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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 442 by mmeineke, Wed Apr 2 15:01:06 2003 UTC vs.
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 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 729 | Line 728 | void TraPPE_ExFF::readParams( void ){
728      MPIcheckPoint();
729  
730      headAtomType = new LinkedAtomType;
731 <    recieveFrcStruct( &atomInfo, mpiAtomStructType );
731 >    receiveFrcStruct( &atomInfo, mpiAtomStructType );
732      
733      while( !atomInfo.last ){
734  
# Line 739 | Line 738 | void TraPPE_ExFF::readParams( void ){
738        
739        MPIcheckPoint();
740  
741 <      recieveFrcStruct( &atomInfo, mpiAtomStructType );
741 >      receiveFrcStruct( &atomInfo, mpiAtomStructType );
742      }
743    }
744  
# Line 755 | Line 754 | void TraPPE_ExFF::readParams( void ){
754    
755    int isGB = 0;
756    int isLJ = 1;
757 +  int isEAM = 0;
758 +  int isCharge = 0;
759    double GB_dummy = 0.0;
760 +  double charge = 0.0;
761    
762    
763 <  currentAtomType = headAtomType;
763 >  currentAtomType = headAtomType->next;;
764    while( currentAtomType != NULL ){
765      
766      if(currentAtomType->isDipole) entry_plug->useDipole = 1;
767 <    if(currentAtomType->isSSD)    entry_plug->useSticky = 1;
767 >    if(currentAtomType->isSSD) {
768 >      entry_plug->useSticky = 1;
769 >      set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0));
770 >    }
771  
772      if( currentAtomType->name[0] != '\0' ){
773        isError = 0;
# Line 771 | Line 776 | void TraPPE_ExFF::readParams( void ){
776                   &(currentAtomType->isSSD),
777                   &(currentAtomType->isDipole),
778                   &isGB,
779 +                 &isEAM,
780 +                 &isCharge,
781                   &(currentAtomType->epslon),
782                   &(currentAtomType->sigma),
783 +                 &charge,
784                   &(currentAtomType->dipole),
777 –                 &(currentAtomType->w0),
778 –                 &(currentAtomType->v0),
779 –                 &GB_dummy,
780 –                 &GB_dummy,
781 –                 &GB_dummy,
782 –                 &GB_dummy,
783 –                 &GB_dummy,
784 –                 &GB_dummy,
785                   &isError );
786        if( isError ){
787          sprintf( painCave.errMsg,
# Line 871 | Line 871 | void TraPPE_ExFF::readParams( void ){
871      MPIcheckPoint();
872  
873      headBondType = new LinkedBondType;
874 <    recieveFrcStruct( &bondInfo, mpiBondStructType );
874 >    receiveFrcStruct( &bondInfo, mpiBondStructType );
875      while( !bondInfo.last ){
876  
877        headBondType->add( bondInfo );
878 <      recieveFrcStruct( &bondInfo, mpiBondStructType );
878 >      receiveFrcStruct( &bondInfo, mpiBondStructType );
879      }
880    }
881 +
882 +  sprintf( checkPointMsg,
883 +           "TraPPE_ExFF bond structures broadcast successfully." );
884 +  MPIcheckPoint();
885 +
886   #endif // is_mpi
887    
888  
# Line 949 | Line 954 | void TraPPE_ExFF::readParams( void ){
954      MPIcheckPoint();
955  
956      headBendType = new LinkedBendType;
957 <    recieveFrcStruct( &bendInfo, mpiBendStructType );
957 >    receiveFrcStruct( &bendInfo, mpiBendStructType );
958      while( !bendInfo.last ){
959  
960        headBendType->add( bendInfo );
961 <      recieveFrcStruct( &bendInfo, mpiBendStructType );
961 >      receiveFrcStruct( &bendInfo, mpiBendStructType );
962      }
963    }
964 +
965 +  sprintf( checkPointMsg,
966 +           "TraPPE_ExFF bend structures broadcast successfully." );
967 +  MPIcheckPoint();
968 +
969   #endif // is_mpi
970  
971  
# Line 1029 | Line 1039 | void TraPPE_ExFF::readParams( void ){
1039      MPIcheckPoint();
1040  
1041      headTorsionType = new LinkedTorsionType;
1042 <    recieveFrcStruct( &torsionInfo, mpiTorsionStructType );
1042 >    receiveFrcStruct( &torsionInfo, mpiTorsionStructType );
1043      while( !torsionInfo.last ){
1044  
1045        headTorsionType->add( torsionInfo );
1046 <      recieveFrcStruct( &torsionInfo, mpiTorsionStructType );
1046 >      receiveFrcStruct( &torsionInfo, mpiTorsionStructType );
1047      }
1048    }
1049 +
1050 +  sprintf( checkPointMsg,
1051 +           "TraPPE_ExFF torsion structures broadcast successfully." );
1052 +  MPIcheckPoint();
1053 +
1054   #endif // is_mpi
1055  
1056    entry_plug->useLJ = 1;
# Line 1236 | Line 1251 | void TraPPE_ExFF::initializeBends( int nBends, Bend**
1251          else if( the_bends[i].ghost == a ){
1252            c = a;
1253            a = b;
1254 <          b = a;
1254 >          b = c;
1255          }
1256          else{
1257            sprintf( painCave.errMsg,

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