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41 * Implements gmx::analysismodules::Sasa.
43 * \author Teemu Murtola <teemu.murtola@gmail.com> (C++ conversion)
44 * \ingroup module_trajectoryanalysis
54 #include "gromacs/analysisdata/analysisdata.h"
55 #include "gromacs/analysisdata/modules/average.h"
56 #include "gromacs/analysisdata/modules/plot.h"
57 #include "gromacs/fileio/confio.h"
58 #include "gromacs/fileio/pdbio.h"
59 #include "gromacs/math/units.h"
60 #include "gromacs/math/vec.h"
61 #include "gromacs/options/basicoptions.h"
62 #include "gromacs/options/filenameoption.h"
63 #include "gromacs/options/ioptionscontainer.h"
64 #include "gromacs/pbcutil/pbc.h"
65 #include "gromacs/selection/selection.h"
66 #include "gromacs/selection/selectionoption.h"
67 #include "gromacs/topology/atomprop.h"
68 #include "gromacs/topology/symtab.h"
69 #include "gromacs/topology/topology.h"
70 #include "gromacs/trajectory/trajectoryframe.h"
71 #include "gromacs/trajectoryanalysis/analysismodule.h"
72 #include "gromacs/trajectoryanalysis/analysissettings.h"
73 #include "gromacs/trajectoryanalysis/topologyinformation.h"
74 #include "gromacs/utility/exceptions.h"
75 #include "gromacs/utility/futil.h"
76 #include "gromacs/utility/pleasecite.h"
77 #include "gromacs/utility/smalloc.h"
78 #include "gromacs/utility/stringutil.h"
79 #include "gromacs/utility/unique_cptr.h"
81 #include "surfacearea.h"
86 namespace analysismodules
92 //! \addtogroup module_trajectoryanalysis
95 //! Tracks information on two nearest neighbors of a single surface dot.
98 //! Index of the second nearest neighbor dot.
100 //! Index of the nearest neighbor dot.
102 //! Squared distance to `aa`.
104 //! Squared distance to `ab`.
109 * Updates nearest neighbor information for a surface dot.
111 * \param[in,out] c Nearest neighbor information array to update.
112 * \param[in] i Index in `c` to update.
113 * \param[in] j Index of the other surface dot to add to the array.
114 * \param[in] d2 Squared distance between `i` and `j`.
116 void add_rec(t_conect c[], int i, int j, real d2)
119 { // NOLINT bugprone-branch-clone
123 else if (c[i].ab == -1)
124 { // NOLINT bugprone-branch-clone
128 else if (d2 < c[i].d2a)
133 else if (d2 < c[i].d2b)
138 /* Swap them if necessary: a must be larger than b */
139 if (c[i].d2a < c[i].d2b)
151 * Adds CONECT records for surface dots.
153 * \param[in] fn PDB file to append the CONECT records to.
154 * \param[in] n Number of dots in `x`.
155 * \param[in] x Array of surface dot positions.
157 * Adds a CONECT record that connects each surface dot to its two nearest
158 * neighbors. The function is copied verbatim from the old gmx_sas.c
161 void do_conect(const char* fn, int n, rvec x[])
163 t_conect* c = nullptr;
165 fprintf(stderr, "Building CONECT records\n");
167 for (int i = 0; (i < n); i++)
169 c[i].aa = c[i].ab = -1;
172 for (int i = 0; (i < n); i++)
174 for (int j = i + 1; (j < n); j++)
177 rvec_sub(x[i], x[j], dx);
178 const real d2 = iprod(dx, dx);
179 add_rec(c, i, j, d2);
180 add_rec(c, j, i, d2);
183 FILE* fp = gmx_ffopen(fn, "a");
184 for (int i = 0; (i < n); i++)
186 if ((c[i].aa == -1) || (c[i].ab == -1))
188 fprintf(stderr, "Warning dot %d has no connections\n", i + 1);
190 fprintf(fp, "CONECT%5d%5d%5d\n", i + 1, c[i].aa + 1, c[i].ab + 1);
197 * Plots the surface into a PDB file, optionally including the original atoms.
