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root/group/trunk/OOPSE/libmdtools/LJFF.cpp
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Comparing trunk/OOPSE/libmdtools/LJFF.cpp (file contents):
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 UTC vs.
Revision 1172 by gezelter, Wed May 12 20:14:09 2004 UTC

# Line 162 | Line 162 | LJFF::LJFF(){
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      
# Line 418 | Line 418 | void LJFF::initializeAtoms( int nAtoms, Atom** the_ato
418      }
419      
420      the_atoms[i]->setMass( currentAtomType->mass );
421 –    the_atoms[i]->setEpslon( currentAtomType->epslon );
422 –    the_atoms[i]->setSigma( currentAtomType->sigma );
421      the_atoms[i]->setIdent( currentAtomType->ident );
424 –    the_atoms[i]->setLJ();
422  
423      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
424    }

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