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#include <cstring> |
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#include <cmath> |
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#include <iostream> |
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using namespace std; |
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#include "SimInfo.hpp" |
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#define __C |
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#include "mpiSimulation.hpp" |
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#endif |
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inline double roundMe( double x ){ |
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return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 ); |
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} |
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SimInfo* currentInfo; |
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SimInfo::SimInfo(){ |
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} |
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void SimInfo::getBox(double theBox[9]) { |
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void SimInfo::getBoxM (double theBox[9]) { |
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int i; |
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for(i=0; i<9; i++) theBox[i] = Hmat[i]; |
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// wrap the scaled coordinates |
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for(i=0; i<3; i++) |
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scaled[i] -= round(scaled[i]); |
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scaled[i] -= roundMe(scaled[i]); |
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// calc the wrapped real coordinates from the wrapped scaled coordinates |
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for(i=0; i<3; i++) |
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thePos[i] = |
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scaled[0]*Hmat[i] + scaled[1]*Hmat[i+3] + scaled[3]*Hmat[i+6]; |
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scaled[0]*Hmat[i] + scaled[1]*Hmat[i+3] + scaled[2]*Hmat[i+6]; |
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} |
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else{ |
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// calc the scaled coordinates. |
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// wrap the scaled coordinates |
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for(i=0; i<3; i++) |
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scaled[i] -= round(scaled[i]); |
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scaled[i] -= roundMe(scaled[i]); |
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// calc the wrapped real coordinates from the wrapped scaled coordinates |
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fInfo.rt = 0.0; |
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fInfo.dielect = 0.0; |
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fInfo.box[0] = box_x; |
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fInfo.box[1] = box_y; |
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fInfo.box[2] = box_z; |
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fInfo.rlist = rList; |
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fInfo.rcut = rCut; |
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