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#include <cstdlib> |
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#include <cstring> |
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|
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|
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#include "SimInfo.hpp" |
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#define __C |
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#include "fSimulation.h" |
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#include "simError.h" |
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|
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#include <fortranWrappers.hpp> |
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|
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SimInfo* currentInfo; |
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|
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SimInfo::SimInfo(){ |
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excludes = NULL; |
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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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the_integrator = NULL; |
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setTemp = 0; |
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thermalTime = 0.0; |
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|
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wrapMeSimInfo( this ); |
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} |
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|
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void SimInfo::refreshSim(){ |
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|
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simtype fInfo; |
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int isError; |
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|
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fInfo.box[0] = box_x; |
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fInfo.box[1] = box_y; |
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fInfo.box[2] = box_z; |
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|
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fInfo.rlist = rList; |
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fInfo.rcut = rCut; |
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fInfo.rlistsq = rlist * rlist; |
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fInfo.rcutsq = rCut * rCut; |
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fInfo.rcut6 = fInfo.rcutsq * fInfo.rcutsq * fInfo.rcutsq; |
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fInfo.natoms = n_atoms; |
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fInfo.usePBC = usePBC; |
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strcpy( fInfo.ensemble, ensemble ); |
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strcpy( fInfo.mixingRule, mixingRule ); |
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|
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isError = 0; |
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setFsimulation( &fInfo, &isError ); |
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|
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if( isError ){ |
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|
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sprintf( painCave.errMsg, |
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"There was an error setting the simulation information in fortran.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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#ifdef IS_MPI |
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sprintf( checkPointMsg, |
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"succesfully sent the simulation information to fortran.\n"); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
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