43 |
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#include "UseTheForce/DUFF.hpp" |
44 |
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#include "UseTheForce/DarkSide/lj_interface.h" |
45 |
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#include "UseTheForce/DarkSide/sticky_interface.h" |
46 |
+ |
#include "UseTheForce/DarkSide/gb_interface.h" |
47 |
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#include "UseTheForce/ForceFieldFactory.hpp" |
48 |
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#include "io/DirectionalAtomTypesSectionParser.hpp" |
49 |
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#include "io/AtomTypesSectionParser.hpp" |
52 |
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#include "io/MultipoleAtomTypesSectionParser.hpp" |
53 |
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#include "io/StickyAtomTypesSectionParser.hpp" |
54 |
|
#include "io/StickyPowerAtomTypesSectionParser.hpp" |
55 |
+ |
#include "io/GayBerneAtomTypesSectionParser.hpp" |
56 |
|
#include "io/BondTypesSectionParser.hpp" |
57 |
|
#include "io/BendTypesSectionParser.hpp" |
58 |
|
#include "io/TorsionTypesSectionParser.hpp" |
59 |
+ |
#include "io/OptionSectionParser.hpp" |
60 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
61 |
|
|
62 |
|
namespace oopse { |
78 |
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//parsers. Make sure they are added after DirectionalAtomTypesSectionParser |
79 |
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//and AtomTypesSectionParser. The order of BondTypesSectionParser, |
80 |
|
//BendTypesSectionParser and TorsionTypesSectionParser are not important. |
81 |
+ |
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
82 |
|
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
83 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
84 |
< |
spMan_.push_back(new LennardJonesAtomTypesSectionParser()); |
84 |
> |
spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_)); |
85 |
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spMan_.push_back(new ChargeAtomTypesSectionParser()); |
86 |
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spMan_.push_back(new MultipoleAtomTypesSectionParser()); |
87 |
|
spMan_.push_back(new StickyAtomTypesSectionParser()); |
88 |
|
spMan_.push_back(new StickyPowerAtomTypesSectionParser()); |
89 |
+ |
spMan_.push_back(new GayBerneAtomTypesSectionParser()); |
90 |
|
spMan_.push_back(new BondTypesSectionParser()); |
91 |
|
spMan_.push_back(new BendTypesSectionParser()); |
92 |
|
spMan_.push_back(new TorsionTypesSectionParser()); |
112 |
|
at->complete(); |
113 |
|
} |
114 |
|
|
115 |
+ |
int isError = 0; |
116 |
+ |
|
117 |
|
delete ffStream; |
118 |
|
|
119 |
|
} |
121 |
|
DUFF::~DUFF(){ |
122 |
|
destroyLJTypes(); |
123 |
|
destroyStickyTypes(); |
124 |
+ |
destroyGayBerneTypes(); |
125 |
|
} |
126 |
|
} //end namespace oopse |