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root/group/trunk/OOPSE/libmdtools/TraPPE_ExFF.cpp
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Comparing trunk/OOPSE/libmdtools/TraPPE_ExFF.cpp (file contents):
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC vs.
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 UTC

# Line 728 | Line 728 | void TraPPE_ExFF::readParams( void ){
728      MPIcheckPoint();
729  
730      headAtomType = new LinkedAtomType;
731 <    recieveFrcStruct( &atomInfo, mpiAtomStructType );
731 >    receiveFrcStruct( &atomInfo, mpiAtomStructType );
732      
733      while( !atomInfo.last ){
734  
# Line 738 | Line 738 | void TraPPE_ExFF::readParams( void ){
738        
739        MPIcheckPoint();
740  
741 <      recieveFrcStruct( &atomInfo, mpiAtomStructType );
741 >      receiveFrcStruct( &atomInfo, mpiAtomStructType );
742      }
743    }
744  
# Line 754 | Line 754 | void TraPPE_ExFF::readParams( void ){
754    
755    int isGB = 0;
756    int isLJ = 1;
757 +  int isEAM = 0;
758 +  int isCharge = 0;
759    double GB_dummy = 0.0;
760 +  double charge = 0.0;
761    
762    
763    currentAtomType = headAtomType->next;;
# Line 773 | Line 776 | void TraPPE_ExFF::readParams( void ){
776                   &(currentAtomType->isSSD),
777                   &(currentAtomType->isDipole),
778                   &isGB,
779 +                 &isEAM,
780 +                 &isCharge,
781                   &(currentAtomType->epslon),
782                   &(currentAtomType->sigma),
783 +                 &charge,
784                   &(currentAtomType->dipole),
785                   &isError );
786        if( isError ){
# Line 865 | Line 871 | void TraPPE_ExFF::readParams( void ){
871      MPIcheckPoint();
872  
873      headBondType = new LinkedBondType;
874 <    recieveFrcStruct( &bondInfo, mpiBondStructType );
874 >    receiveFrcStruct( &bondInfo, mpiBondStructType );
875      while( !bondInfo.last ){
876  
877        headBondType->add( bondInfo );
878 <      recieveFrcStruct( &bondInfo, mpiBondStructType );
878 >      receiveFrcStruct( &bondInfo, mpiBondStructType );
879      }
880    }
881  
# Line 948 | Line 954 | void TraPPE_ExFF::readParams( void ){
954      MPIcheckPoint();
955  
956      headBendType = new LinkedBendType;
957 <    recieveFrcStruct( &bendInfo, mpiBendStructType );
957 >    receiveFrcStruct( &bendInfo, mpiBendStructType );
958      while( !bendInfo.last ){
959  
960        headBendType->add( bendInfo );
961 <      recieveFrcStruct( &bendInfo, mpiBendStructType );
961 >      receiveFrcStruct( &bendInfo, mpiBendStructType );
962      }
963    }
964  
# Line 1033 | Line 1039 | void TraPPE_ExFF::readParams( void ){
1039      MPIcheckPoint();
1040  
1041      headTorsionType = new LinkedTorsionType;
1042 <    recieveFrcStruct( &torsionInfo, mpiTorsionStructType );
1042 >    receiveFrcStruct( &torsionInfo, mpiTorsionStructType );
1043      while( !torsionInfo.last ){
1044  
1045        headTorsionType->add( torsionInfo );
1046 <      recieveFrcStruct( &torsionInfo, mpiTorsionStructType );
1046 >      receiveFrcStruct( &torsionInfo, mpiTorsionStructType );
1047      }
1048    }
1049  

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