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37 * Implements gmx::analysismodules::Freevolume.
39 * \author Titov Anatoly <Wapuk-cobaka@yandex.ru>
40 * \ingroup module_trajectoryanalysis
43 #include <gromacs/trajectoryanalysis.h>
44 #include <gromacs/trajectoryanalysis/topologyinformation.h>
45 #include <gromacs/selection/nbsearch.h>
56 // структура углов для одной краски
57 struct colorLocalAngles {
58 gmx::RVec a1{0., 0., 0.}, a2{0., 0., 0.};
59 gmx::RVec b1{0., 0., 0.}, b2{0., 0., 0.};
60 gmx::RVec n1{0., 0., 0.}, n2{0., 0., 0.};
61 double a12 {0}, b12 {0}, n12 {0};
62 std::vector< double > betaAngles;
65 // функция парсинга одной строки
66 void parseBetaListDATLine(const std::string ¤tLine, std::vector< std::vector< unsigned int > > &localInputBL) {
67 size_t equalCount = 0;
68 std::vector< unsigned int > a;
70 for (size_t i = 0; i < currentLine.size(); ++i) {
71 if (currentLine[i] == '=') { // подсчитываем число "пустых" символов
75 for (size_t j = i + 1; j < currentLine.size(); ++j) {
76 if (currentLine[j] == 'B' || currentLine[j] == 'E') {
83 localInputBL.push_back(a);
84 for (size_t j = i; j <= temp; ++j) {
85 localInputBL.back().push_back(j - equalCount);
93 // функция нахождения бета-листов в структуре по файлу ДССП
94 void betaListDigestion(const std::string &inputFile, std::vector< std::vector< std::vector< unsigned int > > > &inputBL) {
96 std::ifstream file(inputFile);
98 getline(file, line); // считываем число в первой строке - кол-во осмысленных элементов в строках - нам не нужно
100 if (line.size() > 3) {
102 inputBL.resize(inputBL.size() + 1);
103 parseBetaListDATLine(line, inputBL.back());
106 } while (line.size() > 3);
108 throw "DSSP DAT FILE IS EMPTY";
113 // функция выделения индексов для бэталистов
114 inline void aminoacidsIndexation(const std::vector< size_t > &inputIndex, const gmx::TopologyInformation &top, std::vector< std::vector< size_t > > &aminoacidsIndex) {
115 aminoacidsIndex.resize(0);
116 for (size_t i = 0; i < inputIndex.size(); ++i) {
117 aminoacidsIndex.resize(std::max(aminoacidsIndex.size(), static_cast< size_t >(top.atoms()->atom[inputIndex[i]].resind + 1)));
118 aminoacidsIndex[top.atoms()->atom[inputIndex[i]].resind].push_back(inputIndex[i]);
122 // функция поиска RVec в кадре по имени->индексу
123 gmx::RVec returnRVec(const std::vector< gmx::RVec > &frame, const std::vector< std::pair< std::string, size_t > > &colorsIndex, const std::string &toFind) {
124 for (auto &i : colorsIndex) {
125 if (i.first == toFind) {
126 return frame[i.second];
129 throw "WRONG COLOR ATOM NAME TO EVALUATE VECTORS";
132 // функция векторного произведения двух RVec'ов
133 inline void RVecVecMultiply(gmx::RVec &n, const gmx::RVec &a, const gmx::RVec &b) {
134 n[0] = a[1] * b[2] - a[2] * b[1];
135 n[1] = a[2] * b[0] - a[0] * b[2];
136 n[2] = a[0] * b[1] - a[2] * b[0];
139 // поиск угла между двумя RVec'ами
140 inline double RVecAngle(const gmx::RVec &a, const gmx::RVec &b) {
141 return std::acos((a[0] * b[0] + a[1] * b[1] + a[2] * b[2]) / (a.norm() * b.norm())) * 180.0 / 3.14159265;
144 // вычисление внутренних углов в краске
145 void colorsAnglesEvaluation(const std::vector< gmx::RVec > &frame, const std::vector< std::vector< std::pair< std::string, size_t > > > &colorsIndex,
146 std::vector< colorLocalAngles > &colorStruct) {
147 colorStruct.resize(colorsIndex.size());
148 #pragma omp parallel for ordered schedule(dynamic)
149 for (size_t i = 0; i < colorsIndex.size(); ++i) {
150 colorStruct[i].betaAngles.resize(0);
152 colorStruct[i].a1 = returnRVec(frame, colorsIndex[i], "CAF") - returnRVec(frame, colorsIndex[i], "CAJ") + returnRVec(frame, colorsIndex[i], "CAK") - returnRVec(frame, colorsIndex[i], "CAO");
