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root/group/trunk/OOPSE/libmdtools/LJ_FF.cpp
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Comparing trunk/OOPSE/libmdtools/LJ_FF.cpp (file contents):
Revision 420 by mmeineke, Thu Mar 27 17:32:03 2003 UTC vs.
Revision 433 by mmeineke, Fri Mar 28 15:28:53 2003 UTC

# Line 74 | Line 74 | namespace LJ_NS{
74        
75        if( next != NULL ) next->add(info);
76        else{
77 <        next = new LinkedType();
77 >        next = new LinkedAtomType();
78          strcpy(next->name, info.name);
79          next->mass     = info.mass;
80          next->epslon   = info.epslon;
# Line 333 | Line 333 | void LJ_FF::readParams( void ){
333      
334      MPIcheckPoint();
335  
336 <    headAtomType = new LinkedType;
336 >    headAtomType = new LinkedAtomType;
337      recieveFrcStruct( &info, mpiAtomStructType );
338      
339      while( !info.last ){
# Line 397 | Line 397 | void LJ_FF::readParams( void ){
397      currentAtomType = currentAtomType->next;
398    }
399        
400 +  entry_plug->useLJ = 1;
401 +
402   #ifdef IS_MPI
403    sprintf( checkPointMsg,
404             "LJ_FF atom structures successfully sent to fortran\n" );
# Line 435 | Line 437 | void LJ_FF::initializeAtoms( int nAtoms, Atom** the_at
437      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
438    }
439    
438 –  entry_plug->useLJ = 1;
440  
441 +
442   #ifdef IS_MPI
443    sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" );
444    MPIcheckPoint();

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