| 43 |
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#include "UseTheForce/DarkSide/lj_interface.h" |
| 44 |
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#include "UseTheForce/DarkSide/sticky_interface.h" |
| 45 |
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#include "UseTheForce/ForceFieldFactory.hpp" |
| 46 |
+ |
#include "io/OptionSectionParser.hpp" |
| 47 |
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#include "io/DirectionalAtomTypesSectionParser.hpp" |
| 48 |
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#include "io/AtomTypesSectionParser.hpp" |
| 49 |
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#include "io/LennardJonesAtomTypesSectionParser.hpp" |
| 64 |
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//set default force field filename |
| 65 |
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setForceFieldFileName("Shapes.frc"); |
| 66 |
|
|
| 67 |
< |
//The ordering of section parsers is important |
| 67 |
> |
//The ordering of section parsers is important... |
| 68 |
> |
//OptionSectionParser must come first to set options for other parsers |
| 69 |
|
//DirectionalAtomTypesSectionParser should be before |
| 70 |
|
//AtomTypesSectionParser since these two section parsers will actually |
| 71 |
|
//create "real" AtomTypes (AtomTypesSectionParser will create AtomType |
| 78 |
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//DirectionalAtomTypesSectionParser and AtomTypesSectionParser. The order |
| 79 |
|
//of BondTypesSectionParser, BendTypesSectionParser and |
| 80 |
|
//TorsionTypesSectionParser are not important. |
| 81 |
< |
|
| 82 |
< |
spMan_.push_back(new ShapeAtomTypesSectionParser()); |
| 83 |
< |
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
| 81 |
> |
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
| 82 |
> |
spMan_.push_back(new ShapeAtomTypesSectionParser(forceFieldOptions_)); |
| 83 |
> |
spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_)); |
| 84 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
| 85 |
< |
spMan_.push_back(new LennardJonesAtomTypesSectionParser()); |
| 86 |
< |
spMan_.push_back(new ChargeAtomTypesSectionParser()); |
| 87 |
< |
spMan_.push_back(new MultipoleAtomTypesSectionParser()); |
| 88 |
< |
spMan_.push_back(new StickyAtomTypesSectionParser()); |
| 89 |
< |
spMan_.push_back(new BondTypesSectionParser()); |
| 90 |
< |
spMan_.push_back(new BendTypesSectionParser()); |
| 91 |
< |
spMan_.push_back(new TorsionTypesSectionParser()); |
| 85 |
> |
spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_)); |
| 86 |
> |
spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_)); |
| 87 |
> |
spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_)); |
| 88 |
> |
spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_)); |
| 89 |
> |
spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_)); |
| 90 |
> |
spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_)); |
| 91 |
> |
spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_)); |
| 92 |
|
|
| 93 |
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} |
| 94 |
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|
