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37 * Implements gmx::analysismodules::Freevolume.
39 * \author Titov Anatoly <Wapuk-cobaka@yandex.ru>
40 * \ingroup module_trajectoryanalysis
48 #include <gromacs/trajectoryanalysis.h>
49 #include <gromacs/pbcutil/pbc.h>
50 #include <gromacs/pbcutil/rmpbc.h>
51 #include <gromacs/utility/smalloc.h>
52 #include <gromacs/math/vectypes.h>
53 #include <gromacs/math/vec.h>
54 #include <gromacs/math/do_fit.h>
56 #define MAX_NTRICVEC 12
68 void make_graph(int mgwi_natoms, rvec *mgwi_x, std::vector< std::vector< node > > &mgwi_graph)
70 mgwi_graph.resize(mgwi_natoms);
71 for (int i = 0; i < mgwi_natoms; i++) {
72 mgwi_graph[i].resize(mgwi_natoms);
74 for (int i = 0; i < mgwi_natoms; i++) {
75 for (int j = 0; j < mgwi_natoms; j++) {
76 rvec_sub(mgwi_x[i], mgwi_x[j], mgwi_graph[i][j].r);
77 mgwi_graph[i][j].n = 0;
82 void update_graph(std::vector< std::vector< node > > &ugwi_graph, rvec *ugwi_x, long double ugwi_epsi) {
84 int ugwi_for = ugwi_graph.size();
85 for (int i = 0; i < ugwi_for; i++) {
86 for (int j = i; j < ugwi_for; j++) {
87 rvec_sub(ugwi_x[i], ugwi_x[j], ugwi_temp);
88 rvec_dec(ugwi_temp, ugwi_graph[i][j].r.as_vec());
89 if (norm(ugwi_temp) <= ugwi_epsi) {
102 void check_domains(long double cd_delta, int cd_frames, std::vector< std::vector< std::vector< node > > > &cd_graph) {
103 int cd_for1 = cd_graph.size(), cd_for2 = cd_graph[1].size();
104 for (int k = 0; k < cd_for1; k++) {
105 for (int i = 0; i < cd_for2; i++) {
106 for (int j = 0; j < cd_for2; j++) {
107 if (cd_graph[k][i][j].n >= cd_frames * cd_delta) {
108 cd_graph[k][i][j].yep = true;
111 cd_graph[k][i][j].yep = false;
118 void find_domain_sizes(std::vector< std::vector< std::vector< node > > > fds_graph, std::vector< std::vector< int > > &fds_domsizes) {
119 fds_domsizes.resize(fds_graph.size());
120 int fds_for1 = fds_graph.size(), fds_for2 = fds_graph[1].size();
121 for (int i = 0; i < fds_for1; i++) {
122 fds_domsizes[i].resize(fds_for2, 0);
123 for (int j = 0; j < fds_for2; j++) {
124 for (int k = 0; k < fds_for2; k++) {
125 if (fds_graph[i][j][k].yep) {
126 fds_domsizes[i][j]++;
133 void get_maxsized_domain(std::vector< int > &gmd_max_d, std::vector< std::vector< std::vector< node > > > gmd_graph, std::vector< std::vector< int > > gmd_domsizes) {
134 int gmd_number1 = 0, gmd_number2 = 0;
135 int gmd_for1 = gmd_domsizes.size(), gmd_for2 = gmd_domsizes[0].size(), gmd_for3 = gmd_graph[1][1].size();
136 for (int i = 0; i < gmd_for1; i++) {
137 for (int j = 0; j < gmd_for2; j++) {
138 if (gmd_domsizes[i][j] >= gmd_domsizes[gmd_number1][gmd_number2]) {
145 for (int i = 0; i < gmd_for3; i++) {
146 if (gmd_graph[gmd_number1][gmd_number2][i].yep) {
147 gmd_max_d.push_back(i);
152 void delete_domain_from_graph(std::vector< std::vector< std::vector< node > > > &ddf_graph, std::vector< int > ddf_domain) {
