2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2011,2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
37 * Implements gmx::analysismodules::Angle.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
50 #include "gromacs/analysisdata/analysisdata.h"
51 #include "gromacs/analysisdata/modules/average.h"
52 #include "gromacs/analysisdata/modules/histogram.h"
53 #include "gromacs/analysisdata/modules/plot.h"
54 #include "gromacs/fileio/trx.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/options/basicoptions.h"
57 #include "gromacs/options/filenameoption.h"
58 #include "gromacs/options/options.h"
59 #include "gromacs/pbcutil/pbc.h"
60 #include "gromacs/selection/selection.h"
61 #include "gromacs/selection/selectionoption.h"
62 #include "gromacs/trajectoryanalysis/analysissettings.h"
63 #include "gromacs/utility/arrayref.h"
64 #include "gromacs/utility/exceptions.h"
65 #include "gromacs/utility/gmxassert.h"
66 #include "gromacs/utility/stringutil.h"
71 namespace analysismodules
77 /********************************************************************
82 * Helper to encapsulate logic for looping over input selections.
84 * This class provides two-dimensional iteration:
85 * - Over _angle groups_, corresponding to an input selection. If the input
86 * selection list contains a single selection, that selection gets used
87 * for all angle groups.
88 * - Within a group, over _values_, each consisting of a fixed number of
89 * selection positions. If there is only a single value within a selection,
90 * that value is returned over and over again.
91 * This transparently provides the semantics of using a single selection/vector
92 * to compute angles against multiple selections/vectors as described in the
95 * This class isn't perferctly self-contained and requires the caller to know
96 * some of the internals to use it properly, but it serves its purpose for this
97 * single analysis tool by simplifying the loops.
98 * Some methods have also been tailored to allow the caller to use it a bit
101 * \ingroup module_trajectoryanalysis
103 class AnglePositionIterator
107 * Creates an iterator to loop over input selection positions.
109 * \param[in] selections List of selections.
110 * \param[in] posCountPerValue Number of selection positions that
111 * constitute a single value for the iteration.
113 * If \p selections is empty, and/or \p posCountPerValue is zero, the
114 * iterator can still be advanced and hasValue()/hasSingleValue()
115 * called, but values cannot be accessed.
117 AnglePositionIterator(const SelectionList &selections,
118 int posCountPerValue)
119 : selections_(selections), posCountPerValue_(posCountPerValue),
120 currentSelection_(0), nextPosition_(0)
124 //! Advances the iterator to the next group of angles.
127 if (selections_.size() > 1)
133 //! Advances the iterator to the next angle in the current group.
136 if (!hasSingleValue())
138 nextPosition_ += posCountPerValue_;
143 * Returns whether this iterator represents any values.
145 * If the return value is `false`, only nextGroup(), nextValue() and
146 * hasSingleValue() are allowed to be called.
148 bool hasValue() const
150 return !selections_.empty();
153 * Returns whether the current selection only contains a single value.
155 * Returns `false` if hasValue() returns false, which allows cutting
156 * some corners in consistency checks.
158 bool hasSingleValue() const
160 return hasValue() && currentSelection().posCount() == posCountPerValue_;
162 //! Returns whether the current selection is dynamic.
163 bool isDynamic() const
165 return currentSelection().isDynamic();
168 * Returns whether positions in the current value are either all
169 * selected or all unselected.
171 bool allValuesConsistentlySelected() const
173 if (posCountPerValue_ <= 1)
177 const bool bSelected = currentPosition(0).selected();
178 for (int i = 1; i < posCountPerValue_; ++i)
180 if (currentPosition(i).selected() != bSelected)
188 * Returns whether positions in the current value are selected.
190 * Only works reliably if allValuesConsistentlySelected() returns
193 bool currentValuesSelected() const
195 return selections_.empty() || currentPosition(0).selected();
198 //! Returns the currently active selection.
