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#include <cstdlib> |
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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 "fortranWrappers.hpp" |
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#ifdef IS_MPI |
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#include "mpiSimulation.hpp" |
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#endif |
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|
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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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|
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|
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SimInfo* currentInfo; |
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SimInfo::SimInfo(){ |
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setTemp = 0; |
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thermalTime = 0.0; |
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rCut = 0.0; |
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ecr = 0.0; |
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est = 0.0; |
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|
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usePBC = 0; |
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useLJ = 0; |
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} |
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void SimInfo::setBox(double newBox[3]) { |
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double smallestBox, maxCutoff; |
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int status; |
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box_x = newBox[0]; |
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box_y = newBox[1]; |
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box_z = newBox[2]; |
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setFortranBoxSize(newBox); |
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|
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int i, j; |
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double tempMat[3][3]; |
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|
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smallestBox = box_x; |
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if (box_y < smallestBox) smallestBox = box_y; |
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if (box_z < smallestBox) smallestBox = box_z; |
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for(i=0; i<3; i++) |
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for (j=0; j<3; j++) tempMat[i][j] = 0.0;; |
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|
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maxCutoff = smallestBox / 2.0; |
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tempMat[0][0] = newBox[0]; |
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tempMat[1][1] = newBox[1]; |
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tempMat[2][2] = newBox[2]; |
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|
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setBoxM( tempMat ); |
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|
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} |
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|
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void SimInfo::setBoxM( double theBox[3][3] ){ |
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|
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int i, j, status; |
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double smallestBoxL, maxCutoff; |
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double FortranHmat[9]; // to preserve compatibility with Fortran the |
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// ordering in the array is as follows: |
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// [ 0 3 6 ] |
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// [ 1 4 7 ] |
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// [ 2 5 8 ] |
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double FortranHmatInv[9]; // the inverted Hmat (for Fortran); |
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|
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|
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for(i=0; i < 3; i++) |
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for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j]; |
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|
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// cerr |
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// << "setting Hmat ->\n" |
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// << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n" |
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// << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n" |
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// << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n"; |
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|
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calcBoxL(); |
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calcHmatInv(); |
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|
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for(i=0; i < 3; i++) { |
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for (j=0; j < 3; j++) { |
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FortranHmat[3*j + i] = Hmat[i][j]; |
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FortranHmatInv[3*j + i] = HmatInv[i][j]; |
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} |
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} |
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|
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setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
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|
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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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|
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maxCutoff = smallestBoxL / 2.0; |
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|
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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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refreshSim(); |
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} |
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|
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if (rCut > maxCutoff) { |
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if( ecr > maxCutoff ){ |
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|
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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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"New Box size is forcing electrostatic cutoff radius " |
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"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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|
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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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ecr = maxCutoff; |
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est = 0.05 * ecr; |
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|
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refreshSim(); |
