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40 #include <gromacs/trajectoryanalysis.h>
41 #include <gromacs/math/do_fit.h>
42 #include <gromacs/utility/smalloc.h>
43 #include "gromacs/selection/selection.h"
44 #include "gromacs/selection/selectionoption.h"
48 struct kernel_maxima {
51 std::vector< RVec > krnl;
54 long double Fx (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
56 for (int i = 0; i < x.size(); i++) {
58 sqrt ( pow (p2 * (x[i][2] - z0) - p3 * (x[i][1] - y0), 2) +
59 pow (p3 * (x[i][0] - x0) - p1 * (x[i][2] - z0), 2) +
60 pow (p1 * (x[i][1] - y0) - p2 * (x[i][0] - x0), 2)) /
61 sqrt (p1 * p1 + p2 * p2 + p3 * p3);
66 long double fx0 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
68 for (int i = 0; i < x.size(); i++) {
70 (2 * p2 * (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1])) + 2 * p3 * (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]))) /
71 (2 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
72 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
73 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2)) *
74 sqrt (p1 * p1 + p2 * p2 + p3 * p3));
79 long double fy0 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
81 for (int i = 0; i < x.size(); i++) {
83 -(2 * p1 * (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1])) - 2 * p3 * (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]))) /
84 (2 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
85 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
86 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2)) *
87 sqrt (p1 * p1 + p2 * p2 + p3 * p3));
92 long double fz0 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
94 for (int i = 0; i < x.size(); i++) {
96 -(2 * p1 * (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2])) + 2 * p2 * (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]))) /
97 (2 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
98 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
99 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2)) *
100 sqrt (p1 * p1 + p2 * p2 + p3 * p3));
105 long double fp1 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
107 for (int i = 0; i < x.size(); i++) {
109 -(2 * (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1])) * (y0 - x[i][1]) + 2 * (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2])) * (z0 - x[i][2])) /
110 (2 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
111 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
112 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2)) *
113 sqrt (p1 * p1 + p2 * p2 + p3 * p3)) -
114 (p1 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
115 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
116 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2))) /
117 pow (p1 * p1 + p2 * p2 + p3 * p3, 1.5);
122 long double fp2 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
124 for (int i = 0; i < x.size(); i++) {
126 (2 * (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1])) * (x0 - x[i][0]) - 2 * (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2])) * (z0 - x[i][2])) /
127 (2 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
128 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
129 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2)) *
130 sqrt (p1 * p1 + p2 * p2 + p3 * p3)) -
131 (p2 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
132 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
133 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2))) /
134 pow (p1 * p1 + p2 * p2 + p3 * p3, 1.5);
139 long double fp3 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
141 for (int i = 0; i < x.size(); i++) {
143 (2 * (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2])) * (x0 - x[i][0]) + 2 * (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2])) * (y0 - x[i][1])) /
144 (2 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
145 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