199 const Selection ¤tSelection() const
201 GMX_ASSERT(currentSelection_ < static_cast<int>(selections_.size()),
202 "Accessing an invalid selection");
203 return selections_[currentSelection_];
205 //! Returns the `i`th position for the current value.
206 SelectionPosition currentPosition(int i) const
208 return currentSelection().position(nextPosition_ + i);
211 * Extracts all coordinates corresponding to the current value.
213 * \param[out] x Array to which the positions are extracted.
215 * \p x should contain at minimum the number of positions per value
216 * passed to the constructor.
218 void getCurrentPositions(rvec x[]) const
220 GMX_ASSERT(posCountPerValue_ > 0,
221 "Accessing positions for an invalid angle type");
222 GMX_ASSERT(nextPosition_ + posCountPerValue_ <= currentSelection().posCount(),
223 "Accessing an invalid position");
224 for (int i = 0; i < posCountPerValue_; ++i)
226 copy_rvec(currentPosition(i).x(), x[i]);
231 const SelectionList &selections_;
232 const int posCountPerValue_;
233 int currentSelection_;
236 GMX_DISALLOW_COPY_AND_ASSIGN(AnglePositionIterator);
239 /********************************************************************
240 * Actual analysis module
243 class Angle : public TrajectoryAnalysisModule
249 virtual void initOptions(Options *options,
250 TrajectoryAnalysisSettings *settings);
251 virtual void optionsFinished(Options *options,
252 TrajectoryAnalysisSettings *settings);
253 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
254 const TopologyInformation &top);
256 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
257 TrajectoryAnalysisModuleData *pdata);
259 virtual void finishAnalysis(int nframes);
260 virtual void writeOutput();
263 void initFromSelections(const SelectionList &sel1,
264 const SelectionList &sel2);
265 void checkSelections(const SelectionList &sel1,
266 const SelectionList &sel2) const;
270 SelectionOptionInfo *sel1info_;
271 SelectionOptionInfo *sel2info_;
272 std::string fnAverage_;
274 std::string fnHistogram_;
280 AnalysisData angles_;
281 AnalysisDataFrameAverageModulePointer averageModule_;
282 AnalysisDataSimpleHistogramModulePointer histogramModule_;
284 std::vector<int> angleCount_;
287 // TODO: It is not possible to put rvec into a container.
288 std::vector<rvec *> vt0_;
290 // Copy and assign disallowed by base.
294 : TrajectoryAnalysisModule(AngleInfo::name, AngleInfo::shortDescription),
295 sel1info_(NULL), sel2info_(NULL), binWidth_(1.0), natoms1_(0), natoms2_(0)
297 averageModule_.reset(new AnalysisDataFrameAverageModule());
298 angles_.addModule(averageModule_);
299 histogramModule_.reset(new AnalysisDataSimpleHistogramModule());
300 angles_.addModule(histogramModule_);
302 registerAnalysisDataset(&angles_, "angle");
303 registerBasicDataset(averageModule_.get(), "average");
304 registerBasicDataset(&histogramModule_->averager(), "histogram");
310 for (size_t g = 0; g < vt0_.size(); ++g)
318 Angle::initOptions(Options *options, TrajectoryAnalysisSettings * /*settings*/)
320 static const char *const desc[] = {
321 "[THISMODULE] computes different types of angles between vectors.",
322 "It supports both vectors defined by two positions and normals of",
323 "planes defined by three positions.",
324 "The z axis or the local normal of a sphere can also be used as",
325 "one of the vectors.",
326 "There are also convenience options 'angle' and 'dihedral' for",
327 "calculating bond angles and dihedrals defined by three/four",
329 "The type of the angle is specified with [TT]-g1[tt] and [TT]-g2[tt].",
330 "If [TT]-g1[tt] is [TT]angle[tt] or [TT]dihedral[tt], [TT]-g2[tt]",
331 "should not be specified.",
332 "In this case, [TT]-group1[tt] should specify one or more selections,",
333 "and each should contain triplets or quartets of positions that define",
334 "the angles to be calculated.[PAR]",
335 "If [TT]-g1[tt] is [TT]vector[tt] or [TT]plane[tt], [TT]-group1[tt]",
336 "should specify selections that contain either pairs ([TT]vector[tt])",
337 "or triplets ([TT]plane[tt]) of positions. For vectors, the positions",
