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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 421 by mmeineke, Thu Mar 27 17:55:20 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 114 | Line 121 | namespace TPE {  // restrict the access of the folowin
121  
122        if( next != NULL ) next->add(info);
123        else{
124 <        next = new LinkedType();
124 >        next = new LinkedAtomType();
125          strcpy(next->name, info.name);
126          next->isDipole = info.isDipole;
127          next->isSSD    = info.isSSD;
# 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 197 | Line 205 | namespace TPE {  // restrict the access of the folowin
205          
206        if( next != NULL ) next->add(info);
207        else{
208 <        next = new LinkedType();
208 >        next = new LinkedBondType();
209          strcpy(next->nameA, info.nameA);
210          strcpy(next->nameB, info.nameB);
211          strcpy(next->type,  info.type);
# Line 266 | Line 274 | namespace TPE {  // restrict the access of the folowin
274  
275        if( next != NULL ) next->add(info);
276        else{
277 <        next = new LinkedType();
277 >        next = new LinkedBendType();
278          strcpy(next->nameA, info.nameA);
279          strcpy(next->nameB, info.nameB);
280          strcpy(next->nameC, info.nameC);
# Line 350 | Line 358 | namespace TPE {  // restrict the access of the folowin
358  
359        if( next != NULL ) next->add(info);
360        else{
361 <        next = new LinkedType();
361 >        next = new LinkedTorsionType();
362          strcpy(next->nameA, info.nameA);
363          strcpy(next->nameB, info.nameB);
364          strcpy(next->nameC, info.nameC);
# 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 );
# Line 1027 | Line 1038 | void TraPPE_ExFF::readParams( void ){
1038    }
1039   #endif // is_mpi
1040  
1041 +  entry_plug->useLJ = 1;
1042   }
1043  
1044  
# Line 1071 | Line 1083 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1083    
1084    DirectionalAtom* dAtom;
1085  
1086 <  for( i=0; i<nAtoms; i++ ){
1086 >  for(int i=0; i<nAtoms; i++ ){
1087  
1088      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
1089      if( currentAtomType == NULL ){
# Line 1138 | Line 1150 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1150        }
1151      }
1152    }
1141 –
1142 –
1143 – #ifdef IS_MPI
1144 –  sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" );
1145 –  MPIcheckPoint();
1146 – #endif // is_mpi
1147 –
1153   }
1154  
1155   void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray,
# Line 1183 | Line 1188 | void TraPPE_ExFF::initializeBonds( int nBonds, Bond**
1188        entry_plug->n_constraints++;
1189      }
1190    }
1186 –  
1187 – #ifdef IS_MPI
1188 –  sprintf( checkPointMsg, "TraPPE_Ex bonds initialized succesfully" );
1189 –  MPIcheckPoint();
1190 – #endif // is_mpi
1191 –
1191   }
1192  
1193   void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray,
# Line 1270 | Line 1269 | void TraPPE_ExFF::initializeBends( int nBends, Bend**
1269        }
1270      }
1271    }
1273 –
1274 – #ifdef IS_MPI
1275 –  sprintf( checkPointMsg, "TraPPE_Ex bends initialized succesfully" );
1276 –  MPIcheckPoint();
1277 – #endif // is_mpi
1278 –
1272   }
1273  
1274   void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray,
# Line 1323 | Line 1316 | void TraPPE_ExFF::initializeTorsions( int nTorsions, T
1316        torsionArray[i] = cTors;
1317      }
1318    }
1326 –
1327 – #ifdef IS_MPI
1328 –  sprintf( checkPointMsg, "TraPPE_Ex torsions initialized succesfully" );
1329 –  MPIcheckPoint();
1330 – #endif // is_mpi
1331 –
1319   }
1320  
1321   void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){

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