199 void connolly_plot(const char* fn,
207 gmx_bool bIncludeSolute)
209 const char* const atomnm = "DOT";
210 const char* const resnm = "DOT";
211 const char* const title = "Connolly Dot Surface Generated by gmx sasa";
213 rvec* xnew = nullptr;
218 int r0 = atoms->nres;
219 srenew(atoms->atom, atoms->nr + ndots);
220 memset(&atoms->atom[i0], 0, sizeof(*atoms->atom) * ndots);
221 srenew(atoms->atomname, atoms->nr + ndots);
222 srenew(atoms->resinfo, r0 + 1);
223 atoms->atom[i0].resind = r0;
224 t_atoms_set_resinfo(atoms, i0, symtab, resnm, r0 + 1, ' ', 0, ' ');
225 if (atoms->pdbinfo != nullptr)
227 srenew(atoms->pdbinfo, atoms->nr + ndots);
229 snew(xnew, atoms->nr + ndots);
230 for (int i = 0; (i < atoms->nr); i++)
232 copy_rvec(x[i], xnew[i]);
235 for (int i = 0; (i < ndots); i++)
238 atoms->atomname[ii0] = put_symtab(symtab, atomnm);
239 atoms->atom[ii0].resind = r0;
240 xnew[ii0][XX] = dots[k++];
241 xnew[ii0][YY] = dots[k++];
242 xnew[ii0][ZZ] = dots[k++];
243 if (atoms->pdbinfo != nullptr)
245 atoms->pdbinfo[ii0].type = PdbRecordType::Atom;
246 atoms->pdbinfo[ii0].atomnr = ii0;
247 atoms->pdbinfo[ii0].bfac = 0.0;
248 atoms->pdbinfo[ii0].occup = 0.0;
251 atoms->nr = i0 + ndots;
252 atoms->nres = r0 + 1;
253 write_sto_conf(fn, title, atoms, xnew, nullptr, pbcType, const_cast<rvec*>(box));
260 init_t_atoms(&aaa, ndots, TRUE);
261 aaa.atom[0].resind = 0;
262 t_atoms_set_resinfo(&aaa, 0, symtab, resnm, 1, ' ', 0, ' ');
265 for (int i = 0; (i < ndots); i++)
268 aaa.atomname[ii0] = put_symtab(symtab, atomnm);
269 aaa.pdbinfo[ii0].type = PdbRecordType::Atom;
270 aaa.pdbinfo[ii0].atomnr = ii0;
271 aaa.atom[ii0].resind = 0;
272 xnew[ii0][XX] = dots[k++];
273 xnew[ii0][YY] = dots[k++];
274 xnew[ii0][ZZ] = dots[k++];
275 aaa.pdbinfo[ii0].bfac = 0.0;
276 aaa.pdbinfo[ii0].occup = 0.0;
279 write_sto_conf(fn, title, &aaa, xnew, nullptr, pbcType, const_cast<rvec*>(box));
280 do_conect(fn, ndots, xnew);
286 /********************************************************************
287 * Actual analysis module
291 * Implements `gmx sas` trajectory analysis module.
293 class Sasa : public TrajectoryAnalysisModule
298 void initOptions(IOptionsContainer* options, TrajectoryAnalysisSettings* settings) override;
299 void initAnalysis(const TrajectoryAnalysisSettings& settings, const TopologyInformation& top) override;
301 TrajectoryAnalysisModuleDataPointer startFrames(const AnalysisDataParallelOptions& opt,
302 const SelectionCollection& selections) override;
303 void analyzeFrame(int frnr, const t_trxframe& fr, t_pbc* pbc, TrajectoryAnalysisModuleData* pdata) override;
305 void finishAnalysis(int nframes) override;
306 void writeOutput() override;
310 * Surface areas as a function of time.
312 * First column is for the calculation group, and the rest for the
313 * output groups. This data is always produced.
