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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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|
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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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|
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SimInfo::SimInfo(){ |
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the_integrator = NULL; |
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setTemp = 0; |
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thermalTime = 0.0; |
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currentTime = 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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oldEcr = 0.0; |
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oldRcut = 0.0; |
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|
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haveOrigRcut = 0; |
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haveOrigEcr = 0; |
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boxIsInit = 0; |
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|
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|
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|
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usePBC = 0; |
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useLJ = 0; |
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useSticky = 0; |
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wrapMeSimInfo( this ); |
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} |
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|
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SimInfo::~SimInfo(){ |
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|
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map<string, GenericData*>::iterator i; |
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|
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for(i = properties.begin(); i != properties.end(); i++) |
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delete (*i).second; |
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|
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|
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} |
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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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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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setBoxM( tempMat ); |
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|
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rList = maxCutoff; |
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} |
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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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maxCutoff - 1.0 ); |
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painCave.isFatal = 0; |
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simError(); |
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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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rCut = rList - 1.0; |
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|
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if( !boxIsInit ) boxIsInit = 1; |
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|
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// list radius changed so we have to refresh the simulation structure. |
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refreshSim(); |
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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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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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if (rCut > maxCutoff) { |
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setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
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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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double SimInfo::matDet3(double a[3][3]) { |
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int i, j, k; |
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double determinant; |
175 |
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|
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determinant = 0.0; |
177 |
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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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} |
187 |
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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; |
191 |
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double determinant; |
192 |
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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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"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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"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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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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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::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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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; |
216 |
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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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|
} |
233 |
< |
|
233 |
> |
|
234 |
> |
void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) { |
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> |
double a0, a1, a2; |
236 |
> |
|
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a0 = inVec[0]; a1 = inVec[1]; a2 = inVec[2]; |
238 |
> |
|
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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; |
242 |
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} |
243 |
> |
|
244 |
> |
void SimInfo::transposeMat3(double in[3][3], double out[3][3]) { |
245 |
> |
double temp[3][3]; |
246 |
> |
int i, j; |
247 |
> |
|
248 |
> |
for (i = 0; i < 3; i++) { |
249 |
> |
for (j = 0; j < 3; j++) { |
250 |
> |
temp[j][i] = in[i][j]; |
251 |
> |
} |
252 |
> |
} |
253 |
> |
for (i = 0; i < 3; i++) { |
254 |
> |
for (j = 0; j < 3; j++) { |
255 |
> |
out[i][j] = temp[i][j]; |
256 |
> |
} |
257 |
> |
} |
258 |
> |
} |
259 |
> |
|
260 |
> |
void SimInfo::printMat3(double A[3][3] ){ |
261 |
> |
|
262 |
> |
std::cerr |
263 |
> |
<< "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n" |
264 |
> |
<< "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n" |
265 |
> |
<< "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n"; |
266 |
> |
} |
267 |
> |
|
268 |
> |
void SimInfo::printMat9(double A[9] ){ |
269 |
> |
|
270 |
> |
std::cerr |
271 |
> |
<< "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n" |
272 |
> |
<< "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n" |
273 |
> |
<< "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n"; |
274 |
> |
} |
275 |
> |
|
276 |
> |
void SimInfo::calcBoxL( void ){ |
277 |
> |
|
278 |
> |
double dx, dy, dz, dsq; |
279 |
> |
int i; |
280 |
> |
|
281 |
> |
// boxVol = Determinant of Hmat |
282 |
> |
|
283 |
> |
boxVol = matDet3( Hmat ); |
284 |
> |
|
285 |
> |
// boxLx |
286 |
> |
|
287 |
> |
dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0]; |
288 |
> |
dsq = dx*dx + dy*dy + dz*dz; |
289 |
> |
boxL[0] = sqrt( dsq ); |
290 |
> |
maxCutoff = 0.5 * boxL[0]; |
291 |
> |
|
292 |
> |
// boxLy |
293 |
> |
|
294 |
> |
dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1]; |
295 |
> |
dsq = dx*dx + dy*dy + dz*dz; |
296 |
> |
boxL[1] = sqrt( dsq ); |
297 |
> |
if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1]; |
298 |
> |
|
299 |
> |
// boxLz |
300 |
> |
|
301 |
> |
dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2]; |
302 |
> |
dsq = dx*dx + dy*dy + dz*dz; |
303 |
> |
boxL[2] = sqrt( dsq ); |
304 |
> |
if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; |
305 |
> |
|
306 |
> |
checkCutOffs(); |
307 |
> |
|
308 |
> |
} |
309 |
> |
|
310 |
> |
|
311 |
> |
void SimInfo::wrapVector( double thePos[3] ){ |
312 |
> |
|
313 |
> |
int i, j, k; |
314 |
> |
double scaled[3]; |
315 |
> |
|
316 |
> |
if( !orthoRhombic ){ |
317 |
> |
// calc the scaled coordinates. |
318 |
> |
|
319 |
> |
|
320 |
> |
matVecMul3(HmatInv, thePos, scaled); |
321 |
> |
|
322 |
> |
for(i=0; i<3; i++) |
323 |
> |
scaled[i] -= roundMe(scaled[i]); |
324 |
> |
|
325 |
> |
// calc the wrapped real coordinates from the wrapped scaled coordinates |
326 |
> |
|
327 |
> |
matVecMul3(Hmat, scaled, thePos); |
328 |
> |
|
329 |
> |
} |
330 |
> |
else{ |
331 |
> |
// calc the scaled coordinates. |
332 |
> |
|
333 |
> |
for(i=0; i<3; i++) |
334 |
> |
scaled[i] = thePos[i]*HmatInv[i][i]; |
335 |
> |
|
336 |
> |
// wrap the scaled coordinates |
337 |
> |
|
338 |
> |
for(i=0; i<3; i++) |
339 |
> |
scaled[i] -= roundMe(scaled[i]); |
340 |
> |
|
341 |
> |
// calc the wrapped real coordinates from the wrapped scaled coordinates |
342 |
> |
|
343 |
> |
for(i=0; i<3; i++) |
344 |
> |
thePos[i] = scaled[i]*Hmat[i][i]; |
345 |
> |
} |
346 |
> |
|
347 |
> |
} |
348 |
> |
|
349 |
> |
|
350 |
|
int SimInfo::getNDF(){ |
351 |
|
int ndf_local, ndf; |
352 |
|
|
382 |
|
|
383 |
|
simtype fInfo; |
384 |
|
int isError; |
385 |
+ |
int n_global; |
386 |
|
int* excl; |
387 |
< |
|
133 |
< |
fInfo.rrf = 0.0; |
134 |
< |
fInfo.rt = 0.0; |
387 |
> |
|
388 |
|
fInfo.dielect = 0.0; |
389 |
|
|
137 |
– |
fInfo.box[0] = box_x; |
138 |
– |
fInfo.box[1] = box_y; |
139 |
– |
fInfo.box[2] = box_z; |
140 |
– |
|
141 |
– |
fInfo.rlist = rList; |
142 |
– |
fInfo.rcut = rCut; |
143 |
– |
|
390 |
|
if( useDipole ){ |
145 |
– |
fInfo.rrf = ecr; |
146 |
– |
fInfo.rt = ecr - est; |
391 |
|
if( useReactionField )fInfo.dielect = dielectric; |
392 |
|
} |
393 |
|
|
396 |
|
fInfo.SIM_uses_LJ = useLJ; |
397 |
|
fInfo.SIM_uses_sticky = useSticky; |
398 |
|
//fInfo.SIM_uses_sticky = 0; |
399 |
< |
//fInfo.SIM_uses_dipoles = useDipole; |
400 |
< |
fInfo.SIM_uses_dipoles = 0; |
399 |
> |
fInfo.SIM_uses_dipoles = useDipole; |
400 |
> |
//fInfo.SIM_uses_dipoles = 0; |
401 |
|
//fInfo.SIM_uses_RF = useReactionField; |
402 |
|
fInfo.SIM_uses_RF = 0; |
403 |
|
fInfo.SIM_uses_GB = useGB; |
405 |
|
|
406 |
|
excl = Exclude::getArray(); |
407 |
|
|
408 |
+ |
#ifdef IS_MPI |
409 |
+ |
n_global = mpiSim->getTotAtoms(); |
410 |
+ |
#else |
411 |
+ |
n_global = n_atoms; |
412 |
+ |
#endif |
413 |
+ |
|
414 |
|
isError = 0; |
415 |
|
|
416 |
< |
// fInfo; |
417 |
< |
// n_atoms; |
418 |
< |
// identArray; |
169 |
< |
// n_exclude; |
170 |
< |
// excludes; |
171 |
< |
// nGlobalExcludes; |
172 |
< |
// globalExcludes; |
173 |
< |
// isError; |
416 |
> |
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
417 |
> |
&nGlobalExcludes, globalExcludes, molMembershipArray, |
418 |
> |
&isError ); |
419 |
|
|
175 |
– |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
176 |
– |
&nGlobalExcludes, globalExcludes, &isError ); |
177 |
– |
|
420 |
|
if( isError ){ |
421 |
|
|
422 |
|
sprintf( painCave.errMsg, |
436 |
|
|
437 |
|
} |
438 |
|
|
439 |
+ |
|
440 |
+ |
void SimInfo::setRcut( double theRcut ){ |
441 |
+ |
|
442 |
+ |
if( !haveOrigRcut ){ |
443 |
+ |
haveOrigRcut = 1; |
444 |
+ |
origRcut = theRcut; |
445 |
+ |
} |
446 |
+ |
|
447 |
+ |
rCut = theRcut; |
448 |
+ |
checkCutOffs(); |
449 |
+ |
} |
450 |
+ |
|
451 |
+ |
void SimInfo::setEcr( double theEcr ){ |
452 |
+ |
|
453 |
+ |
if( !haveOrigEcr ){ |
