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#include "io/ChargeAtomTypesSectionParser.hpp" |
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#include "io/MultipoleAtomTypesSectionParser.hpp" |
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#include "io/StickyAtomTypesSectionParser.hpp" |
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+ |
#include "io/StickyPowerAtomTypesSectionParser.hpp" |
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#include "io/BondTypesSectionParser.hpp" |
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#include "io/BendTypesSectionParser.hpp" |
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#include "io/TorsionTypesSectionParser.hpp" |
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//set default force field filename |
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setForceFieldFileName("DUFF2.frc"); |
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|
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< |
//the order of adding section parsers are important |
67 |
< |
//DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser Since |
68 |
< |
//These two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create |
69 |
< |
//AtomType and DirectionalAtomTypesSectionParser will creat DirectionalAtomType which is a subclass |
70 |
< |
//of AtomType, therefore it should come first). Other AtomTypes Section Parser will not create the |
71 |
< |
//"real" AtomType, they only add and set some attribute of the AtomType. Thus their order are not |
72 |
< |
//important. AtomTypesSectionParser should be added before other atom type section parsers. |
73 |
< |
//Make sure they are added after DirectionalAtomTypesSectionParser and AtomTypesSectionParser. |
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< |
//The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are |
75 |
< |
//not important. |
66 |
> |
//The order of adding section parsers is important. |
67 |
> |
//DirectionalAtomTypesSectionParser should be added before |
68 |
> |
//AtomTypesSectionParser, and these two section parsers will actually |
69 |
> |
//create "real" AtomTypes (AtomTypesSectionParser will create AtomType and |
70 |
> |
//DirectionalAtomTypesSectionParser will create DirectionalAtomType, which |
71 |
> |
//is a subclass of AtomType and should come first). Other AtomTypes Section |
72 |
> |
//Parser will not create the "real" AtomType, they only add and set some |
73 |
> |
//attribute of the AtomType. Thus their order are not important. |
74 |
> |
//AtomTypesSectionParser should be added before other atom type section |
75 |
> |
//parsers. Make sure they are added after DirectionalAtomTypesSectionParser |
76 |
> |
//and AtomTypesSectionParser. The order of BondTypesSectionParser, |
77 |
> |
//BendTypesSectionParser and TorsionTypesSectionParser are not important. |
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spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
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spMan_.push_back(new AtomTypesSectionParser()); |
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spMan_.push_back(new LennardJonesAtomTypesSectionParser()); |
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spMan_.push_back(new ChargeAtomTypesSectionParser()); |
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spMan_.push_back(new MultipoleAtomTypesSectionParser()); |
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spMan_.push_back(new StickyAtomTypesSectionParser()); |
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spMan_.push_back(new StickyPowerAtomTypesSectionParser()); |
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spMan_.push_back(new BondTypesSectionParser()); |
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spMan_.push_back(new BendTypesSectionParser()); |
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spMan_.push_back(new TorsionTypesSectionParser()); |
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ForceField::AtomTypeContainer::MapTypeIterator i; |
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AtomType* at; |
99 |
|
|
100 |
< |
for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
100 |
> |
for (at = atomTypeCont_.beginType(i); at != NULL; |
101 |
> |
at = atomTypeCont_.nextType(i)) { |
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at->makeFortranAtomType(); |
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} |
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|
105 |
< |
for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
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> |
for (at = atomTypeCont_.beginType(i); at != NULL; |
106 |
> |
at = atomTypeCont_.nextType(i)) { |
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at->complete(); |
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} |
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