28 |
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#include "UseTheForce/DarkSide/charge_interface.h" |
29 |
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#include "UseTheForce/DarkSide/dipole_interface.h" |
30 |
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#include "UseTheForce/DarkSide/sticky_interface.h" |
31 |
+ |
#include "UseTheForce/ForceFieldFactory.hpp" |
32 |
+ |
#include "io/DirectionalAtomTypesSectionParser.hpp" |
33 |
+ |
#include "io/AtomTypesSectionParser.hpp" |
34 |
+ |
#include "io/LennardJonesAtomTypesSectionParser.hpp" |
35 |
+ |
#include "io/ElectrostaticAtomTypesSectionParser.hpp" |
36 |
+ |
#include "io/EAMAtomTypesSectionParser.hpp" |
37 |
+ |
#include "io/StickyAtomTypesSectionParser.hpp" |
38 |
+ |
#include "io/BondTypesSectionParser.hpp" |
39 |
+ |
#include "io/BendTypesSectionParser.hpp" |
40 |
+ |
#include "io/TorsionTypesSectionParser.hpp" |
41 |
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|
42 |
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namespace oopse { |
43 |
|
|
47 |
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} |
48 |
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|
49 |
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//register createDUFF to ForceFieldFactory |
50 |
< |
ForceFieldFactory::getInstance()->registerForceField("DUFF", createDUFF); |
50 |
> |
bool registerDUFFStatus = ForceFieldFactory::getInstance()->registerForceField("DUFF", createDUFF); |
51 |
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|
52 |
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DUFF::DUFF(){ |
53 |
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|
75 |
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|
76 |
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void DUFF::parse(const std::string& filename) { |
77 |
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ifstrstream* ffStream; |
78 |
< |
ffStream = openForceFiledFile(filename); |
78 |
> |
ffStream = openForceFieldFile(filename); |
79 |
|
|
80 |
|
spMan_.parse(*ffStream, *this); |
81 |
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|
82 |
< |
typename ForceField::AtomTypeContainer::MapTypeIterator i; |
82 |
> |
ForceField::AtomTypeContainer::MapTypeIterator i; |
83 |
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AtomType* at; |
84 |
|
|
85 |
|
for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
124 |
|
|
125 |
|
void DUFF::parse(const std::string& filename) { |
126 |
|
ifstrstream* ffStream; |
127 |
< |
ffStream = openForceFiledFile(filename); |
127 |
> |
ffStream = openForceFieldFile(filename); |
128 |
|
const int bufferSize = 65535; |
129 |
|
std::string line; |
130 |
|
char buffer[bufferSize]; |