338 "set the endpoints of the vector, and for planes, the three positions",
339 "are used to calculate the normal of the plane. In both cases,",
340 "[TT]-g2[tt] specifies the other vector to use (see below).[PAR]",
341 "With [TT]-g2 vector[tt] or [TT]-g2 plane[tt], [TT]-group2[tt] should",
342 "specify another set of vectors. [TT]-group1[tt] and [TT]-group2[tt]",
343 "should specify the same number of selections. It is also allowed to",
344 "only have a single selection for one of the options, in which case",
345 "the same selection is used with each selection in the other group.",
346 "Similarly, for each selection in [TT]-group1[tt], the corresponding",
347 "selection in [TT]-group2[tt] should specify the same number of",
348 "vectors or a single vector. In the latter case, the angle is",
349 "calculated between that single vector and each vector from the other",
351 "With [TT]-g2 sphnorm[tt], each selection in [TT]-group2[tt] should",
352 "specify a single position that is the center of the sphere.",
353 "The second vector is calculated as the vector from the center to the",
354 "midpoint of the positions specified by [TT]-group1[tt].[PAR]",
355 "With [TT]-g2 z[tt], [TT]-group2[tt] is not necessary, and angles",
356 "between the first vectors and the positive Z axis are calculated.[PAR]",
357 "With [TT]-g2 t0[tt], [TT]-group2[tt] is not necessary, and angles",
358 "are calculated from the vectors as they are in the first frame.[PAR]",
359 "There are three options for output:",
360 "[TT]-oav[tt] writes an xvg file with the time and the average angle",
362 "[TT]-oall[tt] writes all the individual angles.",
363 "[TT]-oh[tt] writes a histogram of the angles. The bin width can be",
364 "set with [TT]-binw[tt].",
365 "For [TT]-oav[tt] and [TT]-oh[tt], separate average/histogram is",
366 "computed for each selection in [TT]-group1[tt]."
368 static const char *const cGroup1TypeEnum[] =
369 { "angle", "dihedral", "vector", "plane" };
370 static const char *const cGroup2TypeEnum[] =
371 { "none", "vector", "plane", "t0", "z", "sphnorm" };
373 options->setDescription(desc);
375 options->addOption(FileNameOption("oav").filetype(eftPlot).outputFile()
376 .store(&fnAverage_).defaultBasename("angaver")
377 .description("Average angles as a function of time"));
378 options->addOption(FileNameOption("oall").filetype(eftPlot).outputFile()
379 .store(&fnAll_).defaultBasename("angles")
380 .description("All angles as a function of time"));
381 options->addOption(FileNameOption("oh").filetype(eftPlot).outputFile()
382 .store(&fnHistogram_).defaultBasename("anghist")
383 .description("Histogram of the angles"));
385 options->addOption(StringOption("g1").enumValue(cGroup1TypeEnum)
386 .defaultEnumIndex(0).store(&g1type_)
387 .description("Type of analysis/first vector group"));
388 options->addOption(StringOption("g2").enumValue(cGroup2TypeEnum)
389 .defaultEnumIndex(0).store(&g2type_)
390 .description("Type of second vector group"));
391 options->addOption(DoubleOption("binw").store(&binWidth_)
392 .description("Binwidth for -oh in degrees"));
394 sel1info_ = options->addOption(SelectionOption("group1")
395 .required().dynamicMask().storeVector(&sel1_)
397 .description("First analysis/vector selection"));
398 sel2info_ = options->addOption(SelectionOption("group2")
399 .dynamicMask().storeVector(&sel2_)
401 .description("Second analysis/vector selection"));
406 Angle::optionsFinished(Options *options, TrajectoryAnalysisSettings * /* settings */)
408 const bool bSingle = (g1type_[0] == 'a' || g1type_[0] == 'd');
410 if (bSingle && g2type_[0] != 'n')
412 GMX_THROW(InconsistentInputError("Cannot use a second group (-g2) with "
413 "-g1 angle or dihedral"));
415 if (bSingle && options->isSet("group2"))
417 GMX_THROW(InconsistentInputError("Cannot provide a second selection "
418 "(-group2) with -g1 angle or dihedral"));
420 if (!bSingle && g2type_[0] == 'n')
422 GMX_THROW(InconsistentInputError("Should specify a second group (-g2) "
423 "if the first group is not an angle or a dihedral"));
426 // Set up the number of positions per angle.
