42 |
|
|
43 |
|
#include "UseTheForce/DUFF.hpp" |
44 |
|
#include "UseTheForce/DarkSide/lj_interface.h" |
45 |
– |
#include "UseTheForce/DarkSide/charge_interface.h" |
46 |
– |
#include "UseTheForce/DarkSide/dipole_interface.h" |
45 |
|
#include "UseTheForce/DarkSide/sticky_interface.h" |
46 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
47 |
|
#include "io/DirectionalAtomTypesSectionParser.hpp" |
48 |
|
#include "io/AtomTypesSectionParser.hpp" |
49 |
|
#include "io/LennardJonesAtomTypesSectionParser.hpp" |
50 |
< |
#include "io/ElectrostaticAtomTypesSectionParser.hpp" |
50 |
> |
#include "io/ChargeAtomTypesSectionParser.hpp" |
51 |
> |
#include "io/MultipoleAtomTypesSectionParser.hpp" |
52 |
|
#include "io/StickyAtomTypesSectionParser.hpp" |
53 |
|
#include "io/BondTypesSectionParser.hpp" |
54 |
|
#include "io/BendTypesSectionParser.hpp" |
75 |
|
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
76 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
77 |
|
spMan_.push_back(new LennardJonesAtomTypesSectionParser()); |
78 |
< |
spMan_.push_back(new ElectrostaticAtomTypesSectionParser()); |
78 |
> |
spMan_.push_back(new ChargeAtomTypesSectionParser()); |
79 |
> |
spMan_.push_back(new MultipoleAtomTypesSectionParser()); |
80 |
|
spMan_.push_back(new StickyAtomTypesSectionParser()); |
81 |
|
spMan_.push_back(new BondTypesSectionParser()); |
82 |
|
spMan_.push_back(new BendTypesSectionParser()); |
100 |
|
for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
101 |
|
at->complete(); |
102 |
|
} |
103 |
+ |
|
104 |
+ |
delete ffStream; |
105 |
|
|
106 |
|
} |
107 |
|
|
108 |
+ |
DUFF::~DUFF(){ |
109 |
+ |
destroyLJTypes(); |
110 |
+ |
destroyStickyTypes(); |
111 |
+ |
} |
112 |
|
} //end namespace oopse |