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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 434 by chuckv, Fri Mar 28 19:30:59 2003 UTC vs.
Revision 442 by mmeineke, Wed Apr 2 15:01:06 2003 UTC

# Line 99 | Line 99 | namespace TPE {  // restrict the access of the folowin
99        return NULL;
100      }
101      
102 +    void printMe( void ){
103 +      
104 +      std::cerr << "LinkedAtype " << name << ": ident = " << ident << "\n";
105 +      if( next != NULL ) next->printMe();
106 +
107 +    }
108 +
109      void add( atomStruct &info ){
110  
111        // check for duplicates
# Line 140 | Line 147 | namespace TPE {  // restrict the access of the folowin
147        info.dipole   = dipole;
148        info.w0       = w0;
149        info.v0       = v0;
150 +      info.ident    = ident;
151        info.last     = 0;
152      }
153  
# Line 734 | Line 742 | void TraPPE_ExFF::readParams( void ){
742        recieveFrcStruct( &atomInfo, mpiAtomStructType );
743      }
744    }
745 +
746   #endif // is_mpi
747  
748 +
749 +
750    // call new A_types in fortran
751    
752    int isError;
# Line 842 | Line 853 | void TraPPE_ExFF::readParams( void ){
853               "TraPPE_Ex bond structures read successfully." );
854      MPIcheckPoint();
855      
856 <    currentBondType = headBondType;
856 >    currentBondType = headBondType->next;
857      while( currentBondType != NULL ){
858        currentBondType->duplicate( bondInfo );
859        sendFrcStruct( &bondInfo, mpiBondStructType );
# Line 857 | Line 868 | void TraPPE_ExFF::readParams( void ){
868      
869      // listen for node 0 to send out the force params
870      
871 <    MPIcheckPoint();
871 >    MPIcheckPoint();
872  
873      headBondType = new LinkedBondType;
874      recieveFrcStruct( &bondInfo, mpiBondStructType );
# Line 920 | Line 931 | void TraPPE_ExFF::readParams( void ){
931               "TraPPE_Ex bend structures read successfully." );
932      MPIcheckPoint();
933  
934 <    currentBendType = headBendType;
934 >    currentBendType = headBendType->next;
935      while( currentBendType != NULL ){
936        currentBendType->duplicate( bendInfo );
937        sendFrcStruct( &bendInfo, mpiBendStructType );
# Line 1000 | Line 1011 | void TraPPE_ExFF::readParams( void ){
1011               "TraPPE_Ex torsion structures read successfully." );
1012      MPIcheckPoint();
1013      
1014 <    currentTorsionType = headTorsionType;
1014 >    currentTorsionType = headTorsionType->next;
1015      while( currentTorsionType != NULL ){
1016        currentTorsionType->duplicate( torsionInfo );
1017        sendFrcStruct( &torsionInfo, mpiTorsionStructType );

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