429 case 'a': natoms1_ = 3; break;
430 case 'd': natoms1_ = 4; break;
431 case 'v': natoms1_ = 2; break;
432 case 'p': natoms1_ = 3; break;
434 GMX_THROW(InternalError("invalid -g1 value"));
438 case 'n': natoms2_ = 0; break;
439 case 'v': natoms2_ = 2; break;
440 case 'p': natoms2_ = 3; break;
441 case 't': natoms2_ = 0; break;
442 case 'z': natoms2_ = 0; break;
443 case 's': natoms2_ = 1; break;
445 GMX_THROW(InternalError("invalid -g2 value"));
447 if (natoms2_ == 0 && options->isSet("group2"))
449 GMX_THROW(InconsistentInputError("Cannot provide a second selection (-group2) with -g2 t0 or z"));
451 // TODO: If bSingle is not set, the second selection option should be
457 Angle::initFromSelections(const SelectionList &sel1,
458 const SelectionList &sel2)
460 const int angleGroups = std::max(sel1.size(), sel2.size());
461 const bool bHasSecondSelection = natoms2_ > 0;
463 if (bHasSecondSelection && sel1.size() != sel2.size()
464 && std::min(sel1.size(), sel2.size()) != 1)
466 GMX_THROW(InconsistentInputError(
467 "-group1 and -group2 should specify the same number of selections"));
470 AnglePositionIterator iter1(sel1, natoms1_);
471 AnglePositionIterator iter2(sel2, natoms2_);
472 for (int g = 0; g < angleGroups; ++g, iter1.nextGroup(), iter2.nextGroup())
474 const int posCount1 = iter1.currentSelection().posCount();
475 if (natoms1_ > 1 && posCount1 % natoms1_ != 0)
477 GMX_THROW(InconsistentInputError(formatString(
478 "Number of positions in selection %d in the first group not divisible by %d",
479 static_cast<int>(g + 1), natoms1_)));
481 const int angleCount1 = posCount1 / natoms1_;
482 int angleCount = angleCount1;
484 if (bHasSecondSelection)
486 const int posCount2 = iter2.currentSelection().posCount();
487 if (natoms2_ > 1 && posCount2 % natoms2_ != 0)
489 GMX_THROW(InconsistentInputError(formatString(
490 "Number of positions in selection %d in the second group not divisible by %d",
491 static_cast<int>(g + 1), natoms2_)));
493 if (g2type_[0] == 's' && posCount2 != 1)
495 GMX_THROW(InconsistentInputError(
496 "The second group should contain a single position with -g2 sphnorm"));
499 const int angleCount2 = posCount2 / natoms2_;
500 angleCount = std::max(angleCount1, angleCount2);
501 if (angleCount1 != angleCount2
502 && std::min(angleCount1, angleCount2) != 1)
504 GMX_THROW(InconsistentInputError(
505 "Number of vectors defined by the two groups are not the same"));
508 angleCount_.push_back(angleCount);
514 Angle::checkSelections(const SelectionList &sel1,
515 const SelectionList &sel2) const
517 AnglePositionIterator iter1(sel1, natoms1_);
518 AnglePositionIterator iter2(sel2, natoms2_);
519 for (size_t g = 0; g < angleCount_.size(); ++g, iter1.nextGroup(), iter2.nextGroup())
521 if (iter1.isDynamic() || (iter2.hasValue() && iter2.isDynamic()))