153 colorStruct[i].a1 /= colorStruct[i].a1.norm();
154 colorStruct[i].b1 = returnRVec(frame, colorsIndex[i], "CAO") - returnRVec(frame, colorsIndex[i], "CAJ") + returnRVec(frame, colorsIndex[i], "CAM") - returnRVec(frame, colorsIndex[i], "CAH") + returnRVec(frame, colorsIndex[i], "CAK") - returnRVec(frame, colorsIndex[i], "CAF");
155 colorStruct[i].b1 /= colorStruct[i].b1.norm();
156 RVecVecMultiply(colorStruct[i].n1, colorStruct[i].a1, colorStruct[i].b1);
157 colorStruct[i].n1 /= colorStruct[i].n1.norm();
159 colorStruct[i].a2 = returnRVec(frame, colorsIndex[i], "CAB") - returnRVec(frame, colorsIndex[i], "CBQ") + returnRVec(frame, colorsIndex[i], "CBP") - returnRVec(frame, colorsIndex[i], "CBL");
160 colorStruct[i].a2 /= colorStruct[i].a2.norm();
161 colorStruct[i].b2 = returnRVec(frame, colorsIndex[i], "CBL") - returnRVec(frame, colorsIndex[i], "CBQ") + returnRVec(frame, colorsIndex[i], "CBN") - returnRVec(frame, colorsIndex[i], "CBS") + returnRVec(frame, colorsIndex[i], "CBP") - returnRVec(frame, colorsIndex[i], "CAB");
162 colorStruct[i].b2 /= colorStruct[i].b2.norm();
163 RVecVecMultiply(colorStruct[i].n2, colorStruct[i].a2, colorStruct[i].b2);
164 colorStruct[i].n2 *= -1; // для "сонаправленности" векторов нормали
165 colorStruct[i].n2 /= colorStruct[i].n2.norm();
166 colorStruct[i].a12 = RVecAngle(colorStruct[i].a1, colorStruct[i].a2);
167 colorStruct[i].b12 = RVecAngle(colorStruct[i].b1, colorStruct[i].b2);
168 colorStruct[i].n12 = RVecAngle(colorStruct[i].n1, colorStruct[i].n2);
173 // вычисление направляющего вектора в бэта-листе
174 inline void betaListsRVecsEvaluation(const std::vector< gmx::RVec > &frame, const std::vector< std::vector< unsigned int > > &inputBetaLists,
175 std::vector< gmx::RVec > &temp, const std::vector< size_t > &inputCA) {
178 for (const auto &i : inputBetaLists) {
179 tempA = frame[inputCA[i[i.size() - 1]]] + frame[inputCA[i[i.size() - 2]]] - frame[inputCA[i[1]]] - frame[inputCA[i[0]]];
180 tempA /= tempA.norm();
181 temp.push_back(tempA);
185 //// определение близко ли к белку находится краска
186 //bool isNearPeptide(const t_trxframe &fr, const t_pbc *pbc, const std::vector< gmx::RVec > &inputFrame,
187 // /*gmx::AnalysisNeighborhood &nbhood, */const std::vector< size_t > &inputIndex,
188 // const std::vector< std::pair< std::string, size_t > > &inputColor) {
189 // /*gmx::AnalysisNeighborhoodSearch nbsearch = nbhood.initSearch(pbc, gmx::AnalysisNeighborhoodPositions(fr.x, fr.natoms));
190 // gmx::AnalysisNeighborhoodPair pair;*/
192 // for (size_t i = 0; i < inputColor.size(); ++i) {
193 // std::cout << inputColor[i].first << " " << i << " / " << inputColor.size() << std::endl;
194 // gmx::AnalysisNeighborhood nbhood;
195 // nbhood.setCutoff(0.8);
196 // gmx::AnalysisNeighborhoodSearch nbsearch = nbhood.initSearch(pbc, gmx::AnalysisNeighborhoodPositions(fr.x, fr.natoms));
197 // gmx::AnalysisNeighborhoodPair pair;
198 // gmx::AnalysisNeighborhoodPairSearch pairSearch = nbsearch.startPairSearch(inputFrame[inputColor[i].second].as_vec());
200 // while (pairSearch.findNextPair(&pair)) {
201 // std::cout << ++count1 << " ";
202 // for (size_t j = 0; j < inputIndex.size(); ++j) {
203 // if (pair.refIndex() == inputIndex[j]) {
208 // std::cout << inputColor[i].first << " atom done" << std::endl;
213 // определение близко ли к белку находится краска
214 bool isNearPeptide( const std::vector< gmx::RVec > &inputFrame, const std::vector< size_t > &inputIndex,
215 const std::vector< std::pair< std::string, size_t > > &inputColor, const double cutOff) {
