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#define _FILE_OFFSET_BITS 64
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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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#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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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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struct directStr* directorHead;
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void accumDHFrame( int index, struct atomCoord *atoms );
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void calcDirHeadCorr(double startTime, struct atomCoord* atoms,
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char* outPrefix ){
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// list of 'a priori' constants
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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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// variables
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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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double Hmat[3][3];
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framesFinished = 0;
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startFound = 0;
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startFrame = -1;
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while( !startFound ){
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startFrame++;
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if(startFrame >= nFrames){
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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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if(startTime <= frameTimes[startFrame])
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startFound = 1;
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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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for(i=startFrame; i<nFrames; i++){
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percentComplete =
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(int)( 100.0 * (double)framesFinished / (double) corrFrames );
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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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readFrame( i, atoms, Hmat );
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accumDHFrame( i-startFrame, atoms );
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framesFinished++;
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}
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// sprintf( outName, "%s.dirHead", outPrefix );
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// outFile = fopen( outName, "w" );
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// fflush(outFile);
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// fclose(outFile);
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percentComplete =
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(int)( 100.0 * (double)framesFinished / (double) corrFrames );
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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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void accumDHFrame( int index, struct atomCoord *atoms ){
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// list of 'a priori' constants
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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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int i,j,k;
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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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double oTop[3][3];
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double oBottom[3][3];
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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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char job, uplo;
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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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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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nTop = 0;
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nBot = 0;
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for(i=0;i<nLipids;i++){
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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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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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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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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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nTop++;
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}
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else{
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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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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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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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nBot++;
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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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ifail = 0;
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dsyev(&job, &uplo, &nfilled, oTop, &ndiag, evals, work, &lWork, &ifail);
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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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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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for (i = 0; i < 3; i++) {
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directorHead[index].uTop[i] = oTop[which][i];
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}
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directorHead[index].orderTop = 1.5 * max;
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ifail = 0;
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dsyev(&job, &uplo, &nfilled, oBottom, &ndiag, evals, work, &lWork, &ifail);
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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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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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for (i = 0; i < 3; i++) {
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directorHead[index].uBottom[i] = oBottom[which][i];
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}
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directorHead[index].orderBottom = 1.5 * max;
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directorHead[index].time = frameTimes[index];
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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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