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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 447 by mmeineke, Thu Apr 3 20:21:54 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 757 | 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 773 | Line 776 | void TraPPE_ExFF::readParams( void ){
776                   &(currentAtomType->epslon),
777                   &(currentAtomType->sigma),
778                   &(currentAtomType->dipole),
776 –                 &(currentAtomType->w0),
777 –                 &(currentAtomType->v0),
778 –                 &GB_dummy,
779 –                 &GB_dummy,
780 –                 &GB_dummy,
781 –                 &GB_dummy,
782 –                 &GB_dummy,
783 –                 &GB_dummy,
779                   &isError );
780        if( isError ){
781          sprintf( painCave.errMsg,
# Line 877 | 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 955 | 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 1035 | 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;
# Line 1235 | 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,

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