216 for (size_t i {0}; i < inputColor.size(); ++i) {
217 for (size_t j {0}; j < inputIndex.size(); ++j) {
218 if ((inputFrame[inputIndex[j]] - inputFrame[inputColor[i].second]).norm() <= cutOff) {
226 // поиск ближайших к краске бэта-листов
227 //inline void searchNearBetaLists(const t_trxframe &fr, const t_pbc *pbc, const std::vector< gmx::RVec > &inputFrame,
228 // gmx::AnalysisNeighborhood &nbhood,
229 // const std::vector< std::vector< unsigned int > > &inputBLists,
230 // const std::vector< std::pair< std::string, size_t > > &inputColor,
231 // std::vector< bool > &outputList, const std::vector< std::vector< size_t > > &inputAminoacids) {
232 // outputList.resize(0);
233 // outputList.resize(inputBLists.size(), false);
234 // gmx::AnalysisNeighborhoodSearch nbsearch = nbhood.initSearch(pbc, gmx::AnalysisNeighborhoodPositions(fr.x, fr.natoms));
235 // gmx::AnalysisNeighborhoodPair pair;
236 // for (const auto &i : inputColor) {
237 // while (nbsearch.startPairSearch(inputFrame[i.second].as_vec()).findNextPair(&pair)) {
238 // for (size_t j = 0; j < inputBLists.size(); ++j) {
239 // for (size_t k = 0; k < inputBLists[j].size(); ++k) {
240 // for (size_t m = 0; m < inputAminoacids[inputBLists[j][k]].size(); ++m) {
241 // if (pair.testIndex() == inputAminoacids[inputBLists[j][k]][m]) {
242 // outputList[j] = true;
251 inline void searchNearBetaLists(const std::vector< gmx::RVec > &inputFrame, const std::vector< std::vector< unsigned int > > &inputBLists,
252 const std::vector< std::pair< std::string, size_t > > &inputColor, std::vector< bool > &outputList,
253 const std::vector< std::vector< size_t > > &inputAminoacids, const double cutOff) {
254 outputList.resize(0);
255 outputList.resize(inputBLists.size(), false);
256 for (size_t i {0}; i < inputColor.size(); ++i) {
257 for (size_t j = 0; j < inputBLists.size(); ++j) {
258 for (size_t k = 0; k < inputBLists[j].size(); ++k) {
259 for (size_t m = 0; m < inputAminoacids[inputBLists[j][k]].size(); ++m) {
260 if ((inputFrame[inputAminoacids[inputBLists[j][k]][m]] - inputFrame[inputColor[i].second]).norm() <= cutOff) {
261 outputList[j] = true;
270 // определение углов между краской и направляющим вектором бэта-листа
271 inline void computeAnglesColorsVsBeta(const gmx::RVec &inputBetaRVec, colorLocalAngles &colorFormation) {
272 colorFormation.betaAngles.push_back(RVecAngle(inputBetaRVec, colorFormation.a1));
273 colorFormation.betaAngles.push_back(RVecAngle(inputBetaRVec, colorFormation.b1));
274 colorFormation.betaAngles.push_back(RVecAngle(inputBetaRVec, colorFormation.n1));
275 colorFormation.betaAngles.push_back(RVecAngle(inputBetaRVec, colorFormation.a2));
276 colorFormation.betaAngles.push_back(RVecAngle(inputBetaRVec, colorFormation.b2));
277 colorFormation.betaAngles.push_back(RVecAngle(inputBetaRVec, colorFormation.n2));
280 // функция записи в файл значений углов для кадра
281 void anglesFileDump(const int frameNum, const std::string &output, const std::vector< bool > &toPeptide, const std::vector< colorLocalAngles > &colorFormation) {
282 std::ofstream file(output, std::ofstream::app);
284 std::vector< double > betaTemp;
286 file << "frame =" << std::setw(8) << frameNum << std::endl;
287 for (size_t i = 0; i < colorFormation.size(); ++i) {
288 file << "color #" << std::setw(3) << i;
290 file << std::setw(4) << "yes";
292 file << std::setw(4) << "no";
294 file << std::setw(8) << std::setprecision(2) << colorFormation[i].a12 << std::setw(8) << colorFormation[i].b12 << std::setw(8) << colorFormation[i].n12;
295 temp = colorFormation[i].betaAngles.size() / 6;
