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#include <cstdlib> |
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#include <cstring> |
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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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#ifdef IS_MPI |
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#include "mpiSimulation.hpp" |
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#endif |
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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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ndf = 0; |
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ndfRaw = 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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rCut = 0.0; |
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|
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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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|
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wrapMeSimInfo( this ); |
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} |
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|
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void SimInfo::setBox(double newBox[3]) { |
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double smallestBox, maxCutoff; |
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int status; |
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box_x = newBox[0]; |
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box_y = newBox[1]; |
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box_z = newBox[2]; |
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setFortranBoxSize(newBox); |
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|
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smallestBox = box_x; |
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if (box_y < smallestBox) smallestBox = box_y; |
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if (box_z < smallestBox) smallestBox = box_z; |
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|
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maxCutoff = smallestBox / 2.0; |
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|
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if (rList > maxCutoff) { |
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sprintf( painCave.errMsg, |
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"New Box size is forcing neighborlist radius down to %lf\n", |
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maxCutoff ); |
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painCave.isFatal = 0; |
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simError(); |
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|
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rList = maxCutoff; |
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|
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sprintf( painCave.errMsg, |
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"New Box size is forcing cutoff radius down to %lf\n", |
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maxCutoff - 1.0 ); |
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painCave.isFatal = 0; |
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simError(); |
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|
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rCut = rList - 1.0; |
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|
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// list radius changed so we have to refresh the simulation structure. |
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refreshSim(); |
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} |
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|
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if (rCut > maxCutoff) { |
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sprintf( painCave.errMsg, |
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"New Box size is forcing cutoff radius down to %lf\n", |
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maxCutoff ); |
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painCave.isFatal = 0; |
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simError(); |
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|
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status = 0; |
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LJ_new_rcut(&rCut, &status); |
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if (status != 0) { |
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sprintf( painCave.errMsg, |
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"Error in recomputing LJ shifts based on new rcut\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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} |
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|
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void SimInfo::getBox(double theBox[3]) { |
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theBox[0] = box_x; |
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theBox[1] = box_y; |
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theBox[2] = box_z; |
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} |
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|
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int SimInfo::getNDF(){ |
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int ndf_local, ndf; |
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|
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ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints; |
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|
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#ifdef IS_MPI |
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MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
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#else |
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ndf = ndf_local; |
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#endif |
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|
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ndf = ndf - 3; |
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|
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return ndf; |
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} |
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|
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int SimInfo::getNDFraw() { |
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int ndfRaw_local, ndfRaw; |
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|
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// Raw degrees of freedom that we have to set |
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ndfRaw_local = 3 * n_atoms + 3 * n_oriented; |
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|
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#ifdef IS_MPI |
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MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
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#else |
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ndfRaw = ndfRaw_local; |
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#endif |
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|
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return ndfRaw; |
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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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int n_global; |
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int* excl; |
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|
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fInfo.rrf = 0.0; |
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fInfo.rt = 0.0; |
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fInfo.dielect = 0.0; |
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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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|
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if( useDipole ){ |
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fInfo.rrf = ecr; |
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fInfo.rt = ecr - est; |
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if( useReactionField )fInfo.dielect = dielectric; |
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} |
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|
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fInfo.SIM_uses_PBC = usePBC; |
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//fInfo.SIM_uses_LJ = 0; |
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fInfo.SIM_uses_LJ = useLJ; |
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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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//fInfo.SIM_uses_dipoles = 0; |
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//fInfo.SIM_uses_RF = useReactionField; |
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fInfo.SIM_uses_RF = 0; |
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fInfo.SIM_uses_GB = useGB; |
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fInfo.SIM_uses_EAM = useEAM; |
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|
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excl = Exclude::getArray(); |
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|
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#ifdef IS_MPI |
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n_global = mpiSim->getTotAtoms(); |
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#else |
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n_global = n_atoms; |
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#endif |
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|
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isError = 0; |
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|
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setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
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&nGlobalExcludes, globalExcludes, molMembershipArray, |
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&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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this->ndf = this->getNDF(); |
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this->ndfRaw = this->getNDFraw(); |
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|
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} |
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