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#define _FILE_OFFSET_BITS 64 |
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|
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#include <stdio.h> |
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#include <stdlib.h> |
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#include <math.h> |
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#include <mkl_lapack64.h> |
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|
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|
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#include "params.h" |
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#include "tcProps.h" |
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#include "readWrite.h" |
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#include "directorHead.h" |
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|
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|
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|
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struct directStr{ |
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double uTop[3]; |
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double uBottom[3]; |
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double orderTop; |
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double orderBottom; |
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double time; |
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}; |
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|
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struct directStr* directorHead; |
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|
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|
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void accumDHFrame( int index, struct atomCoord *atoms ); |
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|
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void calcDirHeadCorr(double startTime, struct atomCoord* atoms, |
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char* outPrefix ){ |
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|
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// list of 'a priori' constants |
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|
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const int nLipAtoms = NL_ATOMS; |
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const int nBonds = NBONDS; |
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const int nLipids = NLIPIDS; |
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const int nSSD = NSSD; |
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const int nAtoms = nLipAtoms * nLipids + nSSD; |
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|
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// variables |
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|
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char outName[500]; |
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FILE* outFile; |
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int i, j, k; |
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int startFrame, corrFrames, framesFinished; |
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int startFound, percentComplete; |
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|
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double Hmat[3][3]; |
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|
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framesFinished = 0; |
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|
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startFound = 0; |
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startFrame = -1; |
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while( !startFound ){ |
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|
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startFrame++; |
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|
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if(startFrame >= nFrames){ |
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|
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fprintf( stderr, |
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"Start Time, %G, was not found in the dump file.\n", |
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startTime ); |
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exit(0); |
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} |
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|
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if(startTime <= frameTimes[startFrame]) |
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startFound = 1; |
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|
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|
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} |
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|
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corrFrames = nFrames - startFrame; |
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directorHead = (struct directStr*)calloc(corrFrames, |
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sizeof(struct directStr)); |
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|
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for(i=startFrame; i<nFrames; i++){ |
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|
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percentComplete = |
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(int)( 100.0 * (double)framesFinished / (double) corrFrames ); |
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|
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fprintf( stdout, |
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"\rDirector head corr %3d%% complete.", |
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percentComplete ); |
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fflush( stdout ); |
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|
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readFrame( i, atoms, Hmat ); |
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|
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accumDHFrame( i-startFrame, atoms ); |
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|
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framesFinished++; |
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} |
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|
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sprintf( outName, "%s.dirHeadTop", outPrefix ); |
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outFile = fopen( outName, "w" ); |
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fprintf( outFile, |
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"#time\torderParam\tx\ty\tz\n"); |
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|
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for(i=0;i<corrFrames;i++){ |
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fprintf( outFile, |
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"%6G\t%6G\t%6G\t%6G\t%6G\n", |
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directorHead[i].time, |
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directorHead[i].orderTop, |
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directorHead[i].uTop[0], |
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directorHead[i].uTop[1], |
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directorHead[i].uTop[2]); |
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} |
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fflush(outFile); |
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fclose(outFile); |
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|
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sprintf( outName, "%s.dirHeadBottom", outPrefix ); |
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outFile = fopen( outName, "w" ); |
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fprintf( outFile, |
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"#time\torderParam\tx\ty\tz\n"); |
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|
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for(i=0;i<corrFrames;i++){ |
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fprintf( outFile, |
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"%6G\t%6G\t%6G\t%6G\t%6G\n", |
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directorHead[i].time, |
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directorHead[i].orderBottom, |
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directorHead[i].uBottom[0], |
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directorHead[i].uBottom[1], |
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directorHead[i].uBottom[2]); |
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} |
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fflush(outFile); |
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fclose(outFile); |
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|
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|
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percentComplete = |
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(int)( 100.0 * (double)framesFinished / (double) corrFrames ); |
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|
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fprintf( stdout, |
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"\rDirector head corr %3d%% complete.\n" |
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"done.\n", |
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percentComplete ); |
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fflush( stdout ); |
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|
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free( directorHead ); |
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directorHead = NULL; |
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} |
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|
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|
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void accumDHFrame( int index, struct atomCoord *atoms ){ |
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|
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// list of 'a priori' constants |
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|
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const int nLipAtoms = NL_ATOMS; |
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const int nBonds = NBONDS; |
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const int nLipids = NLIPIDS; |
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const int nSSD = NSSD; |
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const int nAtoms = nLipAtoms * nLipids + nSSD; |
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const double oneThird = 1.0 / 3.0; |
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|
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int i,j,k,l,m; |
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int nTop; |
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int nBot; |