297 file << std::setw(4) << 0;
299 betaTemp.resize(6, 0.); // magic number, meh
300 for (size_t j = 0; j < colorFormation[i].betaAngles.size(); ++j) {
301 betaTemp[j % 6] += colorFormation[i].betaAngles[j];
303 for (size_t j = 0; j < betaTemp.size(); ++j) {
306 file << std::setw(4) << temp;
307 for (size_t j = 0; j < betaTemp.size(); ++j) {
308 file << std::setw(8) << std::setprecision(2) << betaTemp[j];
310 for (size_t j = 0; j < colorFormation[i].betaAngles.size(); ++j) {
311 file << std::setw(8) << std::setprecision(2) << colorFormation[i].betaAngles[j];
320 * \ingroup module_trajectoryanalysis
322 class colorVec : public gmx::TrajectoryAnalysisModule
329 //! Set the options and setting
330 virtual void initOptions(gmx::IOptionsContainer *options,
331 gmx::TrajectoryAnalysisSettings *settings);
333 //! First routine called by the analysis framework
334 // virtual void initAnalysis(const t_trxframe &fr, t_pbc *pbc);
335 virtual void initAnalysis(const gmx::TrajectoryAnalysisSettings &settings,
336 const gmx::TopologyInformation &top);
338 //! Call for each frame of the trajectory
339 // virtual void analyzeFrame(const t_trxframe &fr, t_pbc *pbc);
340 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
341 gmx::TrajectoryAnalysisModuleData *pdata);
343 //! Last routine called by the analysis framework
344 // virtual void finishAnalysis(t_pbc *pbc);
345 virtual void finishAnalysis(int nframes);
347 //! Routine to write output, that is additional over the built-in
348 virtual void writeOutput();
352 gmx::SelectionList sel_;
353 std::string fnOut {"name"}; // selectable
354 std::string fnBetaListsDat; // selectable
355 float effRad {0.8}; // selectable
356 std::vector< size_t > index;
357 std::vector< size_t > indexCA;
358 std::vector< std::vector< size_t > > aminoacidsIndex;
359 std::vector< std::vector< std::pair< std::string, size_t > > > colorsNames;
360 std::vector< std::vector< std::vector< unsigned int > > > betaLists;
361 gmx::AnalysisNeighborhood nb_;
363 // Copy and assign disallowed by base.
366 colorVec::colorVec(): TrajectoryAnalysisModule()
370 colorVec::~colorVec()
383 colorVec::initOptions( gmx::IOptionsContainer *options,
384 gmx::TrajectoryAnalysisSettings *settings)
386 static const char *const desc[] = {
387 "[THISMODULE] to be done"
389 // Add the descriptive text (program help text) to the options
390 settings->setHelpText(desc);
391 // Add option for selection list
392 options->addOption(gmx::SelectionOption("sel")
394 .required().dynamicMask().multiValue()
395 .description("select pepride and colors / -sf"));
396 // Add option for input file names
397 options->addOption(gmx::StringOption("dat")
398 .store(&fnBetaListsDat)
399 .description("a file to make dynamic beta lists"));
400 // Add option for output file name
401 options->addOption(gmx::StringOption("out")
403 .description("Index file for the algorithm output."));
404 // Add option for effRad constant
405 options->addOption(gmx::FloatOption("efRad")
407 .description("max distance from colors to peptide in nm to consider to be \"near\""));
408 // Control input settings
409 settings->setFlags(gmx::TrajectoryAnalysisSettings::efNoUserPBC);
410 settings->setFlag(gmx::TrajectoryAnalysisSettings::efUseTopX);
411 //settings->setFlag(TrajectoryAnalysisSettings::efRequireTop);
412 settings->setPBC(true);
416 colorVec::initAnalysis( const gmx::TrajectoryAnalysisSettings &settings,
417 const gmx::TopologyInformation &top)
419 // считывание индекса
421 for (gmx::ArrayRef< const int >::iterator ai {sel_.front().atomIndices().begin()}; (ai < sel_.front().atomIndices().end()); ai++) {