317 * Per-atom surface areas as a function of time.
319 * Contains one data set for each column in `area_`.
320 * Each column corresponds to a selection position in `surfaceSel_`.
321 * This data is only produced if atom or residue areas have been
324 AnalysisData atomArea_;
326 * Per-residue surface areas as a function of time.
328 * Contains one data set for each column in `area_`.
329 * Each column corresponds to a distinct residue `surfaceSel_`.
330 * For example, if `surfaceSel_` selects residues 2, 5, and 7, there
331 * will be three columns here.
332 * This data is only produced if atom or residue areas have been
335 AnalysisData residueArea_;
337 * Free energy estimates as a function of time.
339 * Column layout is the same as for `area_`.
340 * This data is only produced if the output is requested.
342 AnalysisData dgSolv_;
344 * Total volume and density of the calculation group as a function of
347 * The first column is the volume and the second column is the density.
348 * This data is only produced if the output is requested.
350 AnalysisData volume_;
353 * The selection to calculate the surface for.
355 * Selection::originalId() and Selection::mappedId() store the mapping
356 * from the positions to the columns of `residueArea_`.
357 * The selection is computed with SelectionOption::dynamicMask(), i.e.,
358 * even in the presence of a dynamic selection, the number of returned
359 * positions is fixed, and SelectionPosition::selected() is used.
361 Selection surfaceSel_;
363 * List of optional additional output groups.
365 * Each of these must be a subset of the `surfaceSel_`.
366 * Selection::originalId() and Selection::mappedId() store the mapping
367 * from the positions to the corresponsing positions in `surfaceSel_`.
369 SelectionList outputSel_;
372 std::string fnAtomArea_;
373 std::string fnResidueArea_;
374 std::string fnDGSolv_;
375 std::string fnVolume_;
376 std::string fnConnolly_;
382 bool bIncludeSolute_;
384 //! Global topology corresponding to the input.
386 //! Per-atom data corresponding to the input.
388 //! Combined VdW and probe radii for each atom in the calculation group.
389 std::vector<real> radii_;
391 * Solvation free energy coefficients for each atom in the calculation
394 * Empty if the free energy output has not been requested.
396 std::vector<real> dgsFactor_;
397 //! Calculation algorithm.
398 SurfaceAreaCalculator calculator_;
400 // Copy and assign disallowed by base.
407 bIncludeSolute_(true),
412 registerAnalysisDataset(&area_, "area");
413 registerAnalysisDataset(&atomArea_, "atomarea");
414 registerAnalysisDataset(&residueArea_, "resarea");
415 registerAnalysisDataset(&dgSolv_, "dgsolv");
416 registerAnalysisDataset(&volume_, "volume");
419 void Sasa::initOptions(IOptionsContainer* options, TrajectoryAnalysisSettings* settings)
421 static const char* const desc[] = {
422 "[THISMODULE] computes solvent accessible surface areas.",
423 "See Eisenhaber F, Lijnzaad P, Argos P, Sander C, & Scharf M",
424 "(1995) J. Comput. Chem. 16, 273-284 for the algorithm used.",
425 "With [TT]-q[tt], the Connolly surface can be generated as well",
426 "in a [REF].pdb[ref] file where the nodes are represented as atoms",
427 "and the edges connecting the nearest nodes as CONECT records.",
428 "[TT]-odg[tt] allows for estimation of solvation free energies",
429 "from per-atom solvation energies per exposed surface area.[PAR]",
431 "The program requires a selection for the surface calculation to be",
432 "specified with [TT]-surface[tt]. This should always consist of all",
433 "non-solvent atoms in the system. The area of this group is always",
434 "calculated. Optionally, [TT]-output[tt] can specify additional",
435 "selections, which should be subsets of the calculation group.",
436 "The solvent-accessible areas for these groups are also extracted",
437 "from the full surface.[PAR]",
439 "The average and standard deviation of the area over the trajectory",
440 "can be calculated per residue and atom (options [TT]-or[tt] and",
441 "[TT]-oa[tt]).[PAR]",
442 //"In combination with the latter option an [REF].itp[ref] file can be",
443 //"generated (option [TT]-i[tt])",
444 //"which can be used to restrain surface atoms.[PAR]",
446 "With the [TT]-tv[tt] option the total volume and density of the",
447 "molecule can be computed. With [TT]-pbc[tt] (the default), you",
448 "must ensure that your molecule/surface group is not split across PBC.",
449 "Otherwise, you will get non-sensical results.",
450 "Please also consider whether the normal probe radius is appropriate",
451 "in this case or whether you would rather use, e.g., 0. It is good",
452 "to keep in mind that the results for volume and density are very",
453 "approximate. For example, in ice Ih, one can easily fit water molecules in the",
454 "pores which would yield a volume that is too low, and surface area and density",
455 "that are both too high."
