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#include <cstdlib> |
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#include "SimInfo.hpp" |
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#define __C |
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#include "fSimulation.h" |
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extern "C"{ |
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void wrapsimmod_( void (*wrapFunction)(void (*fSub)( int*, double*, |
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double*, double*))); |
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n_constraints = 0; |
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n_oriented = 0; |
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n_dipoles = 0; |
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longRange = NULL; |
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the_integrator = NULL; |
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setTemp = 0; |
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thermalTime = 0.0; |
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box[1] = box_y; |
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box[2] = box_z; |
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setFsimulation( &n_atoms, box, &rList, &rCut ); |
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setFsimulation( &n_atoms, box, &rList, &rCut,&ensemble, |
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&mixingRule,&usePBC); |
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} |
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