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root/group/trunk/mdtools/interface_implementation/LJ_FF.cpp
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Comparing trunk/mdtools/interface_implementation/LJ_FF.cpp (file contents):
Revision 254 by chuckv, Thu Jan 30 20:03:37 2003 UTC vs.
Revision 263 by chuckv, Tue Feb 4 20:15:48 2003 UTC

# Line 350 | Line 350 | void LJ_FF::initializeAtoms( void ){
350               "LJ_FF atom structures read successfully." );
351      MPIcheckPoint();
352  
353 <    currentAtomType = headAtomType;
353 >    currentAtomType = headAtomType->next; //skip the first element who is a place holder.
354      while( currentAtomType != NULL ){
355        currentAtomType->duplicate( info );
356 +
357 +
358 +
359        sendFrcStruct( &info, mpiAtomStructType );
360 +
361 +      sprintf( checkPointMsg,
362 +               "successfully sent lJ force type: \"%s\"\n",
363 +               info.name );
364 +      MPIcheckPoint();
365 +
366        currentAtomType = currentAtomType->next;
367      }
368      info.last = 1;
# Line 369 | Line 378 | void LJ_FF::initializeAtoms( void ){
378  
379      headAtomType = new LinkedType;
380      recieveFrcStruct( &info, mpiAtomStructType );
381 +    
382      while( !info.last ){
383  
384 +
385 +
386        headAtomType->add( info );
387 +      
388 +      MPIcheckPoint();
389 +
390        recieveFrcStruct( &info, mpiAtomStructType );
391      }
392    }
# Line 625 | Line 640 | void LJ_FF::doForces( int calcPot ){
640    doLJfortran( pos, frc, &(entry_plug->lrPot), &passedCalcPot );
641  
642  
643 < //  fprintf( stderr,
644 < //         "lrPot =  %lf\n", entry_plug->lrPot );
643 >  //   fprintf( stderr,
644 >  //   "lrPot =  %lf\n", entry_plug->lrPot );
645    
646   }
647    

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