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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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template<typename T> void NPTf<T>::getVelScaleA(double sc[3], double vel[3]) { |
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info->matVecMul3( vScale, vel, sc ); |
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matVecMul3( vScale, vel, sc ); |
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} |
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template<typename T> void NPTf<T>::getVelScaleB(double sc[3], int index ){ |
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for (j = 0; j < 3; j++) |
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myVel[j] = oldVel[3*index + j]; |
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info->matVecMul3( vScale, myVel, sc ); |
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matVecMul3( vScale, myVel, sc ); |
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} |
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template<typename T> void NPTf<T>::getPosScale(double pos[3], double COM[3], |
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for(j=0; j<3; j++) |
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rj[j] = ( oldPos[index*3+j] + pos[j]) / 2.0 - COM[j]; |
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info->matVecMul3( eta, rj, sc ); |
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matVecMul3( eta, rj, sc ); |
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} |
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template<typename T> void NPTf<T>::scaleSimBox( void ){ |
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simError(); |
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} else { |
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info->getBoxM(hm); |
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info->matMul3(hm, scaleMat, hmnew); |
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matMul3(hm, scaleMat, hmnew); |
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info->setBoxM(hmnew); |
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} |
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} |
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thermostat_potential = fkBT* integralOfChidt / eConvert; |
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info->transposeMat3(eta, a); |
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info->matMul3(a, eta, b); |
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trEta = info->matTrace3(b); |
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transposeMat3(eta, a); |
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matMul3(a, eta, b); |
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trEta = matTrace3(b); |
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barostat_kinetic = NkBT * tb2 * trEta / |
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(2.0 * eConvert); |
