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#include <math.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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Integrator( theInfo, the_ff ) |
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{ |
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GenericData* data; |
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DoubleData * chiValue; |
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DoubleData * integralOfChidtValue; |
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chiValue = NULL; |
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integralOfChidtValue = NULL; |
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chi = 0.0; |
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have_tau_thermostat = 0; |
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have_target_temp = 0; |
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// retrieve chi and integralOfChidt from simInfo |
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data = info->getProperty(CHIVALUE_ID); |
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if(data){ |
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chiValue = dynamic_cast<DoubleData*>(data); |
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if(data != NULL ){ |
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chi = data->getDval(); |
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} |
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data = info->getProperty(INTEGRALOFCHIDT_ID); |
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if(data){ |
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integralOfChidtValue = dynamic_cast<DoubleData*>(data); |
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} |
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// chi and integralOfChidt should appear by pair |
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if(chiValue && integralOfChidtValue){ |
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chi = chiValue->getData(); |
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integralOfChidt = integralOfChidtValue->getData(); |
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if(data != NULL ){ |
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integralOfChidt = data->getDval(); |
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} |
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oldVel = new double[3*nAtoms]; |
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return conservedQuantity; |
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} |
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string NVT::getAdditionalParameters(void){ |
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string parameters; |
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const int BUFFERSIZE = 2000; // size of the read buffer |
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char buffer[BUFFERSIZE]; |
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char* NVT::getAdditionalParameters(void){ |
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sprintf(buffer,"\t%g\t%g;", chi, integralOfChidt); |
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parameters += buffer; |
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sprintf(addParamBuffer, |
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"\t%G\t%G;", |
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chi, integralOfChidt |
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); |
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return parameters; |
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return addParamBuffer; |
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} |