146 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2)) *
147 sqrt (p1 * p1 + p2 * p2 + p3 * p3)) -
148 (p3 * sqrt ( pow (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1]), 2) +
149 pow (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]), 2) +
150 pow (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]), 2))) /
151 pow (p1 * p1 + p2 * p2 + p3 * p3, 1.5);
156 void linear_kernel_search (long double &x0, long double &y0, long double &z0, long double &p1, long double &p2, long double &p3, std::vector< RVec > x, long double epsi) {
157 long double Ftemp = 0, FX = 0, FX0 = 0, FY0 = 0, FZ0 = 0, FP1 = 0, FP2 = 0, FP3 = 0, L0 = 0;
159 FX = Fx(x0, y0, z0, p1, p2, p3, x);
160 FX0 = fx0(x0, y0, z0, p1, p2, p3, x);
161 FY0 = fy0(x0, y0, z0, p1, p2, p3, x);
162 FZ0 = fz0(x0, y0, z0, p1, p2, p3, x);
163 FP1 = fp1(x0, y0, z0, p1, p2, p3, x);
164 FP2 = fp2(x0, y0, z0, p1, p2, p3, x);
165 FP3 = fp3(x0, y0, z0, p1, p2, p3, x);
169 Ftemp = Fx(x0 - L0 * FX0, y0 - L0 * FY0, z0 - L0 * FZ0, p1 - L0 * FP1, p2 - L0 * FP2, p3 - L0 * FP3, x);
170 if (Ftemp - FX > 0) {
179 if (FX - Ftemp < epsi) {
192 RVec kernel_pro (double x0, double y0, double z0, double p1, double p2, double p3, RVec x) {
193 double lambda = (p1 * (x[0] - x0) + p2 * (x[1] - y0) + p3 * (x[2] - z0)) / (p1 * p1 + p2 * p2 + p3 * p3);
195 pro[0] = x0 + p1 * lambda;
196 pro[1] = y0 + p2 * lambda;
197 pro[2] = z0 + p3 * lambda;
201 void make_kernel (std::vector< RVec > temp, double epsi, std::vector< kernel_maxima > &kernel) {
212 for (int i = 0; i < temp.size(); i++) {
213 rvec_inc(temp[i], mid);
215 mid[0] /= temp.size();
216 mid[1] /= temp.size();
217 mid[2] /= temp.size();
218 rvec_sub(temp.back(), temp.front(), arrow);
220 long double t1, t2, t3, t4, t5, t6;
228 linear_kernel_search(t1, t2, t3, t4, t5, t6, temp, epsi);
237 kernel.back().x = mid;
238 kernel.back().p = arrow;
239 for (int i = 0; i < temp.size(); i++) {
240 kernel.back().krnl.push_back(kernel_pro(mid[0], mid[1], mid[2], arrow[0], arrow[1], arrow[2], temp[i]));
244 double left_right_turn (RVec a, RVec b, RVec c) {
245 return a[0] * b[1] * c[2] +
253 void make_circles (std::vector< std::vector< std::vector< int > > > &circles, std::vector< RVec > temp, std::vector< kernel_maxima > kernel) {
254 bool st1 = true, st2 = false;
255 double turn = -1, tempt;
257 rvec_sub(temp[0], kernel.back().krnl.front(), a);
258 rvec_sub(kernel.back().krnl.front(), kernel.back().krnl.back(), b);
259 for (int i = 1; i < temp.size(); i++) {
260 rvec_sub(temp[i], kernel.back().krnl[i], c);
261 tempt = left_right_turn(a, b, c);
269 if (st1 && !st2 || !st1 && st2) {
270 if (circles.back().size() == 0) {
271 circles.back().resize(1);
273 circles.back().back().push_back(i);
275 circles.back().resize(circles.back().size() + 1);
276 circles.back().back().push_back(i);
283 * Template class to serve as a basis for user analysis tools.
285 class Spirals : public TrajectoryAnalysisModule
290 virtual void initOptions(IOptionsContainer *options,
291 TrajectoryAnalysisSettings *settings);
292 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
293 const TopologyInformation &top);
295 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
296 TrajectoryAnalysisModuleData *pdata);
298 virtual void finishAnalysis(int nframes);
299 virtual void writeOutput();
308 AnalysisNeighborhood nb_;
311 AnalysisDataAverageModulePointer avem_;
315 double epsi = 0.00001;
318 std::vector< std::vector< RVec > > monomers;
319 std::vector< kernel_maxima > kernel;
320 std::vector< std::vector< std::vector< int > > > circles;
321 std::vector< std::vector< std::vector< int > > > groups;
323 std::vector< std::vector< kernel_maxima > > window_kernel;
324 std::vector< std::vector< std::vector< std::vector< int > > > > window_circles;
331 registerAnalysisDataset(&data_, "avedist");
335 Spirals::initOptions(IOptionsContainer *options,
336 TrajectoryAnalysisSettings *settings)
338 static const char *const desc[] = {
339 "Analysis tool for finding molecular core."