523 for (int n = 0; n < angleCount_[g]; ++n, iter1.nextValue(), iter2.nextValue())
526 if (!iter1.allValuesConsistentlySelected())
530 if (!iter2.allValuesConsistentlySelected())
534 if (angleCount_[g] > 1)
536 if (iter1.hasSingleValue() && !iter1.currentValuesSelected())
540 if (iter2.hasSingleValue() && !iter2.currentValuesSelected())
546 && (angleCount_[g] == 1
547 || (!iter1.hasSingleValue() && !iter2.hasSingleValue()))
548 && iter1.currentValuesSelected() != iter2.currentValuesSelected())
554 std::string message =
555 formatString("Dynamic selection %d does not select "
556 "a consistent set of angles over the frames",
557 static_cast<int>(g + 1));
558 GMX_THROW(InconsistentInputError(message));
567 Angle::initAnalysis(const TrajectoryAnalysisSettings &settings,
568 const TopologyInformation & /* top */)
570 initFromSelections(sel1_, sel2_);
572 // checkSelections() ensures that both selection lists have the same size.
573 angles_.setDataSetCount(angleCount_.size());
574 for (size_t i = 0; i < angleCount_.size(); ++i)
576 angles_.setColumnCount(i, angleCount_[i]);
578 double histogramMin = (g1type_ == "dihedral" ? -180.0 : 0);
579 histogramModule_->init(histogramFromRange(histogramMin, 180.0)
580 .binWidth(binWidth_).includeAll());
584 vt0_.resize(sel1_.size());
585 for (size_t g = 0; g < sel1_.size(); ++g)
587 vt0_[g] = new rvec[sel1_[g].posCount() / natoms1_];
591 if (!fnAverage_.empty())
593 AnalysisDataPlotModulePointer plotm(
594 new AnalysisDataPlotModule(settings.plotSettings()));
595 plotm->setFileName(fnAverage_);
596 plotm->setTitle("Average angle");
597 plotm->setXAxisIsTime();
598 plotm->setYLabel("Angle (degrees)");
599 // TODO: Consider adding information about the second selection,
600 // and/or a subtitle describing what kind of angle this is.
601 for (size_t g = 0; g < sel1_.size(); ++g)
603 plotm->appendLegend(sel1_[g].name());
605 averageModule_->addModule(plotm);
610 AnalysisDataPlotModulePointer plotm(
611 new AnalysisDataPlotModule(settings.plotSettings()));
612 plotm->setFileName(fnAll_);
613 plotm->setTitle("Angle");
614 plotm->setXAxisIsTime();
615 plotm->setYLabel("Angle (degrees)");
616 // TODO: Add legends? (there can be a massive amount of columns)
617 angles_.addModule(plotm);
620 if (!fnHistogram_.empty())
622 AnalysisDataPlotModulePointer plotm(
623 new AnalysisDataPlotModule(settings.plotSettings()));
624 plotm->setFileName(fnHistogram_);
625 plotm->setTitle("Angle histogram");
626 plotm->setXLabel("Angle (degrees)");
627 plotm->setYLabel("Probability");
628 // TODO: Consider adding information about the second selection,
629 // and/or a subtitle describing what kind of angle this is.
630 for (size_t g = 0; g < sel1_.size(); ++g)
632 plotm->appendLegend(sel1_[g].name());
634 histogramModule_->averager().addModule(plotm);
639 //! Helper method to calculate a vector from two or three positions.