458 settings->setHelpText(desc);
460 options->addOption(FileNameOption("o")
461 .filetype(OptionFileType::Plot)
465 .defaultBasename("area")
466 .description("Total area as a function of time"));
468 FileNameOption("odg")
469 .filetype(OptionFileType::Plot)
472 .defaultBasename("dgsolv")
473 .description("Estimated solvation free energy as a function of time"));
474 options->addOption(FileNameOption("or")
475 .filetype(OptionFileType::Plot)
477 .store(&fnResidueArea_)
478 .defaultBasename("resarea")
479 .description("Average area per residue"));
480 options->addOption(FileNameOption("oa")
481 .filetype(OptionFileType::Plot)
484 .defaultBasename("atomarea")
485 .description("Average area per atom"));
486 options->addOption(FileNameOption("tv")
487 .filetype(OptionFileType::Plot)
490 .defaultBasename("volume")
491 .description("Total volume and density as a function of time"));
492 options->addOption(FileNameOption("q")
493 .filetype(OptionFileType::PDB)
496 .defaultBasename("connolly")
497 .description("PDB file for Connolly surface"));
500 DoubleOption("probe").store(&solsize_).description("Radius of the solvent probe (nm)"));
501 options->addOption(IntegerOption("ndots").store(&ndots_).description(
502 "Number of dots per sphere, more dots means more accuracy"));
504 BooleanOption("prot").store(&bIncludeSolute_).description("Output the protein to the Connolly [REF].pdb[ref] file too"));
506 DoubleOption("dgs").store(&dgsDefault_).description("Default value for solvation free energy per area (kJ/mol/nm^2)"));
508 // Selections must select atoms for the VdW radii lookup to work.
509 // The calculation group uses dynamicMask() so that the coordinates
510 // match a static array of VdW radii.
511 options->addOption(SelectionOption("surface")
516 .description("Surface calculation selection"));
518 SelectionOption("output").storeVector(&outputSel_).onlySortedAtoms().multiValue().description("Output selection(s)"));
520 // Atom names etc. are required for the VdW radii lookup.
521 settings->setFlag(TrajectoryAnalysisSettings::efRequireTop);
524 void Sasa::initAnalysis(const TrajectoryAnalysisSettings& settings, const TopologyInformation& top)
527 atoms_ = top.copyAtoms();
529 // bITP = opt2bSet("-i", nfile, fnm);
530 const bool bResAt = !fnResidueArea_.empty() || !fnAtomArea_.empty(); // || bITP;
531 const bool bDGsol = !fnDGSolv_.empty();
536 fprintf(stderr, "Probe size too small, setting it to %g\n", solsize_);
541 fprintf(stderr, "Ndots too small, setting it to %d\n", ndots_);
544 please_cite(stderr, "Eisenhaber95");
548 if (!top.hasFullTopology())
550 GMX_THROW(InconsistentInputError(
551 "Cannot compute Delta G of solvation without a tpr file"));
555 if (strcmp(*(atoms_->atomtype[0]), "?") == 0)
557 GMX_THROW(InconsistentInputError(
558 "Your input tpr file is too old (does not contain atom types). Cannot not "
559 "compute Delta G of solvation"));
563 printf("Free energy of solvation predictions:\n");
564 please_cite(stdout, "Eisenberg86a");
569 // Now compute atomic radii including solvent probe size.
