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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 433 by mmeineke, Fri Mar 28 15:28:53 2003 UTC vs.
Revision 451 by mmeineke, Thu Apr 3 22:01:29 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 747 | Line 757 | void TraPPE_ExFF::readParams( void ){
757    double GB_dummy = 0.0;
758    
759    
760 <  currentAtomType = headAtomType;
760 >  currentAtomType = headAtomType->next;;
761    while( currentAtomType != NULL ){
762      
763      if(currentAtomType->isDipole) entry_plug->useDipole = 1;
# 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 );
# Line 1139 | Line 1149 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1149        }
1150      }
1151    }
1142 –
1143 –
1144 – #ifdef IS_MPI
1145 –  sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" );
1146 –  MPIcheckPoint();
1147 – #endif // is_mpi
1148 –
1152   }
1153  
1154   void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray,
# Line 1184 | Line 1187 | void TraPPE_ExFF::initializeBonds( int nBonds, Bond**
1187        entry_plug->n_constraints++;
1188      }
1189    }
1187 –  
1188 – #ifdef IS_MPI
1189 –  sprintf( checkPointMsg, "TraPPE_Ex bonds initialized succesfully" );
1190 –  MPIcheckPoint();
1191 – #endif // is_mpi
1192 –
1190   }
1191  
1192   void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray,
# Line 1271 | Line 1268 | void TraPPE_ExFF::initializeBends( int nBends, Bend**
1268        }
1269      }
1270    }
1274 –
1275 – #ifdef IS_MPI
1276 –  sprintf( checkPointMsg, "TraPPE_Ex bends initialized succesfully" );
1277 –  MPIcheckPoint();
1278 – #endif // is_mpi
1279 –
1271   }
1272  
1273   void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray,
# Line 1324 | Line 1315 | void TraPPE_ExFF::initializeTorsions( int nTorsions, T
1315        torsionArray[i] = cTors;
1316      }
1317    }
1327 –
1328 – #ifdef IS_MPI
1329 –  sprintf( checkPointMsg, "TraPPE_Ex torsions initialized succesfully" );
1330 –  MPIcheckPoint();
1331 – #endif // is_mpi
1332 –
1318   }
1319  
1320   void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){

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