641 calc_vec(int natoms, rvec x[], t_pbc *pbc, rvec xout, rvec cout)
648 pbc_dx(pbc, x[1], x[0], xout);
652 rvec_sub(x[1], x[0], xout);
654 svmul(0.5, xout, cout);
655 rvec_add(x[0], cout, cout);
662 pbc_dx(pbc, x[1], x[0], v1);
663 pbc_dx(pbc, x[2], x[0], v2);
667 rvec_sub(x[1], x[0], v1);
668 rvec_sub(x[2], x[0], v2);
671 rvec_add(x[0], x[1], cout);
672 rvec_add(cout, x[2], cout);
673 svmul(1.0/3.0, cout, cout);
677 GMX_RELEASE_ASSERT(false, "Incorrectly initialized number of atoms");
683 Angle::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
684 TrajectoryAnalysisModuleData *pdata)
686 AnalysisDataHandle dh = pdata->dataHandle(angles_);
687 const SelectionList &sel1 = pdata->parallelSelections(sel1_);
688 const SelectionList &sel2 = pdata->parallelSelections(sel2_);
690 checkSelections(sel1, sel2);
692 dh.startFrame(frnr, fr.time);
694 AnglePositionIterator iter1(sel1, natoms1_);
695 AnglePositionIterator iter2(sel2, natoms2_);
696 for (size_t g = 0; g < angleCount_.size(); ++g, iter1.nextGroup(), iter2.nextGroup())
708 copy_rvec(sel2_[g].position(0).x(), c2);
712 for (int n = 0; n < angleCount_[g]; ++n, iter1.nextValue(), iter2.nextValue())
716 // checkSelections() ensures that this reflects all the involved
718 const bool bPresent =
719 iter1.currentValuesSelected() && iter2.currentValuesSelected();
720 iter1.getCurrentPositions(x);
726 pbc_dx(pbc, x[0], x[1], v1);
727 pbc_dx(pbc, x[2], x[1], v2);
731 rvec_sub(x[0], x[1], v1);
732 rvec_sub(x[2], x[1], v2);
734 angle = gmx_angle(v1, v2);
741 pbc_dx(pbc, x[0], x[1], dx[0]);
742 pbc_dx(pbc, x[2], x[1], dx[1]);
743 pbc_dx(pbc, x[2], x[3], dx[2]);
747 rvec_sub(x[0], x[1], dx[0]);
748 rvec_sub(x[2], x[1], dx[1]);
749 rvec_sub(x[2], x[3], dx[2]);
751 cprod(dx[0], dx[1], v1);
752 cprod(dx[1], dx[2], v2);
753 angle = gmx_angle(v1, v2);
754 real ipr = iprod(dx[0], v2);
763 calc_vec(natoms1_, x, pbc, v1, c1);
768 iter2.getCurrentPositions(x);
769 calc_vec(natoms2_, x, pbc, v2, c2);
772 // FIXME: This is not parallelizable.
775 copy_rvec(v1, vt0_[g][n]);
777 copy_rvec(vt0_[g][n], v2);
780 c1[XX] = c1[YY] = 0.0;
785 pbc_dx(pbc, c1, c2, v2);
789 rvec_sub(c1, c2, v2);
793 GMX_THROW(InternalError("invalid -g2 value"));
795 angle = gmx_angle(v1, v2);
798 GMX_THROW(InternalError("invalid -g1 value"));
800 dh.setPoint(n, angle * RAD2DEG, bPresent);
808 Angle::finishAnalysis(int /*nframes*/)
810 AbstractAverageHistogram &averageHistogram = histogramModule_->averager();
811 averageHistogram.normalizeProbability();
812 averageHistogram.done();
823 const char AngleInfo::name[] = "gangle";
824 const char AngleInfo::shortDescription[] =
827 TrajectoryAnalysisModulePointer AngleInfo::create()
829 return TrajectoryAnalysisModulePointer(new Angle);
832 } // namespace analysismodules