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#include <math.h> |
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#include "MatVec3.h" |
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#include "Atom.hpp" |
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#include "SRI.hpp" |
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#include "AbstractClasses.hpp" |
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#include "SimInfo.hpp" |
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#include "ForceFields.hpp" |
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#include "Thermo.hpp" |
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#include "ReadWrite.hpp" |
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#include "Integrator.hpp" |
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#include "simError.h" |
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#include "math/MatVec3.h" |
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#include "primitives/Atom.hpp" |
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#include "primitives/SRI.hpp" |
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#include "primitives/AbstractClasses.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "UseTheForce/ForceFields.hpp" |
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#include "brains/Thermo.hpp" |
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#include "io/ReadWrite.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "utils/simError.h" |
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#ifdef IS_MPI |
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#include "mpiSimulation.hpp" |
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#include "brains/mpiSimulation.hpp" |
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#endif |
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// Basic non-isotropic thermostating and barostating via the Melchionna |
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T( theInfo, the_ff ) |
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{ |
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GenericData* data; |
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DoubleArrayData * etaValue; |
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vector<double> etaArray; |
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DoubleVectorGenericData * etaValue; |
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int i,j; |
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for(i = 0; i < 3; i++){ |
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if( theInfo->useInitXSstate ){ |
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// retrieve eta array from simInfo if it exists |
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data = info->getProperty(ETAVALUE_ID); |
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data = info->getPropertyByName(ETAVALUE_ID); |
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if(data){ |
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etaValue = dynamic_cast<DoubleArrayData*>(data); |
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etaValue = dynamic_cast<DoubleVectorGenericData*>(data); |
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if(etaValue){ |
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etaArray = etaValue->getData(); |
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for(i = 0; i < 3; i++){ |
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for (j = 0; j < 3; j++){ |
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eta[i][j] = etaArray[3*i+j]; |
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eta[i][j] = (*etaValue)[3*i+j]; |
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oldEta[i][j] = eta[i][j]; |
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} |
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} |