342 // Add the descriptive text (program help text) to the options
343 settings->setHelpText(desc);
344 // Add option for output file name
345 /*options->addOption(FileNameOption("on").filetype(eftIndex).outputFile()
346 .store(&fnNdx_).defaultBasename("rcore")
347 .description("Index file from the rcore"));*/
348 // Add option for window length constant
349 options->addOption(gmx::IntegerOption("window_length")
351 .description("window length for local parameters"));
352 // Add option for selection list
353 options->addOption(SelectionOption("select").storeVector(&sel_)
354 .required().dynamicMask().multiValue()
355 .description("Position to calculate distances for"));
359 Spirals::initAnalysis(const TrajectoryAnalysisSettings &settings,
360 const TopologyInformation & /*top*/)
368 window_kernel.resize(0);
369 window_circles.resize(0);
373 Spirals::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
374 TrajectoryAnalysisModuleData *pdata)
376 const SelectionList &sel = pdata->parallelSelections(sel_);
377 std::vector< RVec > temp;
378 temp.resize(sel_.size());
379 for (int i = 0; i < sel.size(); i++) {
380 copy_rvec(sel[i].position(0).x(), temp[i]);
383 int window_temp2 = sel_.size() - window + 1;
384 if (window_kernel.size() == 0) {
385 window_circles.resize(window_temp2);
386 window_kernel.resize(window_temp2);
387 for (int i = 0; i < window_temp2; i++) {
388 window_circles[i].resize(0);
389 window_kernel[i].resize(0);
393 monomers.resize(monomers.size() + 1);
394 for (int i = 0; i < sel.size(); i++) {
395 monomers.back().push_back(temp[i]);
398 kernel.resize(kernel.size() + 1);
399 make_kernel(temp, epsi, kernel);
401 circles.resize(circles.size() + 1);
402 make_circles(circles, temp, kernel);
404 std::cout << "global parameters - end\n";
406 std::vector< std::vector< RVec > > window_temp;
407 window_temp.resize(window_temp2);
408 for (int i = 0; i < window_temp.size(); i++) {
409 window_kernel[i].resize(window_kernel[i].size() + 1);
410 window_kernel[i].back().p = kernel.back().p;
411 window_kernel[i].back().x = kernel.back().x;
412 window_temp[i].resize(window);
413 for (int j = 0; j < window; j++) {
414 window_temp[i].push_back(temp[i + j]);
415 window_kernel[i].back().krnl.push_back(kernel.back().krnl[i + j]);
419 for (int i = 0; i < window_temp2; i++) {
420 window_circles[i].resize(window_circles[i].size() + 1);
421 make_circles(window_circles[i], window_temp[i], window_kernel[i]);
422 std::cout << "local circles parameters " << i << " - end\n";
425 /*groups.resize(groups.size() + 1);
426 int itemp = circles.back().size() / 2;
427 for (int j = 0; j < circles.back()[itemp].size(); j++) {
428 groups.back().resize(groups.back().size() + 1);
429 for (int i = itemp; i > -1; i--) {
430 if (circles.back()[i].size() >= j) {
431 groups.back().back().push_back(circles.back()[i][circles.back()[i].size() - 1 - j]);
434 for (int i = itemp + 1; i < circles.back().size(); i++) {
435 if (circles.back()[i].size() >= circles.back()[itemp].size() - j) {
436 groups.back().back().push_back(circles.back()[i][circles.back()[i].size() - 1 - j]);
439 std::sort(groups.back().begin(), groups.back().end());
446 Spirals::finishAnalysis(int /*nframes*/)
450 file = std::fopen("linear_kernel.txt", "w+");
451 for (int i = 0; i < kernel.size(); i++) {
452 for (int j = 0; j < monomers[i].size(); j++) {
