28 |
|
#include <string> |
29 |
|
|
30 |
|
#include "applications/dump2Xyz/Dump2XYZCmd.h" |
31 |
+ |
|
32 |
|
#include "brains/SimCreator.hpp" |
33 |
+ |
#include "brains/SimInfo.hpp" |
34 |
|
#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 |
|
#include "visitors/AtomVisitor.hpp" |
44 |
|
#include "visitors/CompositeVisitor.hpp" |
45 |
|
#include "visitors/RigidBodyVisitor.hpp" |
46 |
|
#include "visitors/OtherVisitor.hpp" |
47 |
|
#include "visitors/ZconsVisitor.hpp" |
38 |
– |
|
39 |
– |
#include "UseTheForce/DUFF.hpp" |
40 |
– |
#include "UseTheForce/ForceFieldCreator.hpp" |
41 |
– |
|
48 |
|
using namespace oopse; |
49 |
|
|
50 |
|
int main(int argc, char* argv[]){ |
51 |
|
|
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"); |
54 |
> |
ForceFieldBuilder<DUFF> WATERCreator("WATER"); |
55 |
> |
ForceFieldBuilder<DUFF> LJCreator("LJ"); |
56 |
> |
//in theory, EAM can also be merged |
57 |
> |
ForceFieldBuilder<EAM> EAMCreator("EAM"); |
58 |
|
|
59 |
|
gengetopt_args_info args_info; |
60 |
|
std::string dumpFileName; |