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* @version 1.0 |
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*/ |
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#include <sprng.h> |
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#include "brains/MoleculeCreator.hpp" |
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#include "brains/SimCreator.hpp" |
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#include "brains/SimSnapshotManager.hpp" |
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#include "UseTheForce/ForceFieldFactory.hpp" |
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#include "utils/simError.h" |
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#include "utils/StringUtils.hpp" |
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#include "math/SeqRandNumGen.hpp" |
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#ifdef IS_MPI |
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#include "io/mpiBASS.h" |
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#include "math/randomSPRNG.hpp" |
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#include "math/ParallelRandNumGen.hpp" |
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#endif |
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namespace oopse { |
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} |
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void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) { |
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//setup seed for random number generator |
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int seedValue; |
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Globals * simParams = info->getSimParams(); |
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if (simParams->haveSeed()) { |
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seedValue = simParams->getSeed(); |
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if (seedValue < 100000000 ) { |
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sprintf(painCave.errMsg, |
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"Seed for sprng library should contain at least 9 digits\n" |
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"OOPSE will generate a seed for user\n"); |
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painCave.isFatal = 0; |
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simError(); |
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//using seed generated by system instead of invalid seed set by user |
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#ifndef IS_MPI |
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seedValue = make_sprng_seed(); |
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#else |
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if (worldRank == 0) { |
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seedValue = make_sprng_seed(); |
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} |
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MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
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#endif |
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} //end if (seedValue /1000000000 == 0) |
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} else { |
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#ifndef IS_MPI |
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seedValue = make_sprng_seed(); |
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#else |
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if (worldRank == 0) { |
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seedValue = make_sprng_seed(); |
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} |
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MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
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#endif |
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} //end of simParams->haveSeed() |
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info->setSeed(seedValue); |
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//figure out the ouput file names |
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std::string prefix; |
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if (worldRank == 0) { |
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#endif // is_mpi |
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Globals * simParams = info->getSimParams(); |
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if (simParams->haveFinalConfig()) { |
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prefix = getPrefix(simParams->getFinalConfig()); |
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} else { |
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simError(); |
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} |
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MTRand myRandom(info->getSeed(), nProcessors, worldRank); |
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int seedValue; |
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Globals * simParams = info->getSimParams(); |
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SeqRandNumGen* myRandom; //divide labor does not need Parallel random number generator |
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if (simParams->haveSeed()) { |
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seedValue = simParams->getSeed(); |
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myRandom = new SeqRandNumGen(seedValue); |
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}else { |
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myRandom = new SeqRandNumGen(); |
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} |
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a = 3.0 * nGlobalMols / info->getNGlobalAtoms(); |
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// Pick a processor at random |
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which_proc = (int) (myRandom.rand() * nProcessors); |
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which_proc = (int) (myRandom->rand() * nProcessors); |
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//get the molecule stamp first |
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int stampId = info->getMoleculeStampId(i); |
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// where a = penalty / (average atoms per molecule) |
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x = (double)(new_atoms - nTarget); |
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y = myRandom.getRandom(); |
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y = myRandom->rand(); |
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if (y < exp(- a * x)) { |
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molToProcMap[i] = which_proc; |
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} |
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} |
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delete myRandom; |
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// Spray out this nonsense to all other processors: |
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MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
