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root/OpenMD/trunk/src/UseTheForce/DUFF.cpp
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Comparing trunk/src/UseTheForce/DUFF.cpp (file contents):
Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 135 by gezelter, Thu Oct 21 20:15:31 2004 UTC

# Line 5 | Line 5 | using namespace std;
5   #include <iostream>
6   using namespace std;
7  
8 < #include "ForceFields.hpp"
9 < #include "SRI.hpp"
10 < #include "simError.h"
8 > #include "UseTheForce/ForceFields.hpp"
9 > #include "primitives/SRI.hpp"
10 > #include "utils/simError.h"
11 > #include "UseTheForce/DarkSide/sticky_interface.h"
12 > #include "UseTheForce/DarkSide/atype_interface.h"
13  
14 < #include "fortranWrappers.hpp"
14 > //#include "UseTheForce/fortranWrappers.hpp"
15  
16 +
17   #ifdef IS_MPI
18 < #include "mpiForceField.h"
18 > #include "UseTheForce/mpiForceField.h"
19   #endif // is_mpi
20  
21  
# Line 465 | Line 468 | DUFF::DUFF(){
468    currentBendType    = NULL;
469    headTorsionType    = NULL;
470    currentTorsionType = NULL;
468 –
469 –  // do the funtion wrapping
470 –  wrapMeFF( this );
471  
472  
473   #ifdef IS_MPI
# Line 653 | Line 653 | void DUFF::cleanMe( void ){
653   }
654  
655  
656 < void DUFF::initForceField( int ljMixRule ){
656 > void DUFF::initForceField(){
657    
658 <  initFortran( ljMixRule, entry_plug->useReactionField );
658 >  initFortran( entry_plug->useReactionField );
659   }
660  
661   double DUFF::getAtomTypeMass (char* atomType) {
# Line 801 | Line 801 | void DUFF::readParams( void ){
801      if(currentAtomType->isDipole) entry_plug->useDipoles = 1;
802      if(currentAtomType->isSSD) {
803        entry_plug->useSticky = 1;
804 <      set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0),
805 <                         &(currentAtomType->v0p),
806 <                         &(currentAtomType->rl), &(currentAtomType->ru),
807 <                         &(currentAtomType->rlp), &(currentAtomType->rup));
804 >      makeStickyType( &(currentAtomType->w0), &(currentAtomType->v0),
805 >                      &(currentAtomType->v0p),
806 >                      &(currentAtomType->rl), &(currentAtomType->ru),
807 >                      &(currentAtomType->rlp), &(currentAtomType->rup));
808      }
809  
810      if( currentAtomType->name[0] != '\0' ){

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