570 // Also, fetch solvation free energy coefficients and
571 // compute the residue indices that map the calculation atoms
572 // to the columns of residueArea_.
573 radii_.reserve(surfaceSel_.posCount());
576 dgsFactor_.reserve(surfaceSel_.posCount());
579 const int resCount = surfaceSel_.initOriginalIdsToGroup(top.mtop(), INDEX_RES);
581 // TODO: Not exception-safe, but nice solution would be to have a C++
582 // atom properties class...
585 ArrayRef<const int> atomIndices = surfaceSel_.atomIndices();
587 for (int i = 0; i < surfaceSel_.posCount(); i++)
589 const int ii = atomIndices[i];
590 const int resind = atoms_->atom[ii].resind;
592 if (!aps.setAtomProperty(epropVDW, *(atoms_->resinfo[resind].name), *(atoms_->atomname[ii]), &radius))
596 radii_.push_back(radius + solsize_);
600 if (!aps.setAtomProperty(
601 epropDGsol, *(atoms_->resinfo[resind].name), *(atoms_->atomtype[ii]), &dgsFactor))
603 dgsFactor = dgsDefault_;
605 dgsFactor_.push_back(dgsFactor);
610 fprintf(stderr, "WARNING: could not find a Van der Waals radius for %d atoms\n", ndefault);
613 // Pre-compute mapping from the output groups to the calculation group,
614 // and store it in the selection ID map for easy lookup.
615 for (size_t g = 0; g < outputSel_.size(); ++g)
617 ArrayRef<const int> outputIndices = outputSel_[g].atomIndices();
618 for (int i = 0, j = 0; i < outputSel_[g].posCount(); ++i)
620 while (j < surfaceSel_.posCount() && outputIndices[i] > atomIndices[j])
624 if (j == surfaceSel_.posCount() || outputIndices[i] != atomIndices[j])
626 const std::string message = formatString(
627 "Output selection '%s' is not a subset of "
628 "the surface selection (atom %d is the first "
629 "atom not in the surface selection)",
630 outputSel_[g].name(),
631 outputIndices[i] + 1);
632 GMX_THROW(InconsistentInputError(message));
634 outputSel_[g].setOriginalId(i, j);
638 calculator_.setDotCount(ndots_);
639 calculator_.setRadii(radii_);
641 // Initialize all the output data objects and initialize the output plotters.
643 area_.setColumnCount(0, 1 + outputSel_.size());
645 AnalysisDataPlotModulePointer plotm(new AnalysisDataPlotModule(settings.plotSettings()));
646 plotm->setFileName(fnArea_);
647 plotm->setTitle("Solvent Accessible Surface");
648 plotm->setXAxisIsTime();
649 plotm->setYLabel("Area (nm\\S2\\N)");
650 plotm->appendLegend("Total");
651 for (size_t i = 0; i < outputSel_.size(); ++i)
653 plotm->appendLegend(outputSel_[i].name());
655 area_.addModule(plotm);
660 atomArea_.setDataSetCount(1 + outputSel_.size());
661 residueArea_.setDataSetCount(1 + outputSel_.size());
662 for (size_t i = 0; i <= outputSel_.size(); ++i)
664 atomArea_.setColumnCount(i, surfaceSel_.posCount());
665 residueArea_.setColumnCount(i, resCount);
668 AnalysisDataAverageModulePointer avem(new AnalysisDataAverageModule);
669 for (int i = 0; i < surfaceSel_.posCount(); ++i)
671 avem->setXAxisValue(i, surfaceSel_.position(i).atomIndices()[0] + 1);
673 atomArea_.addModule(avem);
674 if (!fnAtomArea_.empty())
676 AnalysisDataPlotModulePointer plotm(new AnalysisDataPlotModule(settings.plotSettings()));
677 plotm->setFileName(fnAtomArea_);
678 plotm->setTitle("Area per atom over the trajectory");
