| 56 |
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#include "io/BondTypesSectionParser.hpp" |
| 57 |
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#include "io/BendTypesSectionParser.hpp" |
| 58 |
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#include "io/TorsionTypesSectionParser.hpp" |
| 59 |
+ |
#include "io/OptionSectionParser.hpp" |
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#include "UseTheForce/ForceFieldCreator.hpp" |
| 61 |
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|
| 62 |
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namespace oopse { |
| 67 |
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setForceFieldFileName("DUFF2.frc"); |
| 68 |
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|
| 69 |
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//The order of adding section parsers is important. |
| 70 |
+ |
//OptionSectionParser must come first to set options for other parsers |
| 71 |
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//DirectionalAtomTypesSectionParser should be added before |
| 72 |
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//AtomTypesSectionParser, and these two section parsers will actually |
| 73 |
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//create "real" AtomTypes (AtomTypesSectionParser will create AtomType and |
| 79 |
|
//parsers. Make sure they are added after DirectionalAtomTypesSectionParser |
| 80 |
|
//and AtomTypesSectionParser. The order of BondTypesSectionParser, |
| 81 |
|
//BendTypesSectionParser and TorsionTypesSectionParser are not important. |
| 82 |
< |
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
| 82 |
> |
spMan_.push_back(new OptionSectionParser(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 StickyPowerAtomTypesSectionParser()); |
| 90 |
< |
spMan_.push_back(new GayBerneAtomTypesSectionParser()); |
| 91 |
< |
spMan_.push_back(new BondTypesSectionParser()); |
| 92 |
< |
spMan_.push_back(new BendTypesSectionParser()); |
| 93 |
< |
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 StickyPowerAtomTypesSectionParser(forceFieldOptions_)); |
| 90 |
> |
spMan_.push_back(new GayBerneAtomTypesSectionParser(forceFieldOptions_)); |
| 91 |
> |
spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_)); |
| 92 |
> |
spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_)); |
| 93 |
> |
spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_)); |
| 94 |
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|
| 95 |
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} |
| 96 |
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|
