40 |
|
*/ |
41 |
|
|
42 |
|
#include "UseTheForce/EAM_FF.hpp" |
43 |
+ |
#include "UseTheForce/DarkSide/eam_interface.h" |
44 |
|
#include "UseTheForce/DarkSide/lj_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/EAMAtomTypesSectionParser.hpp" |
53 |
|
#include "io/StickyAtomTypesSectionParser.hpp" |
54 |
|
#include "io/BondTypesSectionParser.hpp" |
76 |
|
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
77 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
78 |
|
spMan_.push_back(new LennardJonesAtomTypesSectionParser()); |
79 |
< |
spMan_.push_back(new ElectrostaticAtomTypesSectionParser()); |
79 |
> |
spMan_.push_back(new ChargeAtomTypesSectionParser()); |
80 |
> |
spMan_.push_back(new MultipoleAtomTypesSectionParser()); |
81 |
|
spMan_.push_back(new EAMAtomTypesSectionParser()); |
82 |
|
spMan_.push_back(new StickyAtomTypesSectionParser()); |
83 |
|
spMan_.push_back(new BondTypesSectionParser()); |
102 |
|
for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
103 |
|
at->complete(); |
104 |
|
} |
105 |
< |
|
105 |
> |
|
106 |
> |
delete ffStream; |
107 |
|
} |
108 |
|
|
109 |
|
|
138 |
|
return rcut; |
139 |
|
} |
140 |
|
|
141 |
+ |
EAM_FF::~EAM_FF(){ |
142 |
+ |
// We need to clean up the fortran side so we don't have bad things happen if |
143 |
+ |
// we try to create a second EAM force field. |
144 |
+ |
destroyEAMTypes(); |
145 |
+ |
} |
146 |
|
} //end namespace oopse |