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root/group/trunk/OOPSE/libmdtools/EAM_FF.cpp
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Comparing trunk/OOPSE/libmdtools/EAM_FF.cpp (file contents):
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC vs.
Revision 1261 by gezelter, Fri Jun 11 14:14:10 2004 UTC

# Line 80 | Line 80 | namespace EAM_NS{
80        
81        if( !strcmp( info.name, name ) ){
82          sprintf( painCave.errMsg,
83 <                 "Duplicate LJ atom type \"%s\" found in "
84 <                 "the LJ_FF param file./n",
83 >                 "Duplicate EAM atom type \"%s\" found in "
84 >                 "the EAM_FF param file./n",
85                   name );
86          painCave.isFatal = 1;
87          simError();
# Line 155 | Line 155 | using namespace EAM_NS;
155   // begins the actual forcefield stuff.  
156   //****************************************************************
157  
158 + EAM_FF::EAM_FF() {
159 +  EAM_FF("");
160 + }
161  
162 < EAM_FF::EAM_FF(){
162 > EAM_FF::EAM_FF(char* the_variant){
163  
164    char fileName[200];
165    char* ffPath_env = "FORCE_PARAM_PATH";
# Line 201 | Line 204 | EAM_FF::EAM_FF(){
204    if( worldRank == 0 ){
205   #endif
206      
207 <    // generate the force file name
207 >    // generate the force file name  
208 >
209 >    strcpy( fileName, "EAM" );
210 >
211 >    if (strlen(the_variant) > 0) {
212 >      has_variant = 1;
213 >      strcpy( variant, the_variant);
214 >      strcat( fileName, ".");
215 >      strcat( fileName, variant );
216 >
217 >      sprintf( painCave.errMsg,
218 >               "Using %s variant of EAM force field.\n",
219 >               variant );
220 >      painCave.severity = OOPSE_INFO;
221 >      painCave.isFatal = 0;
222 >      simError();
223 >    }
224 >    strcat( fileName, ".frc");
225 >
226 >    //fprintf( stderr,"Trying to open %s\n", fileName );
227      
206 –    strcpy( fileName, "EAM_FF.frc" );
207 –    //    fprintf( stderr,"Trying to open %s\n", fileName );
208 –    
228      // attempt to open the file in the current directory first.
229      
230      frcFile = fopen( fileName, "r" );
# Line 228 | Line 247 | EAM_FF::EAM_FF(){
247        frcFile = fopen( fileName, "r" );
248        
249        if( frcFile == NULL ){
250 <        
250 >        
251          sprintf( painCave.errMsg,
252 <                 "Error opening the force field parameter file: %s\n"
253 <                 "Have you tried setting the FORCE_PARAM_PATH environment "
254 <                 "vairable?\n",
252 >                 "Error opening the force field parameter file:\n"
253 >                 "\t%s\n"
254 >                 "\tHave you tried setting the FORCE_PARAM_PATH environment "
255 >                 "variable?\n",
256                   fileName );
257 +        painCave.severity = OOPSE_ERROR;
258          painCave.isFatal = 1;
259          simError();
260        }
261      }
262 +
263      
264   #ifdef IS_MPI
265    }
# Line 267 | Line 289 | void EAM_FF::calcRcut( void ){
289  
290   void EAM_FF::calcRcut( void ){
291    
292 <  #ifdef IS_MPI
292 > #ifdef IS_MPI
293    double tempEamRcut = eamRcut;
294    MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX,
295                   MPI_COMM_WORLD);
296   #endif  //is_mpi
297 <  entry_plug->setRcut(eamRcut);
297 >  entry_plug->setDefaultRcut(eamRcut);
298   }
299  
300  
# Line 317 | Line 339 | void EAM_FF::readParams( void ){
339      // read in the atom types.
340  
341      headAtomType = new LinkedAtomType;
342 <    
342 >
343      fastForward( "AtomTypes", "eam atom readParams" );
344  
345      // we are now at the AtomTypes section.
# Line 407 | Line 429 | void EAM_FF::readParams( void ){
429      MPIcheckPoint();
430  
431      headAtomType = new LinkedAtomType;
432 <    recieveFrcStruct( &info, mpiAtomStructType );
432 >    receiveFrcStruct( &info, mpiAtomStructType );
433  
434      while( !info.last ){
435        
# Line 433 | Line 455 | void EAM_FF::readParams( void ){
455        
456        MPIcheckPoint();
457  
458 <      recieveFrcStruct( &info, mpiAtomStructType );
458 >      receiveFrcStruct( &info, mpiAtomStructType );
459  
460  
461      }
# Line 449 | Line 471 | void EAM_FF::readParams( void ){
471    int isDipole = 0;
472    int isSSD = 0;
473    int isGB = 0;
474 <  int isEAM= 1;
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;
480    
# Line 465 | Line 489 | void EAM_FF::readParams( void ){
489                   &isDipole,
490                   &isGB,
491                   &isEAM,
492 +                 &isCharge,
493                   &eamEpslon,
494                   &eamSigma,
495 +                 &charge,
496                   &dipole,
497                   &isError );
498        if( isError ){
# Line 544 | Line 570 | void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a
570      
571      the_atoms[i]->setMass( currentAtomType->mass );
572      the_atoms[i]->setIdent( currentAtomType->ident );
547 –    the_atoms[i]->setEAM();
548 –    the_atoms[i]->setEamRcut( currentAtomType->eam_rcut);
573  
574      if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut;
575 <
575 >    
576    }
577   }
578  
# Line 725 | Line 749 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
749        sprintf( painCave.errMsg,
750                 "Error opening the EAM force parameter file: %s\n"
751                 "Have you tried setting the FORCE_PARAM_PATH environment "
752 <               "vairable?\n",
752 >               "variable?\n",
753                 eamPotFile );
754        painCave.isFatal = 1;
755        simError();

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