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int lWork; |
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int nfilled; |
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int ndiag; |
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int ifail; |
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|
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double oTop[3][3]; |
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double oBottom[3][3]; |
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double matWrap[9]; |
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double evals[3]; |
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double work[9]; |
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double *u; |
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double max; |
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int which; |
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|
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char job, uplo; |
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|
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job = 'V'; |
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uplo = 'U'; |
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nfilled = 3; |
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ndiag = 3; |
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lWork = 9; |
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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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oTop[i][j] = 0.0; |
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oBottom[i][j] = 0.0; |
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} |
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} |
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|
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nTop = 0; |
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nBot = 0; |
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for(i=0;i<nLipids;i++){ |
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|
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k = i*nLipAtoms; |
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u = atoms[k].u; |
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if(atoms[k].pos[2] > 0){ |
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|
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oTop[0][0] += u[0] * u[0] - oneThird; |
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oTop[0][1] += u[0] * u[1]; |
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oTop[0][2] += u[0] * u[2]; |
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|
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oTop[1][0] += u[1] * u[0]; |
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oTop[1][1] += u[1] * u[1] - oneThird; |
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oTop[1][2] += u[1] * u[2]; |
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|
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oTop[2][0] += u[2] * u[0]; |
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oTop[2][1] += u[2] * u[1]; |
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oTop[2][2] += u[2] * u[2] - oneThird; |
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|
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nTop++; |
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} |
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else{ |
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|
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oBottom[0][0] += u[0] * u[0] - oneThird; |
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oBottom[0][1] += u[0] * u[1]; |
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oBottom[0][2] += u[0] * u[2]; |
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|
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oBottom[1][0] += u[1] * u[0]; |
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oBottom[1][1] += u[1] * u[1] - oneThird; |
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oBottom[1][2] += u[1] * u[2]; |
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|
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oBottom[2][0] += u[2] * u[0]; |
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oBottom[2][1] += u[2] * u[1]; |
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oBottom[2][2] += u[2] * u[2] - oneThird; |
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|
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nBot++; |
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} |
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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++){ |
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oTop[i][j] /= (double)nTop; |
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oBottom[i][j] /= (double)nBot; |
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} |
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} |
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|
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// matWrap to fortran convention |
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|
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for(j=0;j<3;j++) |
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for(l=0;l<3;l++) |
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matWrap[l+3*j] = oTop[l][j]; |
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|
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ifail = 0; |
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|
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dsyev(&job, &uplo, &nfilled, matWrap, &ndiag, evals, work, &lWork, &ifail); |
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|
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if (ifail) { |
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fprintf(stderr, "dsyev screwed something up!\n"); |
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exit(0); |
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} |
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|
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// matWrap from fortran convention |
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|
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for(j=0;j<3;j++) |
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for(l=0;l<3;l++) |
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oTop[l][j] = matWrap[l+3*j]; |
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|
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max = 0.0; |
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for (i=0; i<3;i++) { |
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if (fabs(evals[i]) > max) { |
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which = i; |
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max = fabs(evals[i]); |
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} |
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} |
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|
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for (i = 0; i < 3; i++) { |
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directorHead[index].uTop[i] = oTop[i][which]; |
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} |
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|
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directorHead[index].orderTop = 1.5 * max; |
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|
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// matWrap to fortran convention |
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|
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for(j=0;j<3;j++) |
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for(l=0;l<3;l++) |
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matWrap[l+3*j] = oBottom[l][j]; |
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|
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ifail = 0; |
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dsyev(&job, &uplo, &nfilled, matWrap, &ndiag, evals, work, &lWork, &ifail); |
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|
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if (ifail) { |
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fprintf(stderr, "dsyev screwed something up!\n"); |
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exit(0); |
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} |
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|
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// matWrap from fortran convention |
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|
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for(j=0;j<3;j++) |
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for(l=0;l<3;l++) |
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oBottom[l][j] = matWrap[l+3*j]; |
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|
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max = 0.0; |
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for (i=0; i<3;i++) { |
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if (fabs(evals[i]) > max) { |
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which = i; |
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max = fabs(evals[i]); |
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} |
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} |
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|
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for (i = 0; i < 3; i++) { |
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directorHead[index].uBottom[i] = oBottom[i][which]; |
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} |
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|
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directorHead[index].orderBottom = 1.5 * max; |
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|
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directorHead[index].time = frameTimes[index]; |
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|
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// fprintf(stderr, |
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// "frame[%d] => orderTop = %6G; < %6G, %6G, %6G >\n" |
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// " orderBottom = %6G; < %6G, %6G, %6G >\n\n", |
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// index, |
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// directorHead[index].orderTop, |
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// directorHead[index].uTop[0], |
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// directorHead[index].uTop[1], |
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// directorHead[index].uTop[2], |
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// directorHead[index].orderBottom, |
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// directorHead[index].uBottom[0], |
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// directorHead[index].uBottom[1], |
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// directorHead[index].uBottom[2] ); |
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} |
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|
