| 45 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
| 46 |
|
#include "io/OptionSectionParser.hpp" |
| 47 |
|
#include "io/DirectionalAtomTypesSectionParser.hpp" |
| 48 |
+ |
#include "io/BaseAtomTypesSectionParser.hpp" |
| 49 |
|
#include "io/AtomTypesSectionParser.hpp" |
| 50 |
|
#include "io/LennardJonesAtomTypesSectionParser.hpp" |
| 51 |
|
#include "io/ChargeAtomTypesSectionParser.hpp" |
| 82 |
|
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
| 83 |
|
spMan_.push_back(new ShapeAtomTypesSectionParser(forceFieldOptions_)); |
| 84 |
|
spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_)); |
| 85 |
+ |
spMan_.push_back(new BaseAtomTypesSectionParser()); |
| 86 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
| 87 |
|
spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_)); |
| 88 |
|
spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_)); |
| 110 |
|
AtomType* at; |
| 111 |
|
|
| 112 |
|
for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { |
| 113 |
+ |
// useBase sets the responsibilities, and these have to be done |
| 114 |
+ |
// after the atomTypes and Base types have all been scanned: |
| 115 |
+ |
|
| 116 |
+ |
std::vector<AtomType*> ayb = at->allYourBase(); |
| 117 |
+ |
if (ayb.size() > 1) { |
| 118 |
+ |
for (int j = ayb.size()-1; j > 0; j--) { |
| 119 |
+ |
|
| 120 |
+ |
ayb[j-1]->useBase(ayb[j]); |
| 121 |
+ |
|
| 122 |
+ |
} |
| 123 |
+ |
} |
| 124 |
|
at->makeFortranAtomType(); |
| 125 |
|
} |
| 126 |
|
|
| 135 |
|
} |
| 136 |
|
|
| 137 |
|
|
| 138 |
< |
// double SHAPES_FF::getRcutFromAtomType(AtomType* at){ |
| 138 |
> |
// RealType SHAPES_FF::getRcutFromAtomType(AtomType* at){ |
| 139 |
|
// } |
| 140 |
|
} //end namespace oopse |
| 141 |
|
|
