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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 447 by mmeineke, Thu Apr 3 20:21:54 2003 UTC

# Line 12 | Line 12 | using namespace std;
12   #include "fortranWrappers.hpp"
13  
14   #ifdef IS_MPI
15 – #include <mpi++.h>
15   #include "mpiForceField.h"
16   #endif // is_mpi
17  
# Line 99 | Line 98 | namespace TPE {  // restrict the access of the folowin
98        return NULL;
99      }
100      
101 +    void printMe( void ){
102 +      
103 +      std::cerr << "LinkedAtype " << name << ": ident = " << ident << "\n";
104 +      if( next != NULL ) next->printMe();
105 +
106 +    }
107 +
108      void add( atomStruct &info ){
109  
110        // check for duplicates
# Line 140 | Line 146 | namespace TPE {  // restrict the access of the folowin
146        info.dipole   = dipole;
147        info.w0       = w0;
148        info.v0       = v0;
149 +      info.ident    = ident;
150        info.last     = 0;
151      }
152  
# Line 734 | Line 741 | void TraPPE_ExFF::readParams( void ){
741        recieveFrcStruct( &atomInfo, mpiAtomStructType );
742      }
743    }
744 +
745   #endif // is_mpi
746  
747 +
748 +
749    // call new A_types in fortran
750    
751    int isError;
# Line 842 | Line 852 | void TraPPE_ExFF::readParams( void ){
852               "TraPPE_Ex bond structures read successfully." );
853      MPIcheckPoint();
854      
855 <    currentBondType = headBondType;
855 >    currentBondType = headBondType->next;
856      while( currentBondType != NULL ){
857        currentBondType->duplicate( bondInfo );
858        sendFrcStruct( &bondInfo, mpiBondStructType );
# Line 857 | Line 867 | void TraPPE_ExFF::readParams( void ){
867      
868      // listen for node 0 to send out the force params
869      
870 <    MPIcheckPoint();
870 >    MPIcheckPoint();
871  
872      headBondType = new LinkedBondType;
873      recieveFrcStruct( &bondInfo, mpiBondStructType );
# Line 920 | Line 930 | void TraPPE_ExFF::readParams( void ){
930               "TraPPE_Ex bend structures read successfully." );
931      MPIcheckPoint();
932  
933 <    currentBendType = headBendType;
933 >    currentBendType = headBendType->next;
934      while( currentBendType != NULL ){
935        currentBendType->duplicate( bendInfo );
936        sendFrcStruct( &bendInfo, mpiBendStructType );
# Line 1000 | Line 1010 | void TraPPE_ExFF::readParams( void ){
1010               "TraPPE_Ex torsion structures read successfully." );
1011      MPIcheckPoint();
1012      
1013 <    currentTorsionType = headTorsionType;
1013 >    currentTorsionType = headTorsionType->next;
1014      while( currentTorsionType != NULL ){
1015        currentTorsionType->duplicate( torsionInfo );
1016        sendFrcStruct( &torsionInfo, mpiTorsionStructType );

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