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root/group/trunk/OOPSE-2.0/src/UseTheForce/EAM_FF.cpp
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Comparing trunk/OOPSE-2.0/src/UseTheForce/EAM_FF.cpp (file contents):
Revision 2050 by gezelter, Fri Feb 18 15:58:22 2005 UTC vs.
Revision 2169 by chuckv, Tue Apr 12 17:12:27 2005 UTC

# Line 40 | Line 40
40   */
41  
42   #include "UseTheForce/EAM_FF.hpp"
43 + #include "UseTheForce/DarkSide/eam_interface.h"
44   #include "UseTheForce/DarkSide/lj_interface.h"
44 – #include "UseTheForce/DarkSide/charge_interface.h"
45 – #include "UseTheForce/DarkSide/dipole_interface.h"
45   #include "UseTheForce/DarkSide/sticky_interface.h"
46   #include "UseTheForce/ForceFieldFactory.hpp"
47   #include "io/DirectionalAtomTypesSectionParser.hpp"
48   #include "io/AtomTypesSectionParser.hpp"
49   #include "io/LennardJonesAtomTypesSectionParser.hpp"
50 < #include "io/ElectrostaticAtomTypesSectionParser.hpp"
50 > #include "io/ChargeAtomTypesSectionParser.hpp"
51 > #include "io/MultipoleAtomTypesSectionParser.hpp"
52   #include "io/EAMAtomTypesSectionParser.hpp"
53   #include "io/StickyAtomTypesSectionParser.hpp"
54   #include "io/BondTypesSectionParser.hpp"
# Line 76 | Line 76 | EAM_FF::EAM_FF(){
76      spMan_.push_back(new DirectionalAtomTypesSectionParser());
77      spMan_.push_back(new AtomTypesSectionParser());
78      spMan_.push_back(new LennardJonesAtomTypesSectionParser());
79 <    spMan_.push_back(new ElectrostaticAtomTypesSectionParser());
79 >    spMan_.push_back(new ChargeAtomTypesSectionParser());
80 >    spMan_.push_back(new MultipoleAtomTypesSectionParser());
81      spMan_.push_back(new EAMAtomTypesSectionParser());
82      spMan_.push_back(new StickyAtomTypesSectionParser());
83      spMan_.push_back(new BondTypesSectionParser());
# Line 101 | Line 102 | void EAM_FF::parse(const std::string& filename) {
102      for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
103          at->complete();
104      }
105 <    
105 >
106 >    delete ffStream;
107   }
108  
109  
# Line 136 | Line 138 | double EAM_FF::getRcutFromAtomType(AtomType* at){
138      return rcut;    
139   }
140  
141 +  EAM_FF::~EAM_FF(){
142 +    // We need to clean up the fortran side so we don't have bad things happen if
143 +    // we try to create a second EAM force field.
144 +    destroyEAMTypes();
145 +  }
146   } //end namespace oopse

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