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mmeineke |
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#include <cstdlib> |
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#include <cstring> |
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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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#include "fortranWrappers.hpp" |
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SimInfo* currentInfo; |
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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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usePBC = 0; |
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useLJ = 0; |
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useSticky = 0; |
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useDipole = 0; |
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useReactionField = 0; |
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useGB = 0; |
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useEAM = 0; |
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wrapMeSimInfo( this ); |
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} |
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void SimInfo::refreshSim(){ |
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simtype fInfo; |
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int isError; |
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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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fInfo.rlist = rList; |
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fInfo.rcut = rCut; |
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gezelter |
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fInfo.rrf = ecr; |
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fInfo.rt = ecr - est; |
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mmeineke |
377 |
fInfo.dielect = dielectric; |
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fInfo.SIM_uses_PBC = usePBC; |
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fInfo.SIM_uses_LJ = useLJ; |
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gezelter |
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//fInfo.SIM_uses_sticky = useSticky; |
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fInfo.SIM_uses_sticky = 0; |
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fInfo.SIM_uses_dipoles = useDipole; |
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mmeineke |
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//fInfo.SIM_uses_dipoles = 0; |
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gezelter |
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fInfo.SIM_uses_RF = useReactionField; |
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mmeineke |
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fInfo.SIM_uses_GB = useGB; |
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fInfo.SIM_uses_EAM = useEAM; |
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isError = 0; |
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fInfo; |
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n_atoms; |
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identArray; |
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n_exclude; |
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excludes; |
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nGlobalExcludes; |
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globalExcludes; |
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isError; |
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setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError ); |
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if( isError ){ |
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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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#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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