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" |
57 |
|
|
58 |
|
namespace oopse { |
59 |
|
|
60 |
< |
DUFF::DUFF(){ |
60 |
> |
DUFF::DUFF(){ |
61 |
|
|
62 |
|
//set default force field filename |
63 |
|
setForceFieldFileName("DUFF2.frc"); |
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()); |
83 |
|
spMan_.push_back(new TorsionTypesSectionParser()); |
84 |
|
|
85 |
< |
} |
85 |
> |
} |
86 |
|
|
87 |
< |
void DUFF::parse(const std::string& filename) { |
87 |
> |
void DUFF::parse(const std::string& filename) { |
88 |
|
ifstrstream* ffStream; |
89 |
|
ffStream = openForceFieldFile(filename); |
90 |
|
|
94 |
|
AtomType* at; |
95 |
|
|
96 |
|
for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
97 |
< |
at->makeFortranAtomType(); |
97 |
> |
at->makeFortranAtomType(); |
98 |
|
} |
99 |
|
|
100 |
|
for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
101 |
< |
at->complete(); |
101 |
> |
at->complete(); |
102 |
|
} |
103 |
+ |
|
104 |
+ |
delete ffStream; |
105 |
|
|
106 |
< |
} |
106 |
> |
} |
107 |
|
|
108 |
+ |
DUFF::~DUFF(){ |
109 |
+ |
destroyLJTypes(); |
110 |
+ |
destroyStickyTypes(); |
111 |
+ |
} |
112 |
|
} //end namespace oopse |