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" |
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 |
|
//parsers. Make sure they are added after DirectionalAtomTypesSectionParser |
79 |
|
//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()); |
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 |