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#include "brains/Snapshot.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "integrators/DLM.hpp" |
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#include "integrators/FluctuatingChargeNVT.hpp" |
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#include "flucq/FluctuatingChargeNVT.hpp" |
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#include "utils/simError.h" |
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namespace OpenMD { |
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needReset(false), velocitizer_(NULL), needVelocityScaling(false), |
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rnemd_(NULL), useRNEMD(false), rotAlgo_(NULL), flucQ_(NULL), |
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rattle_(NULL), dumpWriter(NULL), statWriter(NULL), thermo(info), |
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currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) { |
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snap(info->getSnapshotManager()->getCurrentSnapshot()) { |
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simParams = info->getSimParams(); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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// set the status, sample, and thermal kick times |
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if (simParams->haveSampleTime()){ |
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sampleTime = simParams->getSampleTime(); |
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sampleTime = simParams->getRunTime(); |
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statusTime = sampleTime; |
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} |
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if (simParams->haveStatusTime()){ |
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statusTime = simParams->getStatusTime(); |
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} |
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if (simParams->haveThermalTime()){ |
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thermalTime = simParams->getThermalTime(); |
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} else { |
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thermalTime = simParams->getRunTime(); |
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} |
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if (!simParams->getUseInitalTime()) { |
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currentSnapshot_->setTime(0.0); |
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snap->setTime(0.0); |
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} |
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if (simParams->haveResetTime()) { |
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needReset = true; |
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resetTime = simParams->getResetTime(); |
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} |
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// Create a default ForceManager: If the subclass wants to use |
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// a different ForceManager, use setForceManager |
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forceMan_ = new ForceManager(info); |
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// check for the temperature set flag (velocity scaling) |
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needVelocityScaling = false; |
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if (simParams->haveTempSet()) { |
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needVelocityScaling = simParams->getTempSet(); |
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} |
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if (needVelocityScaling) { |
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if (simParams->haveTargetTemp()) { |
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targetScalingTemp = simParams->getTargetTemp(); |
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} |
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else { |
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sprintf(painCave.errMsg, |
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"Integrator Error: Target Temperature is not set\n"); |
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"Integrator Error: Target Temperature must be set to turn on tempSet\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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// Create a default a velocitizer: If the subclass wants to use |
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// a different velocitizer, use setVelocitizer |
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velocitizer_ = new Velocitizer(info); |
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if (simParams->haveUseRNEMD()) { |
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if (simParams->getUseRNEMD()) { |
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if (simParams->getRNEMDParameters()->haveUseRNEMD()) { |
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if (simParams->getRNEMDParameters()->getUseRNEMD()) { |
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// Create a default a RNEMD. |
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rnemd_ = new RNEMD(info); |
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useRNEMD = simParams->getUseRNEMD(); |
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if (simParams->haveRNEMD_exchangeTime()) { |
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RNEMD_exchangeTime = simParams->getRNEMD_exchangeTime(); |
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useRNEMD = simParams->getRNEMDParameters()->getUseRNEMD(); |
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if (simParams->getRNEMDParameters()->haveExchangeTime()) { |
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RNEMD_exchangeTime = simParams->getRNEMDParameters()->getExchangeTime(); |
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} |
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} |
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} |
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rotAlgo_ = new DLM(); |
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rattle_ = new Rattle(info); |
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flucQ_ = new FluctuatingChargeNVT(info); |
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flucQ_->setForceManager(forceMan_); |
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} |
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Integrator::~Integrator(){ |
