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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 428 by mmeineke, Thu Mar 27 21:07:14 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstdio>
3 < #include <cstring>
1 > #include <stdlib.h>
2 > #include <stdio.h>
3 > #include <string.h>
4  
5   #include <iostream>
6   using namespace std;
# 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;
764 <    if(currentAtomType->isSSD)    entry_plug->useSticky = 1;
764 >    if(currentAtomType->isSSD) {
765 >      entry_plug->useSticky = 1;
766 >      set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0));
767 >    }
768  
769      if( currentAtomType->name[0] != '\0' ){
770        isError = 0;
# Line 763 | Line 776 | void TraPPE_ExFF::readParams( void ){
776                   &(currentAtomType->epslon),
777                   &(currentAtomType->sigma),
778                   &(currentAtomType->dipole),
766 –                 &(currentAtomType->w0),
767 –                 &(currentAtomType->v0),
768 –                 &GB_dummy,
769 –                 &GB_dummy,
770 –                 &GB_dummy,
771 –                 &GB_dummy,
772 –                 &GB_dummy,
773 –                 &GB_dummy,
779                   &isError );
780        if( isError ){
781          sprintf( painCave.errMsg,
# Line 842 | Line 847 | void TraPPE_ExFF::readParams( void ){
847               "TraPPE_Ex bond structures read successfully." );
848      MPIcheckPoint();
849      
850 <    currentBondType = headBondType;
850 >    currentBondType = headBondType->next;
851      while( currentBondType != NULL ){
852        currentBondType->duplicate( bondInfo );
853        sendFrcStruct( &bondInfo, mpiBondStructType );
# Line 857 | Line 862 | void TraPPE_ExFF::readParams( void ){
862      
863      // listen for node 0 to send out the force params
864      
865 <    MPIcheckPoint();
865 >    MPIcheckPoint();
866  
867      headBondType = new LinkedBondType;
868      recieveFrcStruct( &bondInfo, mpiBondStructType );
# Line 867 | Line 872 | void TraPPE_ExFF::readParams( void ){
872        recieveFrcStruct( &bondInfo, mpiBondStructType );
873      }
874    }
875 +
876 +  sprintf( checkPointMsg,
877 +           "TraPPE_ExFF bond structures broadcast successfully." );
878 +  MPIcheckPoint();
879 +
880   #endif // is_mpi
881    
882  
# 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 945 | Line 955 | void TraPPE_ExFF::readParams( void ){
955        recieveFrcStruct( &bendInfo, mpiBendStructType );
956      }
957    }
958 +
959 +  sprintf( checkPointMsg,
960 +           "TraPPE_ExFF bend structures broadcast successfully." );
961 +  MPIcheckPoint();
962 +
963   #endif // is_mpi
964  
965  
# Line 1000 | Line 1015 | void TraPPE_ExFF::readParams( void ){
1015               "TraPPE_Ex torsion structures read successfully." );
1016      MPIcheckPoint();
1017      
1018 <    currentTorsionType = headTorsionType;
1018 >    currentTorsionType = headTorsionType->next;
1019      while( currentTorsionType != NULL ){
1020        currentTorsionType->duplicate( torsionInfo );
1021        sendFrcStruct( &torsionInfo, mpiTorsionStructType );
# Line 1025 | Line 1040 | void TraPPE_ExFF::readParams( void ){
1040        recieveFrcStruct( &torsionInfo, mpiTorsionStructType );
1041      }
1042    }
1043 +
1044 +  sprintf( checkPointMsg,
1045 +           "TraPPE_ExFF torsion structures broadcast successfully." );
1046 +  MPIcheckPoint();
1047 +
1048   #endif // is_mpi
1049  
1050 +  entry_plug->useLJ = 1;
1051   }
1052  
1053  
# Line 1138 | Line 1159 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1159        }
1160      }
1161    }
1141 –
1142 –
1143 – #ifdef IS_MPI
1144 –  sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" );
1145 –  MPIcheckPoint();
1146 – #endif // is_mpi
1147 –
1162   }
1163  
1164   void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray,
# Line 1183 | Line 1197 | void TraPPE_ExFF::initializeBonds( int nBonds, Bond**
1197        entry_plug->n_constraints++;
1198      }
1199    }
1186 –  
1187 – #ifdef IS_MPI
1188 –  sprintf( checkPointMsg, "TraPPE_Ex bonds initialized succesfully" );
1189 –  MPIcheckPoint();
1190 – #endif // is_mpi
1191 –
1200   }
1201  
1202   void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray,
# Line 1237 | Line 1245 | void TraPPE_ExFF::initializeBends( int nBends, Bend**
1245          else if( the_bends[i].ghost == a ){
1246            c = a;
1247            a = b;
1248 <          b = a;
1248 >          b = c;
1249          }
1250          else{
1251            sprintf( painCave.errMsg,
# Line 1270 | Line 1278 | void TraPPE_ExFF::initializeBends( int nBends, Bend**
1278        }
1279      }
1280    }
1273 –
1274 – #ifdef IS_MPI
1275 –  sprintf( checkPointMsg, "TraPPE_Ex bends initialized succesfully" );
1276 –  MPIcheckPoint();
1277 – #endif // is_mpi
1278 –
1281   }
1282  
1283   void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray,
# Line 1323 | Line 1325 | void TraPPE_ExFF::initializeTorsions( int nTorsions, T
1325        torsionArray[i] = cTors;
1326      }
1327    }
1326 –
1327 – #ifdef IS_MPI
1328 –  sprintf( checkPointMsg, "TraPPE_Ex torsions initialized succesfully" );
1329 –  MPIcheckPoint();
1330 – #endif // is_mpi
1331 –
1328   }
1329  
1330   void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){

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