35 |
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36 |
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namespace oopse { |
37 |
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|
38 |
< |
void SimSetup::parseFile(const std::string& mdFileName, MakeStamps *stamps, Globals *globals) { |
38 |
> |
void SimCreator::parseFile(const std::string& mdFileName, MakeStamps *stamps, Globals *globals) { |
39 |
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40 |
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#ifdef IS_MPI |
41 |
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81 |
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//create the force field |
82 |
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ForceFiled * ff = ForceFieldFactory::getInstance()->createObject( |
83 |
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globals->getForceField()); |
84 |
< |
|
84 |
> |
|
85 |
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if (ff == NULL) { |
86 |
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sprintf(painCave.errMsg, "ForceFiled Factory can not create %s force field\n", |
87 |
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globals->getForceField()); |
88 |
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painCave.isFatal = 1; |
89 |
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simError(); |
90 |
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} |
91 |
+ |
ff->parse(); |
92 |
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|
93 |
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//extract the molecule stamps |
94 |
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std::vector < std::pair<MoleculeStamp *, int> > moleculeStampPairs; |