453 std::fprintf(file, "%3.2f %3.2f %3.2f\n", monomers[i][j][0], monomers[i][j][1], monomers[i][j][2]);
455 std::fprintf(file, "\n");
456 for (int j = 0; j < kernel[i].krnl.size(); j++) {
457 std::fprintf(file, "%3.2f %3.2f %3.2f\n", kernel[i].krnl[j][0], kernel[i].krnl[j][1], kernel[i].krnl[j][2]);
459 std::fprintf(file, "\n\n");
463 file = std::fopen("circles_points.txt", "w+");
464 for (int i = 0; i < circles.size(); i++) {
465 for (int j = 0; j < circles[i].size(); j++) {
466 for (int k = 0; k < circles[i][j].size(); k++) {
467 std::fprintf(file, "%3.2d ", circles[i][j][k]);
469 std::fprintf(file, "\n");
471 std::fprintf(file, "\n");
475 file = std::fopen("steps_Rspiral_Nmonomers.txt", "w+");
476 for (int i = 0; i < circles.size(); i++) {
477 std::fprintf(file, "Frame # %6.2d\n", i);
478 std::fprintf(file, "Spiral steps:\n");
479 for (int j = 0; j < circles[i].size(); j++) {
480 std::fprintf(file, "%3.2f ", std::sqrt(distance2(kernel[i].krnl[circles[i][j].front() - 1], kernel[i].krnl[circles[i][j].back() - 1])));
482 std::fprintf(file, "\n");
483 std::fprintf(file, "Spiral radii\n");
484 for (int j = 0; j < circles[i].size(); j++) {
486 for (int k = 0; k < circles[i][j].size(); k++) {
487 temp += std::sqrt(distance2(kernel[i].krnl[circles[i][j][k] - 1], monomers[i][circles[i][j][k] - 1]));
488 std::fprintf(file, "%3.2f ", std::sqrt(distance2(kernel[i].krnl[circles[i][j][k] - 1], monomers[i][circles[i][j][k] - 1])));
490 std::fprintf(file, "average: %3.2f\n", temp / circles[i][j].size());
492 std::fprintf(file, "# of monomers per coil:\n");
493 for (int j = 0; j < circles[i].size(); j++) {
494 std::fprintf(file, "%3.2d ", circles[i][j].size());
496 std::fprintf(file, "\n\n");
500 file = std::fopen("LocalSteps_Rspiral_Nmonomers.txt", "w+");
501 for (int m = 0; m < window_circles.front().size(); m++) {
502 for (int i = 0; i < window_circles.size(); i++) {
503 std::fprintf(file, "Frame # %6.2d | window # %3.2d\n", m, i);
504 std::fprintf(file, "Spiral steps:\n");
505 for (int j = 0; j < window_circles[i][m].size(); j++) {
506 std::fprintf(file, "%3.2f ", std::sqrt(distance2(window_kernel[i][m].krnl[window_circles[i][m][j].front() - 1], window_kernel[i][m].krnl[window_circles[i][m][j].back() - 1])));
508 std::cout << "spiral steps - ok\n";
509 std::fprintf(file, "\n");
510 std::fprintf(file, "Spiral radii\n");
511 for (int j = 0; j < window_circles[i][m].size(); j++) {
513 for (int k = 0; k < window_circles[i][m][j].size(); k++) {
514 temp += std::sqrt(distance2(window_kernel[i][m].krnl[window_circles[i][m][j][k] - 1], monomers[i][window_circles[i][m][j][k] - 1 + i]));
515 std::fprintf(file, "%3.2f ", std::sqrt(distance2(window_kernel[i][m].krnl[window_circles[i][m][j][k] - 1], monomers[i][window_circles[i][m][j][k] - 1 + i])));
517 std::fprintf(file, "average: %3.2f\n", temp / window_circles[i][m][j].size());
519 std::cout << "spiral radii - ok\n";
520 std::fprintf(file, "# of monomers per coil:\n");
521 for (int j = 0; j < window_circles[i][m].size(); j++) {
522 std::fprintf(file, "%3.2d ", window_circles[i][m][j].size());
524 std::fprintf(file, "\n\n");
525 std::cout << "spiral numbers - ok\n";
532 Spirals::writeOutput()
538 * The main function for the analysis template.
541 main(int argc, char *argv[])
543 return gmx::TrajectoryAnalysisCommandLineRunner::runAsMain<Spirals>(argc, argv);