::readParams( void ){ |
247 | ||
248 | atomStruct info; | |
249 | info.last = 1; // initialize last to have the last set. | |
# | Line 303 | Line 303 | void LJ_FF::readParams( void ){ | |
303 | // send out the linked list to all the other processes | |
304 | ||
305 | sprintf( checkPointMsg, | |
306 | < | "LJ_FF atom structures read successfully." ); |
306 | > | "LJFF atom structures read successfully." ); |
307 | MPIcheckPoint(); | |
308 | ||
309 | currentAtomType = headAtomType->next; //skip the first element who is a place holder. | |
# | Line 357 | Line 357 | void LJ_FF::readParams( void ){ | |
357 | int isDipole = 0; | |
358 | int isSSD = 0; | |
359 | int isGB = 0; | |
360 | + | int isEAM = 0; |
361 | double dipole = 0.0; | |
362 | ||
363 | currentAtomType = headAtomType; | |
# | Line 369 | Line 370 | void LJ_FF::readParams( void ){ | |
370 | &isSSD, | |
371 | &isDipole, | |
372 | &isGB, | |
373 | + | &isEAM, |
374 | &(currentAtomType->epslon), | |
375 | &(currentAtomType->sigma), | |
376 | &dipole, | |
# | Line 388 | Line 390 | void LJ_FF::readParams( void ){ | |
390 | ||
391 | #ifdef IS_MPI | |
392 | sprintf( checkPointMsg, | |
393 | < | "LJ_FF atom structures successfully sent to fortran\n" ); |
393 | > | "LJFF atom structures successfully sent to fortran\n" ); |
394 | MPIcheckPoint(); | |
395 | #endif // is_mpi | |
396 | ||
397 | } | |
398 | ||
399 | ||
400 | < | void LJ_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
400 | > | void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
401 | ||
402 | int i; | |
403 | ||
# | Line 425 | Line 427 | void LJ_FF::initializeAtoms( int nAtoms, Atom** the_at | |
427 | } | |
428 | } | |
429 | ||
430 | < | void LJ_FF::initializeBonds( int nBonds, Bond** BondArray, |
430 | > | void LJFF::initializeBonds( int nBonds, Bond** BondArray, |
431 | bond_pair* the_bonds ){ | |
432 | ||
433 | if( nBonds ){ | |
434 | sprintf( painCave.errMsg, | |
435 | < | "LJ_FF does not support bonds.\n" ); |
435 | > | "LJFF does not support bonds.\n" ); |
436 | painCave.isFatal = 1; | |
437 | simError(); | |
438 | } | |
439 | } | |
440 | ||
441 | < | void LJ_FF::initializeBends( int nBends, Bend** bendArray, |
441 | > | void LJFF::initializeBends( int nBends, Bend** bendArray, |
442 | bend_set* the_bends ){ | |
443 | ||
444 | if( nBends ){ | |
445 | sprintf( painCave.errMsg, | |
446 | < | "LJ_FF does not support bends.\n" ); |
446 | > | "LJFF does not support bends.\n" ); |
447 | painCave.isFatal = 1; | |
448 | simError(); | |
449 | } | |
450 | } | |
451 | ||
452 | < | void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
452 | > | void LJFF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
453 | torsion_set* the_torsions ){ | |
454 | ||
455 | if( nTorsions ){ | |
456 | sprintf( painCave.errMsg, | |
457 | < | "LJ_FF does not support torsions.\n" ); |
457 | > | "LJFF does not support torsions.\n" ); |
458 | painCave.isFatal = 1; | |
459 | simError(); | |
460 | } | |
461 | } | |
462 | ||
463 | < | void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
463 | > | void LJFF::fastForward( char* stopText, char* searchOwner ){ |
464 | ||
465 | int foundText = 0; | |
466 | char* the_token; |
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