| 28 |
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#include <string> |
| 29 |
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|
| 30 |
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#include "applications/dump2Xyz/Dump2XYZCmd.h" |
| 31 |
+ |
|
| 32 |
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#include "brains/SimCreator.hpp" |
| 33 |
+ |
#include "brains/SimInfo.hpp" |
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#include "io/DumpReader.hpp" |
| 35 |
+ |
#include "minimizers/MinimizerFactory.hpp" |
| 36 |
+ |
#include "minimizers/MinimizerCreator.hpp" |
| 37 |
+ |
#include "minimizers/PRCG.hpp" |
| 38 |
+ |
#include "minimizers/SDMinimizer.hpp" |
| 39 |
+ |
#include "UseTheForce/DUFF.hpp" |
| 40 |
+ |
#include "UseTheForce/EAM.hpp" |
| 41 |
+ |
#include "UseTheForce/ForceFieldCreator.hpp" |
| 42 |
+ |
#include "utils/simError.h" |
| 43 |
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#include "visitors/AtomVisitor.hpp" |
| 44 |
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#include "visitors/CompositeVisitor.hpp" |
| 45 |
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#include "visitors/RigidBodyVisitor.hpp" |
| 46 |
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#include "visitors/OtherVisitor.hpp" |
| 47 |
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#include "visitors/ZconsVisitor.hpp" |
| 38 |
– |
|
| 39 |
– |
#include "UseTheForce/DUFF.hpp" |
| 40 |
– |
#include "UseTheForce/ForceFieldCreator.hpp" |
| 41 |
– |
|
| 48 |
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using namespace oopse; |
| 49 |
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|
| 50 |
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int main(int argc, char* argv[]){ |
| 51 |
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|
| 52 |
< |
static ForceFieldBuilder<DUFF>* DUFFCreator = new ForceFieldBuilder<DUFF>("DUFF"); |
| 52 |
> |
//DUFF, WATER and LJ are merged into one force field |
| 53 |
> |
ForceFieldBuilder<DUFF> DUFFCreator("DUFF"); |
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> |
ForceFieldBuilder<DUFF> WATERCreator("WATER"); |
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> |
ForceFieldBuilder<DUFF> LJCreator("LJ"); |
| 56 |
> |
//in theory, EAM can also be merged |
| 57 |
> |
ForceFieldBuilder<EAM> EAMCreator("EAM"); |
| 58 |
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|
| 59 |
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gengetopt_args_info args_info; |
| 60 |
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std::string dumpFileName; |
