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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::setBox(double newBox[3]) { |
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double smallestBoxL, maxCutoff; |
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int status; |
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int i; |
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double tempMat[9]; |
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for(i=0; i<9; i++) Hmat[i] = 0.0;; |
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for(i=0; i<9; i++) tempMat[i] = 0.0;; |
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Hmat[0] = newBox[0]; |
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Hmat[4] = newBox[1]; |
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Hmat[8] = newBox[2]; |
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tempMat[0] = newBox[0]; |
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tempMat[4] = newBox[1]; |
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tempMat[8] = newBox[2]; |
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calcHmatI(); |
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calcBoxL(); |
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setFortranBoxSize(Hmat, HmatI, &orthoRhombic); |
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smallestBoxL = boxLx; |
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if (boxLy < smallestBoxL) smallestBoxL = boxLy; |
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if (boxLz < smallestBoxL) smallestBoxL = boxLz; |
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maxCutoff = smallestBoxL / 2.0; |
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if (rList > maxCutoff) { |
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sprintf( painCave.errMsg, |
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"New Box size is forcing neighborlist radius down to %lf\n", |
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maxCutoff ); |
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painCave.isFatal = 0; |
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simError(); |
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rList = maxCutoff; |
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sprintf( painCave.errMsg, |
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"New Box size is forcing cutoff radius down to %lf\n", |
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maxCutoff - 1.0 ); |
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painCave.isFatal = 0; |
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simError(); |
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rCut = rList - 1.0; |
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// list radius changed so we have to refresh the simulation structure. |
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refreshSim(); |
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} |
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if (rCut > maxCutoff) { |
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sprintf( painCave.errMsg, |
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"New Box size is forcing cutoff radius down to %lf\n", |
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maxCutoff ); |
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painCave.isFatal = 0; |
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simError(); |
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setBoxM( tempMat ); |
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status = 0; |
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LJ_new_rcut(&rCut, &status); |
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if (status != 0) { |
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sprintf( painCave.errMsg, |
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"Error in recomputing LJ shifts based on new rcut\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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} |
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void SimInfo::setBoxM( double theBox[9] ){ |
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double smallestBoxL, maxCutoff; |
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for(i=0; i<9; i++) Hmat[i] = theBox[i]; |
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cerr |
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<< "setting Hmat ->\n" |
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<< "[ " << Hmat[0] << ", " << Hmat[3] << ", " << Hmat[6] << " ]\n" |
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<< "[ " << Hmat[1] << ", " << Hmat[4] << ", " << Hmat[7] << " ]\n" |
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<< "[ " << Hmat[2] << ", " << Hmat[5] << ", " << Hmat[8] << " ]\n"; |
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calcHmatI(); |
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calcBoxL(); |
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setFortranBoxSize(Hmat, HmatI, &orthoRhombic); |
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smallestBoxL = boxLx; |
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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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} |
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void SimInfo::scaleBox(double scale) { |
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double theBox[9]; |
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int i; |
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cerr << "Scaling box by " << scale << "\n"; |
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for(i=0; i<9; i++) theBox[i] = Hmat[i]*scale; |
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setBoxM(theBox); |
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} |
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void SimInfo::calcHmatI( void ) { |
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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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