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root/group/trunk/OOPSE-4/src/UseTheForce/SC_FF.cpp
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Comparing trunk/OOPSE-4/src/UseTheForce/SC_FF.cpp (file contents):
Revision 2427 by chuckv, Mon Nov 14 21:29:36 2005 UTC vs.
Revision 2492 by chuckv, Tue Dec 6 19:26:37 2005 UTC

# Line 44 | Line 44
44   *
45   *  Created by Charles F. Vardeman II on 11/9/05.
46   *  @author  Charles F. Vardeman II
47 < *  @version $Id: SC_FF.cpp,v 1.1 2005-11-14 21:29:25 chuckv Exp $
47 > *  @version $Id: SC_FF.cpp,v 1.4 2005-12-06 19:26:37 chuckv Exp $
48   *
49   */
50  
# Line 65 | Line 65
65   #include "io/BendTypesSectionParser.hpp"
66   #include "io/TorsionTypesSectionParser.hpp"
67   #include "io/SCAtomTypesSectionParser.hpp"
68 + #include "io/OptionSectionParser.hpp"
69   #include "UseTheForce/ForceFieldCreator.hpp"
70   #include "utils/simError.h"
71   namespace oopse {
# Line 84 | Line 85 | namespace oopse {
85      //Make sure they are added after DirectionalAtomTypesSectionParser and AtomTypesSectionParser.
86      //The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are
87      //not important.
88 +    spMan_.push_back(new OptionSectionParser(SCForceFieldOptions_));
89      spMan_.push_back(new DirectionalAtomTypesSectionParser());
90      spMan_.push_back(new AtomTypesSectionParser());
89 –    spMan_.push_back(new LennardJonesAtomTypesSectionParser());
90 –    spMan_.push_back(new ChargeAtomTypesSectionParser());
91 –    spMan_.push_back(new MultipoleAtomTypesSectionParser());
92 –    spMan_.push_back(new EAMAtomTypesSectionParser());
93 –    spMan_.push_back(new StickyAtomTypesSectionParser());
94 –    spMan_.push_back(new BondTypesSectionParser());
95 –    spMan_.push_back(new BendTypesSectionParser());
96 –    spMan_.push_back(new TorsionTypesSectionParser());
91      spMan_.push_back(new SCAtomTypesSectionParser());
92      
93    }
# Line 107 | Line 101 | namespace oopse {
101      ForceField::AtomTypeContainer::MapTypeIterator i;
102      AtomType* at;
103      
104 +    // Set forcefield options
105 +    
106      for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
107        at->makeFortranAtomType();
108      }
109      
110 +    
111      for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
112        at->complete();
113      }
# Line 121 | Line 118 | namespace oopse {
118      
119    SC_FF::~SC_FF(){
120      // We need to clean up the fortran side so we don't have bad things happen if
121 <    // we try to create a second EAM force field.
121 >    // we try to create a second SC force field.
122      destroySCTypes();
123    }
124   } //end namespace oopse

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