153 int ddfg_for1 = ddf_domain.size(), ddfg_for2 = ddf_graph.size(), ddfg_for3 = ddf_graph[1].size();
154 for (int i = 0; i < ddfg_for1; i++) {
155 for (int k = 0; k < ddfg_for2; k++) {
156 for (int j = 0; j < ddfg_for3; j++) {
157 if (ddf_graph[k][ddf_domain[i]][j].yep) {
158 ddf_graph[k][ddf_domain[i]][j].yep = false;
160 if (ddf_graph[k][j][ddf_domain[i]].yep) {
161 ddf_graph[k][j][ddf_domain[i]].yep = false;
168 bool check_domsizes(std::vector< std::vector< int > > cd_domsizes, int cd_domain_min_size) {
169 int cd_for1 = cd_domsizes.size(), cd_for2 = cd_domsizes[0].size();
170 for (int i = 0; i < cd_for1; i++) {
171 for (int j = 0; j < cd_for2; j++) {
172 if (cd_domsizes[i][j] >= cd_domain_min_size) {
180 void print_domains(std::vector< std::vector< int > > pd_domains) {
181 int pd_for1 = pd_domains.size(), pd_for2;
182 for (int i = 0; i < pd_for1; i++) {
183 std::cout << "domain " << i + 1 << "\n";
184 pd_for2 = pd_domains[i].size();
185 for (int j = 0; j < pd_for2; j++) {
186 std::cout << pd_domains[i][j] << " ";
193 * Class used to compute free volume in a simulations box.
195 * Inherits TrajectoryAnalysisModule and all functions from there.
196 * Does not implement any new functionality.
198 * \ingroup module_trajectoryanalysis
200 class Domains : public TrajectoryAnalysisModule
207 //! Set the options and setting
208 virtual void initOptions(IOptionsContainer *options,
209 TrajectoryAnalysisSettings *settings);
211 //! First routine called by the analysis framework
212 // virtual void initAnalysis(const t_trxframe &fr, t_pbc *pbc);
213 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
214 const TopologyInformation &top);
216 virtual void initAfterFirstFrame(const TrajectoryAnalysisSettings &settings,
217 const t_trxframe &fr);
219 //! Call for each frame of the trajectory
220 // virtual void analyzeFrame(const t_trxframe &fr, t_pbc *pbc);
221 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
222 TrajectoryAnalysisModuleData *pdata);
224 //! Last routine called by the analysis framework
225 // virtual void finishAnalysis(t_pbc *pbc);
226 virtual void finishAnalysis(int nframes);
228 //! Routine to write output, that is additional over the built-in
229 virtual void writeOutput();
233 std::vector< std::vector< std::vector< node > > > graph;
234 std::vector< std::vector< int > > domains;
235 std::vector< std::vector< int > > domsizes;
236 std::vector< int > index;
237 std::vector< int > numbers;
238 std::vector< std::vector < RVec > > trajectory;
241 int etalon_frame = 0; // should be selectable
242 int domain_min_size = 5; // should be selectable
243 const long double delta = 0.95; //0.95 // should be selectable
244 const long double epsi = 0.1; //0.3 колебания внутри домена // should be selectable
246 // Copy and assign disallowed by base.