679 plotm->setXLabel("Atom");
680 plotm->setXFormat(8, 0);
681 plotm->setYLabel("Area (nm\\S2\\N)");
682 plotm->setErrorsAsSeparateColumn(true);
683 plotm->appendLegend("Average (nm\\S2\\N)");
684 plotm->appendLegend("Standard deviation (nm\\S2\\N)");
685 avem->addModule(plotm);
689 AnalysisDataAverageModulePointer avem(new AnalysisDataAverageModule);
691 for (int i = 0; i < surfaceSel_.posCount(); ++i)
693 const int residueGroup = surfaceSel_.position(i).mappedId();
694 if (residueGroup >= nextRow)
696 GMX_ASSERT(residueGroup == nextRow,
697 "Inconsistent (non-uniformly increasing) residue grouping");
698 const int atomIndex = surfaceSel_.position(i).atomIndices()[0];
699 const int residueIndex = atoms_->atom[atomIndex].resind;
700 avem->setXAxisValue(nextRow, atoms_->resinfo[residueIndex].nr);
704 residueArea_.addModule(avem);
705 if (!fnResidueArea_.empty())
707 AnalysisDataPlotModulePointer plotm(new AnalysisDataPlotModule(settings.plotSettings()));
708 plotm->setFileName(fnResidueArea_);
709 plotm->setTitle("Area per residue over the trajectory");
710 plotm->setXLabel("Residue");
711 plotm->setXFormat(8, 0);
712 plotm->setYLabel("Area (nm\\S2\\N)");
713 plotm->setErrorsAsSeparateColumn(true);
714 plotm->appendLegend("Average (nm\\S2\\N)");
715 plotm->appendLegend("Standard deviation (nm\\S2\\N)");
716 avem->addModule(plotm);
721 if (!fnDGSolv_.empty())
723 dgSolv_.setColumnCount(0, 1 + outputSel_.size());
724 AnalysisDataPlotModulePointer plotm(new AnalysisDataPlotModule(settings.plotSettings()));
725 plotm->setFileName(fnDGSolv_);
726 plotm->setTitle("Free Energy of Solvation");
727 plotm->setXAxisIsTime();
728 plotm->setYLabel("D Gsolv");
729 plotm->appendLegend("Total");
730 for (size_t i = 0; i < outputSel_.size(); ++i)
732 plotm->appendLegend(outputSel_[i].name());
734 dgSolv_.addModule(plotm);
737 if (!fnVolume_.empty())
739 volume_.setColumnCount(0, 2);
740 AnalysisDataPlotModulePointer plotm(new AnalysisDataPlotModule(settings.plotSettings()));
741 plotm->setFileName(fnVolume_);
742 plotm->setTitle("Volume and Density");
743 plotm->setXAxisIsTime();
744 plotm->appendLegend("Volume (nm\\S3\\N)");
745 plotm->appendLegend("Density (g/l)");
746 volume_.addModule(plotm);
751 * Temporary memory for use within a single-frame calculation.
753 class SasaModuleData : public TrajectoryAnalysisModuleData
757 * Reserves memory for the frame-local data.
759 * `residueCount` will be zero if per-residue data is not being
762 SasaModuleData(TrajectoryAnalysisModule* module,
763 const AnalysisDataParallelOptions& opt,
764 const SelectionCollection& selections,
767 TrajectoryAnalysisModuleData(module, opt, selections)
769 index_.reserve(atomCount);
770 // If the calculation group is not dynamic, pre-calculate
771 // the index, since it is not going to change.
772 for (int i = 0; i < atomCount; ++i)
776 atomAreas_.resize(atomCount);
777 res_a_.resize(residueCount);
780 void finish() override { finishDataHandles(); }
782 //! Indices of the calculation selection positions selected for the frame.
783 std::vector<int> index_;
785 * Atom areas for each calculation selection position for the frame.
787 * One entry for each position in the calculation group.
