64 |
|
//set default force field filename |
65 |
|
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 |
79 |
|
//of BondTypesSectionParser, BendTypesSectionParser and |
80 |
|
//TorsionTypesSectionParser are not important. |
81 |
|
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
82 |
< |
spMan_.push_back(new ShapeAtomTypesSectionParser()); |
83 |
< |
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
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(forceFieldOptions_)); |
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()); |
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 |
|
} |
94 |
|
|
122 |
|
} |
123 |
|
|
124 |
|
|
125 |
< |
// double SHAPES_FF::getRcutFromAtomType(AtomType* at){ |
125 |
> |
// RealType SHAPES_FF::getRcutFromAtomType(AtomType* at){ |
126 |
|
// } |
127 |
|
} //end namespace oopse |
128 |
|
|