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root/group/branches/new_design/OOPSE-3.0/src/UseTheForce/DUFF.cpp
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Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/DUFF.cpp (file contents):
Revision 1769 by tim, Mon Nov 22 23:04:16 2004 UTC vs.
Revision 1770 by tim, Tue Nov 23 17:53:43 2004 UTC

# Line 39 | Line 39 | ForceFieldFactory::getInstance()->registerForceField("
39   //register createDUFF to ForceFieldFactory
40   ForceFieldFactory::getInstance()->registerForceField("DUFF", createDUFF);
41  
42 + DUFF::DUFF(){
43  
44 +    //the order of adding section parsers are important
45 +    //DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser Since
46 +    //These two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create
47 +    //AtomType and DirectionalAtomTypesSectionParser will creat DirectionalAtomType which is a subclass
48 +    //of AtomType, therefore it should come first). Other AtomTypes Section Parser will not create the
49 +    //"real" AtomType, they only add and set some attribute of the AtomType. Thus their order are not
50 +    //important. AtomTypesSectionParser should be added before other atom type section parsers.
51 +    //Make sure they are added after DirectionalAtomTypesSectionParser and AtomTypesSectionParser.
52 +    //The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are
53 +    //not important.
54 +    spMan_.push_back(new DirectionalAtomTypesSectionParser());
55 +    spMan_.push_back(new AtomTypesSectionParser());
56 +    spMan_.push_back(new LennardJonesAtomTypesSectionParser());
57 +    spMan_.push_back(new ElectrostaticAtomTypesSectionParser());
58 +    spMan_.push_back(new EAMAtomTypesSectionParser());
59 +    spMan_.push_back(new StickyAtomTypesSectionParser());
60 +    spMan_.push_back(new BondTypesSectionParser());
61 +    spMan_.push_back(new BendTypesSectionParser());
62 +    spMan_.push_back(new TorsionTypesSectionParser());
63 +    
64 + }
65 +
66 + void DUFF::parse(const std::string& filename) {
67 +    ifstrstream* ffStream;
68 +    ffStream = openForceFiledFile(filename);
69 +
70 +    spMan_.parse(*ffStream, *this);
71 +
72 +    typename ForceField::AtomTypeContainer::MapTypeIterator i;
73 +    AtomType* at;
74 +
75 +    for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
76 +        at->makeFortranAtomType();
77 +    }
78 +
79 +    for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
80 +        at->complete();
81 +    }
82 +    
83 + }
84 +
85 + /*
86   ParseState DUFF::getSection(const std::string& section) {
87      ParseState result;
88      
# Line 642 | Line 685 | void DUFF::parseTorsionType(const std::string& line, i
685          addTorsionType(at1, at2, at3, at4, torsionType);
686      }
687   }
688 <
688 > */
689   } //end namespace oopse

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