788 * Values for atoms not selected are set to zero.
790 std::vector<real> atomAreas_;
792 * Working array to accumulate areas for each residue.
794 * One entry for each distinct residue in the calculation group;
795 * indices are not directly residue numbers or residue indices.
797 * This vector is empty if residue area calculations are not being
800 std::vector<real> res_a_;
803 TrajectoryAnalysisModuleDataPointer Sasa::startFrames(const AnalysisDataParallelOptions& opt,
804 const SelectionCollection& selections)
806 return TrajectoryAnalysisModuleDataPointer(new SasaModuleData(
807 this, opt, selections, surfaceSel_.posCount(), residueArea_.columnCount(0)));
811 * Helper method to compute the areas for a single selection.
813 * \param[in] surfaceSel The calculation selection.
814 * \param[in] sel The selection to compute the areas for (can be
815 * `surfaceSel` or one of the output selections).
816 * \param[in] atomAreas Atom areas for each position in `surfaceSel`.
817 * \param[in] dgsFactor Free energy coefficients for each position in
818 * `surfaceSel`. If empty, free energies are not calculated.
819 * \param[out] totalAreaOut Total area of `sel` (sum of atom areas it selects).
820 * \param[out] dgsolvOut Solvation free energy.
821 * Will be zero of `dgsFactor` is empty.
822 * \param atomAreaHandle Data handle to use for storing atom areas for `sel`.
823 * \param resAreaHandle Data handle to use for storing residue areas for `sel`.
824 * \param resAreaWork Work array for accumulating the residue areas.
825 * If empty, atom and residue areas are not calculated.
827 * `atomAreaHandle` and `resAreaHandle` are not used if `resAreaWork` is empty.
829 void computeAreas(const Selection& surfaceSel,
830 const Selection& sel,
831 const std::vector<real>& atomAreas,
832 const std::vector<real>& dgsFactor,
835 AnalysisDataHandle atomAreaHandle,
836 AnalysisDataHandle resAreaHandle,
837 std::vector<real>* resAreaWork)
839 const bool bResAt = !resAreaWork->empty();
840 const bool bDGsolv = !dgsFactor.empty();
846 std::fill(resAreaWork->begin(), resAreaWork->end(), 0.0_real);
848 for (int i = 0; i < sel.posCount(); ++i)
850 // Get the index of the atom in the calculation group.
851 // For the output groups, the mapping has been precalculated in
853 const int ii = (sel != surfaceSel ? sel.position(i).mappedId() : i);
854 if (!surfaceSel.position(ii).selected())
856 // For the calculation group, skip unselected atoms.
857 if (sel == surfaceSel)
861 GMX_THROW(InconsistentInputError(
862 "Output selection is not a subset of the surface selection"));
864 // Get the internal index of the matching residue.
865 // These have been precalculated in initAnalysis().
866 const int ri = surfaceSel.position(ii).mappedId();
867 const real atomArea = atomAreas[ii];
868 totalArea += atomArea;
871 atomAreaHandle.setPoint(ii, atomArea);
872 (*resAreaWork)[ri] += atomArea;
876 dgsolv += atomArea * dgsFactor[ii];
881 for (size_t i = 0; i < (*resAreaWork).size(); ++i)
883 resAreaHandle.setPoint(i, (*resAreaWork)[i]);
886 *totalAreaOut = totalArea;
890 void Sasa::analyzeFrame(int frnr, const t_trxframe& fr, t_pbc* pbc, TrajectoryAnalysisModuleData* pdata)
892 AnalysisDataHandle ah = pdata->dataHandle(area_);
893 AnalysisDataHandle dgh = pdata->dataHandle(dgSolv_);
894 AnalysisDataHandle aah = pdata->dataHandle(atomArea_);
895 AnalysisDataHandle rah = pdata->dataHandle(residueArea_);
896 AnalysisDataHandle vh = pdata->dataHandle(volume_);
897 const Selection& surfaceSel = pdata->parallelSelection(surfaceSel_);
898 const SelectionList& outputSel = pdata->parallelSelections(outputSel_);
899 SasaModuleData& frameData = *static_cast<SasaModuleData*>(pdata);
901 const bool bResAt = !frameData.res_a_.empty();
902 const bool bDGsol = !dgsFactor_.empty();
903 const bool bConnolly = (frnr == 0 && !fnConnolly_.empty());
905 // Update indices of selected atoms in the work array.