422 index.push_back(static_cast< size_t >(*ai));
424 // считывание индекса
426 for (gmx::ArrayRef< const int >::iterator ai {sel_[1].atomIndices().begin()}; (ai < sel_[1].atomIndices().end()); ai++) {
427 indexCA.push_back(static_cast< size_t >(*ai));
430 colorsNames.resize(sel_.size() - 2);
431 for (size_t i = 2; i < sel_.size(); ++i) {
432 for (gmx::ArrayRef< const int >::iterator ai {sel_[i].atomIndices().begin()}; (ai < sel_[i].atomIndices().end()); ai++) {
433 colorsNames[i - 2].push_back(std::make_pair(*(top.atoms()->atomname[*ai]), static_cast< size_t >(*ai)));
436 // разбор dat файла для создания бэта листов
437 betaListDigestion(fnBetaListsDat, betaLists);
438 // разбор топологии для индексации бета листов
439 aminoacidsIndexation(index, top, aminoacidsIndex);
440 // задание радиуса рассматриваемых соседей
441 nb_.setCutoff(effRad);
443 * формально можно сделать:
444 * найти соотношение между именами для углов и индексными номерами
445 * заполнить std::vector< std::vector< size_t > > nameToIndex;
446 * и в последствии считать:
447 * a1 = frame[nameToIndex[0][1] + ... - ... - ...
448 * b1 a2 b2 по аналогии только для [@<-[1, 2, 3]]
454 colorVec::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, gmx::TrajectoryAnalysisModuleData *pdata)
456 std::vector< gmx::RVec > trajectoryFrame;
457 trajectoryFrame.resize(0);
458 // считывания текущего фрейма траектории
459 for (size_t i {0}; i < fr.natoms; ++i) {
460 trajectoryFrame.push_back(fr.x[i]);
462 // подсчёт углов в красках
463 std::vector< colorLocalAngles > colorFormation;
464 colorsAnglesEvaluation(trajectoryFrame, colorsNames, colorFormation);
465 // рассчёт положения относительно белка
467 * формально можно совместить определение близости с белком и определение ближайших бэта-листов
468 * для этого думаю нужно как-то соотнести или сделать соотношение между индексом и бэта-листами (т.е. хранить что бы за О(1) делать)
472 std::vector< bool > colorsToPeptide;
473 colorsToPeptide.resize(0);
474 colorsToPeptide.resize(colorsNames.size(), false);
475 for (size_t i = 0; i < colorsNames.size(); ++i) {
476 colorsToPeptide[i] = isNearPeptide(trajectoryFrame, index, colorsNames[i], effRad * 9000);
478 // расчёт угла и среднего угла с ближайшими бета листами
479 std::vector< std::vector< bool > > colorsToBeta;
480 colorsToBeta.resize(0);
481 colorsToBeta.resize(colorsNames.size());
482 std::vector< std::vector< double > > colorsToBetaAngles;
483 colorsToBetaAngles.resize(0);
484 std::vector< gmx::RVec > betaListsRVecs;
485 betaListsRVecsEvaluation(trajectoryFrame, betaLists[frnr], betaListsRVecs, indexCA);
486 for (size_t i = 0; i < colorsToPeptide.size(); ++i) {
487 if (colorsToPeptide[i]) {
488 searchNearBetaLists(trajectoryFrame, betaLists[frnr], colorsNames[i], colorsToBeta[i], aminoacidsIndex, effRad * 9000);
491 for (size_t i = 0; i < colorsToBeta.size(); ++i) {
492 for (size_t j = 0; j < colorsToBeta[i].size(); ++j) {
493 if (colorsToBeta[i][j]) {
494 computeAnglesColorsVsBeta(betaListsRVecs[j], colorFormation[i]);
498 // вывод в файл(ы) информацию для фрейма
499 anglesFileDump(frnr, fnOut, colorsToPeptide, colorFormation);
500 std::cout << std::endl << "frame number " << frnr;
504 colorVec::finishAnalysis(int nframes)
510 colorVec::writeOutput()
514 * frame #<current frame number>
515 * color #<color number> <yes/no for "close" to peptide> a12 b12 n12 <number of beta lists> <6 avg beta angles> [<6 angles for each beta list>]
521 * The main function for the analysis template.
524 main(int argc, char *argv[])
526 return gmx::TrajectoryAnalysisCommandLineRunner::runAsMain<colorVec>(argc, argv);