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} |
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|
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} |
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|
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|
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void SimInfo::getBoxM (double theBox[3][3]) { |
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|
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int i, j; |
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for(i=0; i<3; i++) |
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for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]; |
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} |
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|
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|
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void SimInfo::scaleBox(double scale) { |
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double theBox[3][3]; |
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int i, j; |
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|
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// cerr << "Scaling box by " << scale << "\n"; |
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|
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for(i=0; i<3; i++) |
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for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale; |
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|
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setBoxM(theBox); |
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|
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} |
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|
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void SimInfo::calcHmatInv( void ) { |
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|
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int i,j; |
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double smallDiag; |
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double tol; |
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double sanity[3][3]; |
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|
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invertMat3( Hmat, HmatInv ); |
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|
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// Check the inverse to make sure it is sane: |
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|
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matMul3( Hmat, HmatInv, sanity ); |
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|
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// check to see if Hmat is orthorhombic |
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|
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smallDiag = Hmat[0][0]; |
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if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1]; |
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if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2]; |
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tol = smallDiag * 1E-6; |
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|
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orthoRhombic = 1; |
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|
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for (i = 0; i < 3; i++ ) { |
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for (j = 0 ; j < 3; j++) { |
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if (i != j) { |
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if (orthoRhombic) { |
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if (Hmat[i][j] >= tol) orthoRhombic = 0; |
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} |
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} |
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} |
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} |
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} |
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|
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void SimInfo::getBox(double theBox[3]) { |
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theBox[0] = box_x; |
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theBox[1] = box_y; |
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theBox[2] = box_z; |
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double SimInfo::matDet3(double a[3][3]) { |
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int i, j, k; |
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double determinant; |
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|
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determinant = 0.0; |
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|
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for(i = 0; i < 3; i++) { |
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j = (i+1)%3; |
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k = (i+2)%3; |
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|
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determinant += a[0][i] * (a[1][j]*a[2][k] - a[1][k]*a[2][j]); |
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} |
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|
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return determinant; |
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} |
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|
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|
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void SimInfo::invertMat3(double a[3][3], double b[3][3]) { |
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|
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int i, j, k, l, m, n; |
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double determinant; |
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|
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determinant = matDet3( a ); |
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|
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if (determinant == 0.0) { |
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sprintf( painCave.errMsg, |
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"Can't invert a matrix with a zero determinant!\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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for (i=0; i < 3; i++) { |
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j = (i+1)%3; |
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k = (i+2)%3; |
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for(l = 0; l < 3; l++) { |
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m = (l+1)%3; |
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n = (l+2)%3; |
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|
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b[l][i] = (a[j][m]*a[k][n] - a[j][n]*a[k][m]) / determinant; |
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} |
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} |
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} |
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|
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void SimInfo::matMul3(double a[3][3], double b[3][3], double c[3][3]) { |
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double r00, r01, r02, r10, r11, r12, r20, r21, r22; |