906 if (surfaceSel.isDynamic())
908 frameData.index_.clear();
909 for (int i = 0; i < surfaceSel.posCount(); ++i)
911 if (surfaceSel.position(i).selected())
913 frameData.index_.push_back(i);
918 // Determine what needs to be calculated.
920 if (bResAt || bDGsol || !outputSel.empty())
922 flag |= FLAG_ATOM_AREA;
928 if (volume_.columnCount() > 0)
933 // Do the low-level calculation.
934 // totarea and totvolume receive the values for the calculation group.
935 // area array contains the per-atom areas for the selected positions.
936 // surfacedots contains nsurfacedots entries, and contains the actual
940 real *area = nullptr, *surfacedots = nullptr;
941 int nsurfacedots = 0;
942 calculator_.calculate(surfaceSel.coordinates().data(),
944 frameData.index_.size(),
945 frameData.index_.data(),
952 // Unpack the atomwise areas into the frameData.atomAreas_ array for easier
953 // indexing in the case of dynamic surfaceSel.
956 if (surfaceSel.isDynamic())
958 std::fill(frameData.atomAreas_.begin(), frameData.atomAreas_.end(), 0.0_real);
959 for (size_t i = 0; i < frameData.index_.size(); ++i)
961 frameData.atomAreas_[frameData.index_[i]] = area[i];
966 std::copy(area, area + surfaceSel.posCount(), frameData.atomAreas_.begin());
970 const sfree_guard dotsGuard(surfacedots);
974 if (fr.natoms != mtop_->natoms)
977 InconsistentInputError("Connolly plot (-q) is only supported for trajectories "
978 "that contain all the atoms"));
980 // This is somewhat nasty, as it modifies the atoms and symtab
981 // structures. But since it is only used in the first frame, and no
982 // one else uses the topology after initialization, it may just work
983 // even with future parallelization.
984 connolly_plot(fnConnolly_.c_str(),
995 ah.startFrame(frnr, fr.time);
998 aah.startFrame(frnr, fr.time);
999 rah.startFrame(frnr, fr.time);
1003 dgh.startFrame(frnr, fr.time);
1006 ah.setPoint(0, totarea);
1010 if (bResAt || bDGsol)
1012 computeAreas(surfaceSel,
1014 frameData.atomAreas_,
1023 dgh.setPoint(0, dgsolv);
1026 for (size_t g = 0; g < outputSel.size(); ++g)
1030 aah.selectDataSet(g + 1);
1031 rah.selectDataSet(g + 1);
1033 computeAreas(surfaceSel,
1035 frameData.atomAreas_,
1042 ah.setPoint(g + 1, totalArea);
1045 dgh.setPoint(g + 1, dgsolv);
1063 for (int i = 0; i < surfaceSel.posCount(); ++i)
1065 totmass += surfaceSel.position(i).mass();
1067 const real density = totmass * gmx::c_amu / (totvolume * gmx::c_nano * gmx::c_nano * gmx::c_nano);
1068 vh.startFrame(frnr, fr.time);
1069 vh.setPoint(0, totvolume);
1070 vh.setPoint(1, density);
1075 void Sasa::finishAnalysis(int /*nframes*/) {}
1077 void Sasa::writeOutput() {}
1083 const char SasaInfo::name[] = "sasa";
1084 const char SasaInfo::shortDescription[] = "Compute solvent accessible surface area";
1086 TrajectoryAnalysisModulePointer SasaInfo::create()
1088 return TrajectoryAnalysisModulePointer(new Sasa);
1091 } // namespace analysismodules