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#include <cmath> |
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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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// position whole step |
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< |
for( j=atomIndex; j<(atomIndex+3); j=j+3 ) { |
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rj[0] = pos[j]; |
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rj[1] = pos[j+1]; |
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rj[2] = pos[j+2]; |
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rj[0] = pos[atomIndex]; |
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rj[1] = pos[atomIndex+1]; |
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rj[2] = pos[atomIndex+2]; |
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info->wrapVector(rj); |
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< |
info->wrapVector(rj); |
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< |
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pos[j] += dt * (vel[j] + eta*rj[0]); |
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pos[j+1] += dt * (vel[j+1] + eta*rj[1]); |
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pos[j+2] += dt * (vel[j+2] + eta*rj[2]); |
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} |
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// Scale the box after all the positions have been moved: |
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info->scaleBox(exp(dt*eta)); |
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pos[atomIndex] += dt * (vel[atomIndex] + eta*rj[0]); |
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pos[atomIndex+1] += dt * (vel[atomIndex+1] + eta*rj[1]); |
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pos[atomIndex+2] += dt * (vel[atomIndex+2] + eta*rj[2]); |
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if( atoms[i]->isDirectional() ){ |
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} |
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} |
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// Scale the box after all the positions have been moved: |
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info->scaleBox(exp(dt*eta)); |
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} |
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void NPTi::moveB( void ){ |