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|
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r00 = a[0][0]*b[0][0] + a[0][1]*b[1][0] + a[0][2]*b[2][0]; |
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r01 = a[0][0]*b[0][1] + a[0][1]*b[1][1] + a[0][2]*b[2][1]; |
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r02 = a[0][0]*b[0][2] + a[0][1]*b[1][2] + a[0][2]*b[2][2]; |
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|
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r10 = a[1][0]*b[0][0] + a[1][1]*b[1][0] + a[1][2]*b[2][0]; |
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r11 = a[1][0]*b[0][1] + a[1][1]*b[1][1] + a[1][2]*b[2][1]; |
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r12 = a[1][0]*b[0][2] + a[1][1]*b[1][2] + a[1][2]*b[2][2]; |
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|
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r20 = a[2][0]*b[0][0] + a[2][1]*b[1][0] + a[2][2]*b[2][0]; |
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r21 = a[2][0]*b[0][1] + a[2][1]*b[1][1] + a[2][2]*b[2][1]; |
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r22 = a[2][0]*b[0][2] + a[2][1]*b[1][2] + a[2][2]*b[2][2]; |
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|
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c[0][0] = r00; c[0][1] = r01; c[0][2] = r02; |
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c[1][0] = r10; c[1][1] = r11; c[1][2] = r12; |
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c[2][0] = r20; c[2][1] = r21; c[2][2] = r22; |
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} |
260 |
> |
|
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void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) { |
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double a0, a1, a2; |
263 |
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|
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a0 = inVec[0]; a1 = inVec[1]; a2 = inVec[2]; |
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|
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outVec[0] = m[0][0]*a0 + m[0][1]*a1 + m[0][2]*a2; |
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outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2; |
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outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2; |
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} |
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|
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void SimInfo::transposeMat3(double in[3][3], double out[3][3]) { |
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double temp[3][3]; |
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int i, j; |
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|
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> |
for (i = 0; i < 3; i++) { |
276 |
> |
for (j = 0; j < 3; j++) { |
277 |
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temp[j][i] = in[i][j]; |
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} |
279 |
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} |
280 |
> |
for (i = 0; i < 3; i++) { |
281 |
> |
for (j = 0; j < 3; j++) { |
282 |
> |
out[i][j] = temp[i][j]; |
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} |
284 |
> |
} |
285 |
> |
} |
286 |
> |
|
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> |
void SimInfo::printMat3(double A[3][3] ){ |
288 |
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|
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> |
std::cerr |
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<< "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n" |
291 |
> |
<< "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n" |
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> |
<< "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n"; |
293 |
> |
} |
294 |
> |
|
295 |
> |
void SimInfo::printMat9(double A[9] ){ |
296 |
> |
|
297 |
> |
std::cerr |
298 |
> |
<< "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n" |
299 |
> |
<< "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n" |
300 |
> |
<< "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n"; |
301 |
> |
} |
302 |
> |
|
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> |
void SimInfo::calcBoxL( void ){ |
304 |
> |
|
305 |
> |
double dx, dy, dz, dsq; |
306 |
> |
int i; |
307 |
> |
|
308 |
> |
// boxVol = Determinant of Hmat |
309 |
> |
|
310 |
> |
boxVol = matDet3( Hmat ); |
311 |
> |
|
312 |
> |
// boxLx |
313 |
> |
|
314 |
> |
dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0]; |
315 |
> |
dsq = dx*dx + dy*dy + dz*dz; |
316 |
> |
boxLx = sqrt( dsq ); |
317 |
> |
|
318 |
> |
// boxLy |
319 |
> |
|
320 |
> |
dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1]; |
321 |
> |
dsq = dx*dx + dy*dy + dz*dz; |
322 |
> |
boxLy = sqrt( dsq ); |
323 |
> |
|
324 |
> |
// boxLz |
325 |
> |
|
326 |
> |
dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2]; |
327 |
> |
dsq = dx*dx + dy*dy + dz*dz; |
328 |
> |
boxLz = sqrt( dsq ); |
329 |
> |
|
330 |
> |
} |
331 |
> |
|
332 |
> |
|
333 |
> |
void SimInfo::wrapVector( double thePos[3] ){ |
334 |
> |
|
335 |
> |
int i, j, k; |
336 |
> |
double scaled[3]; |
337 |
> |
|
338 |
> |
if( !orthoRhombic ){ |
339 |
> |
// calc the scaled coordinates. |
340 |
> |
|
341 |
> |
|
342 |
> |
matVecMul3(HmatInv, thePos, scaled); |
343 |
> |
|
344 |
> |
for(i=0; i<3; i++) |
345 |
> |
scaled[i] -= roundMe(scaled[i]); |
346 |
> |
|
347 |
> |
// calc the wrapped real coordinates from the wrapped scaled coordinates |
348 |
> |
|
349 |
> |
matVecMul3(Hmat, scaled, thePos); |
350 |
> |
|
351 |
> |
} |
352 |
> |
else{ |
353 |
> |
// calc the scaled coordinates. |
354 |
> |
|
355 |
> |
for(i=0; i<3; i++) |
356 |
> |
scaled[i] = thePos[i]*HmatInv[i][i]; |
357 |
> |
|
358 |
> |
// wrap the scaled coordinates |
359 |
> |
|
360 |
> |
for(i=0; i<3; i++) |
361 |
> |
scaled[i] -= roundMe(scaled[i]); |
362 |
> |
|
363 |
> |
// calc the wrapped real coordinates from the wrapped scaled coordinates |
364 |
> |
|
365 |
> |
for(i=0; i<3; i++) |
366 |
> |
thePos[i] = scaled[i]*Hmat[i][i]; |
367 |
> |
} |
368 |
> |
|
369 |
> |
} |
370 |
> |
|
371 |
> |
|
372 |
|
int SimInfo::getNDF(){ |
373 |
|
int ndf_local, ndf; |
374 |
|
|
404 |
|
|
405 |
|
simtype fInfo; |
406 |
|
int isError; |
407 |
+ |
int n_global; |
408 |
|
int* excl; |
409 |
|
|
410 |
|
fInfo.rrf = 0.0; |
411 |
|
fInfo.rt = 0.0; |
412 |
|
fInfo.dielect = 0.0; |
413 |
|
|
137 |
– |
fInfo.box[0] = box_x; |
138 |
– |
fInfo.box[1] = box_y; |
139 |
– |
fInfo.box[2] = box_z; |
140 |
– |
|
414 |
|
fInfo.rlist = rList; |
415 |
|
fInfo.rcut = rCut; |
416 |
|
|
434 |
|
|
435 |
|
excl = Exclude::getArray(); |
436 |
|
|
437 |
+ |
#ifdef IS_MPI |
438 |
+ |
n_global = mpiSim->getTotAtoms(); |
439 |
+ |
#else |
440 |
+ |
n_global = n_atoms; |
441 |
+ |
#endif |
442 |
+ |
|
443 |
|
isError = 0; |
444 |
|
|
445 |
< |
// fInfo; |
446 |
< |
// n_atoms; |
447 |
< |
// identArray; |
169 |
< |
// n_exclude; |
170 |
< |
// excludes; |
171 |
< |
// nGlobalExcludes; |
172 |
< |
// globalExcludes; |
173 |
< |
// isError; |
445 |
> |
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
446 |
> |
&nGlobalExcludes, globalExcludes, molMembershipArray, |
447 |
> |
&isError ); |
448 |
|
|
175 |
– |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
176 |
– |
&nGlobalExcludes, globalExcludes, &isError ); |
177 |
– |
|
449 |
|
if( isError ){ |
450 |
|
|
451 |
|
sprintf( painCave.errMsg, |