249 Domains::Domains(): TrajectoryAnalysisModule()
258 Domains::initOptions(IOptionsContainer *options,
259 TrajectoryAnalysisSettings *settings)
261 static const char *const desc[] = {
262 "[THISMODULE] to be done"
264 // Add the descriptive text (program help text) to the options
265 settings->setHelpText(desc);
266 // Add option for selecting a subset of atoms
267 options->addOption(SelectionOption("select")
268 .store(&selec).required()
269 .description("Atoms that are considered as part of the excluded volume"));
270 // Control input settings
271 settings->setFlags(TrajectoryAnalysisSettings::efNoUserPBC);
272 settings->setPBC(true);
276 Domains::initAnalysis(const TrajectoryAnalysisSettings &settings,
277 const TopologyInformation &top)
279 domains_ePBC = top.ePBC();
283 Domains::initAfterFirstFrame(const TrajectoryAnalysisSettings &settings,
284 const t_trxframe &fr)
287 t_pbc *ppbc = settings.hasPBC() ? &pbc : NULL;
289 copy_mat(fr.box, boxx);
291 set_pbc(ppbc, domains_ePBC, boxx);
293 ConstArrayRef< int > atomind = selec.atomIndices();
295 for (ConstArrayRef<int>::iterator ai = atomind.begin(); (ai < atomind.end()); ai++) {
296 index.push_back(*ai);
298 trajectory.resize(frames + 1);
299 trajectory[frames].resize(selec.atomCount());
301 for (int i = 0; i < selec.atomCount(); i++) {
302 trajectory[frames][i] = fr.x[index[i]];
309 Domains::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
310 TrajectoryAnalysisModuleData *pdata)
312 trajectory.resize(frames + 1);
313 trajectory[frames].resize(index.size());
314 for (int i = 0; i < index.size(); i++) {
315 trajectory[frames][i] = fr.x[index[i]];
320 //domains -s '/home/toluk/Develop/samples/reca_rd/reca_rd.mono.tpr' -f '/home/toluk/Develop/samples/reca_rd/reca_rd.mono.xtc' -select 'name CA'
321 //domains -s '/home/toluk/Develop/samples/banana_phone/pgk.md.non-sol.tpr' -f '/home/toluk/Develop/samples/banana_phone/pgk.md.non-sol.10th.xtc' -select 'name CA'
324 Domains::finishAnalysis(int nframes)
327 int bone = index.size() - domain_min_size + 1;
330 rvec **traj, **etalon;
334 for (int i = 0; i < bone; i++) {
335 snew(w_rls[i], index.size());
336 for (int j = 0; j < index.size(); j++) {
337 if (j >= i && j <= i + domain_min_size - 1) {
346 for (int i = 0; i < bone; i++) {
347 snew(etalon[i], index.size());
348 for (int j = 0; j < index.size(); j++) {
349 copy_rvec(trajectory[etalon_frame][j].as_vec(), etalon[i][j]);
353 for (int i = 0; i < bone; i++) {
354 reset_x(index.size(), NULL, index.size(), NULL, etalon[i], w_rls[i]);
355 make_graph(index.size(), etalon[i], graph[i]);
358 std::chrono::time_point<std::chrono::system_clock> start1, end1;
359 start1 = std::chrono::system_clock::now();
361 for (int i = 1; i < frames; i++) {
362 for (int j = 0; j < bone; j++) {
364 snew(traj[j], index.size());
365 for (int k = 0; k < index.size(); k++) {
366 copy_rvec(trajectory[i][k].as_vec(), traj[j][k]);
371 #pragma omp for schedule(dynamic)
372 for (int j = 0; j < bone; j++) {
373 //#pragma omp ordered
375 reset_x(index.size(), NULL, index.size(), NULL, etalon[j], w_rls[j]);
376 reset_x(index.size(), NULL, index.size(), NULL, traj[j], w_rls[j]);
377 do_fit(index.size(), w_rls[j], etalon[j], traj[j]);
378 update_graph(graph[j], traj[j], epsi);
382 std::cout << i << " / " << frames << " processed\n";
384 end1 = std::chrono::system_clock::now();
385 int seconds = 0, minutes = 0, hours = 0;
386 seconds = std::chrono::duration_cast<std::chrono::seconds>(end1-start1).count();
387 seconds = (float)seconds * (float)( (float)(frames - i) / (float)i );
388 hours = seconds / 3600;
389 seconds -= hours * 3600;
390 minutes = seconds / 60;
392 std::cout << "foretold time: " << hours << " hour(s) " << minutes << " minute(s) " << seconds << "second(s)\n";
395 check_domains(delta, frames, graph);
396 find_domain_sizes(graph, domsizes);
397 std::vector< int > a;
399 while (check_domsizes(domsizes, domain_min_size)) {
400 domains.push_back(a);
401 get_maxsized_domain(domains.back(), graph, domsizes);
402 delete_domain_from_graph(graph, domains.back());
404 find_domain_sizes(graph, domsizes);
406 for (int i = 0; i < bone; i++) {
417 Domains::writeOutput()
419 print_domains(domains); // see function for details | numbers from index
420 std::cout << "\n END \n";
425 * The main function for the analysis template.
428 main(int argc, char *argv[])
430 return gmx::TrajectoryAnalysisCommandLineRunner::runAsMain<Domains>(argc, argv);