454 |
+ |
haveOrigEcr = 1; |
455 |
+ |
origEcr = theEcr; |
456 |
+ |
} |
457 |
+ |
|
458 |
+ |
ecr = theEcr; |
459 |
+ |
checkCutOffs(); |
460 |
+ |
} |
461 |
+ |
|
462 |
+ |
void SimInfo::setEcr( double theEcr, double theEst ){ |
463 |
+ |
|
464 |
+ |
est = theEst; |
465 |
+ |
setEcr( theEcr ); |
466 |
+ |
} |
467 |
+ |
|
468 |
+ |
|
469 |
+ |
void SimInfo::checkCutOffs( void ){ |
470 |
+ |
|
471 |
+ |
int cutChanged = 0; |
472 |
+ |
|
473 |
+ |
|
474 |
+ |
|
475 |
+ |
if( boxIsInit ){ |
476 |
+ |
|
477 |
+ |
//we need to check cutOffs against the box |
478 |
+ |
|
479 |
+ |
if(( maxCutoff > rCut )&&(usePBC)){ |
480 |
+ |
if( rCut < origRcut ){ |
481 |
+ |
rCut = origRcut; |
482 |
+ |
if (rCut > maxCutoff) rCut = maxCutoff; |
483 |
+ |
|
484 |
+ |
sprintf( painCave.errMsg, |
485 |
+ |
"New Box size is setting the long range cutoff radius " |
486 |
+ |
"to %lf\n", |
487 |
+ |
rCut ); |
488 |
+ |
painCave.isFatal = 0; |
489 |
+ |
simError(); |
490 |
+ |
} |
491 |
+ |
} |
492 |
+ |
|
493 |
+ |
if( maxCutoff > ecr ){ |
494 |
+ |
if( ecr < origEcr ){ |
495 |
+ |
rCut = origEcr; |
496 |
+ |
if (ecr > maxCutoff) ecr = maxCutoff; |
497 |
+ |
|
498 |
+ |
sprintf( painCave.errMsg, |
499 |
+ |
"New Box size is setting the electrostaticCutoffRadius " |
500 |
+ |
"to %lf\n", |
501 |
+ |
ecr ); |
502 |
+ |
painCave.isFatal = 0; |
503 |
+ |
simError(); |
504 |
+ |
} |
505 |
+ |
} |
506 |
+ |
|
507 |
+ |
|
508 |
+ |
if ((rCut > maxCutoff)&&(usePBC)) { |
509 |
+ |
sprintf( painCave.errMsg, |
510 |
+ |
"New Box size is setting the long range cutoff radius " |
511 |
+ |
"to %lf\n", |
512 |
+ |
maxCutoff ); |
513 |
+ |
painCave.isFatal = 0; |
514 |
+ |
simError(); |
515 |
+ |
rCut = maxCutoff; |
516 |
+ |
} |
517 |
+ |
|
518 |
+ |
if( ecr > maxCutoff){ |
519 |
+ |
sprintf( painCave.errMsg, |
520 |
+ |
"New Box size is setting the electrostaticCutoffRadius " |
521 |
+ |
"to %lf\n", |
522 |
+ |
maxCutoff ); |
523 |
+ |
painCave.isFatal = 0; |
524 |
+ |
simError(); |
525 |
+ |
ecr = maxCutoff; |
526 |
+ |
} |
527 |
+ |
|
528 |
+ |
|
529 |
+ |
} |
530 |
+ |
|
531 |
+ |
|
532 |
+ |
if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1; |
533 |
+ |
|
534 |
+ |
// rlist is the 1.0 plus max( rcut, ecr ) |
535 |
+ |
|
536 |
+ |
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
537 |
+ |
|
538 |
+ |
if( cutChanged ){ |
539 |
+ |
|
540 |
+ |
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
541 |
+ |
} |
542 |
+ |
|
543 |
+ |
oldEcr = ecr; |
544 |
+ |
oldRcut = rCut; |
545 |
+ |
} |
546 |
+ |
|
547 |
+ |
void SimInfo::addProperty(GenericData* prop){ |
548 |
+ |
|
549 |
+ |
map<string, GenericData*>::iterator result; |
550 |
+ |
result = properties.find(prop->getID()); |
551 |
+ |
|
552 |
+ |
//we can't simply use properties[prop->getID()] = prop, |
553 |
+ |
//it will cause memory leak if we already contain a propery which has the same name of prop |
554 |
+ |
|
555 |
+ |
if(result != properties.end()){ |
556 |
+ |
|
557 |
+ |
delete (*result).second; |
558 |
+ |
(*result).second = prop; |
559 |
+ |
|
560 |
+ |
} |
561 |
+ |
else{ |
562 |
+ |
|
563 |
+ |
properties[prop->getID()] = prop; |
564 |
+ |
|
565 |
+ |
} |
566 |
+ |
|
567 |
+ |
} |
568 |
+ |
|
569 |
+ |
GenericData* SimInfo::getProperty(const string& propName){ |
570 |
+ |
|
571 |
+ |
map<string, GenericData*>::iterator result; |
572 |
+ |
|
573 |
+ |
//string lowerCaseName = (); |
574 |
+ |
|
575 |
+ |
result = properties.find(propName); |
576 |
+ |
|
577 |
+ |
if(result != properties.end()) |
578 |
+ |
return (*result).second; |
579 |
+ |
else |
580 |
+ |
return NULL; |
581 |
+ |
} |
582 |
+ |
|
583 |
+ |
vector<GenericData*> SimInfo::getProperties(){ |
584 |
+ |
|
585 |
+ |
vector<GenericData*> result; |
586 |
+ |
map<string, GenericData*>::iterator i; |
587 |
+ |
|
588 |
+ |
for(i = properties.begin(); i != properties.end(); i++) |
589 |
+ |
result.push_back((*i).second); |
590 |
+ |
|
591 |
+ |
return result; |
592 |
+ |
} |
593 |
+ |
|
594 |
+ |
|