43 |
|
#include "UseTheForce/DUFF.hpp" |
44 |
|
#include "UseTheForce/DarkSide/lj_interface.h" |
45 |
|
#include "UseTheForce/DarkSide/sticky_interface.h" |
46 |
+ |
#include "UseTheForce/DarkSide/gb_interface.h" |
47 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
48 |
|
#include "io/DirectionalAtomTypesSectionParser.hpp" |
49 |
|
#include "io/AtomTypesSectionParser.hpp" |
52 |
|
#include "io/MultipoleAtomTypesSectionParser.hpp" |
53 |
|
#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" |
84 |
|
spMan_.push_back(new MultipoleAtomTypesSectionParser()); |
85 |
|
spMan_.push_back(new StickyAtomTypesSectionParser()); |
86 |
|
spMan_.push_back(new StickyPowerAtomTypesSectionParser()); |
87 |
+ |
spMan_.push_back(new GayBerneAtomTypesSectionParser()); |
88 |
|
spMan_.push_back(new BondTypesSectionParser()); |
89 |
|
spMan_.push_back(new BendTypesSectionParser()); |
90 |
|
spMan_.push_back(new TorsionTypesSectionParser()); |
110 |
|
at->complete(); |
111 |
|
} |
112 |
|
|
113 |
+ |
int isError = 0; |
114 |
+ |
completeGayBerneFF(&isError); |
115 |
+ |
|
116 |
|
delete ffStream; |
117 |
|
|
118 |
|
} |
120 |
|
DUFF::~DUFF(){ |
121 |
|
destroyLJTypes(); |
122 |
|
destroyStickyTypes(); |
123 |
+ |
destroyGayBerneTypes(); |
124 |
|
} |
125 |
|
} //end namespace oopse |