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37 * Implements classes in plot.h.
39 * \ingroup module_analysisdata
40 * \author Teemu Murtola <teemu.murtola@gmail.com>
52 #include <boost/shared_ptr.hpp>
54 #include "gromacs/analysisdata/dataframe.h"
55 #include "gromacs/fileio/gmxfio.h"
56 #include "gromacs/fileio/xvgr.h"
57 #include "gromacs/legacyheaders/oenv.h"
58 #include "gromacs/math/vec.h"
59 #include "gromacs/options/basicoptions.h"
60 #include "gromacs/options/options.h"
61 #include "gromacs/options/timeunitmanager.h"
62 #include "gromacs/selection/selectioncollection.h"
63 #include "gromacs/utility/exceptions.h"
64 #include "gromacs/utility/gmxassert.h"
65 #include "gromacs/utility/programcontext.h"
66 #include "gromacs/utility/stringutil.h"
71 //! Enum values for plot formats.
72 const char *const g_plotFormats[] = {
73 "none", "xmgrace", "xmgr"
81 /********************************************************************
82 * AnalysisDataPlotSettings
85 AnalysisDataPlotSettings::AnalysisDataPlotSettings()
86 : selections_(NULL), timeUnit_(eTimeUnit_ps), plotFormat_(1)
91 AnalysisDataPlotSettings::setSelectionCollection(const SelectionCollection *selections)
93 selections_ = selections;
98 AnalysisDataPlotSettings::addOptions(Options *options)
100 options->addOption(StringOption("xvg").enumValue(g_plotFormats)
101 .defaultValue("xmgrace")
102 .storeEnumIndex(&plotFormat_)
103 .description("Plot formatting"));
107 /********************************************************************
108 * AbstractPlotModule::Impl
111 class AbstractPlotModule::Impl
114 explicit Impl(const AnalysisDataPlotSettings &settings);
119 AnalysisDataPlotSettings settings_;
120 std::string filename_;
125 bool bErrorsAsSeparateColumn_;
127 std::string subtitle_;
130 std::vector<std::string> legend_;
136 AbstractPlotModule::Impl::Impl(const AnalysisDataPlotSettings &settings)
137 : settings_(settings), fp_(NULL), bPlain_(false), bOmitX_(false),
138 bErrorsAsSeparateColumn_(false), xscale_(1.0)
140 strcpy(xformat_, "%11.3f");
141 strcpy(yformat_, " %8.3f");
144 AbstractPlotModule::Impl::~Impl()
151 AbstractPlotModule::Impl::closeFile()
168 /********************************************************************
172 AbstractPlotModule::AbstractPlotModule()
173 : impl_(new Impl(AnalysisDataPlotSettings()))
177 AbstractPlotModule::AbstractPlotModule(const AnalysisDataPlotSettings &settings)
178 : impl_(new Impl(settings))
183 AbstractPlotModule::~AbstractPlotModule()
189 AbstractPlotModule::setSettings(const AnalysisDataPlotSettings &settings)
191 impl_->settings_ = settings;
196 AbstractPlotModule::setFileName(const std::string &filename)
198 impl_->filename_ = filename;
203 AbstractPlotModule::setPlainOutput(bool bPlain)
205 impl_->bPlain_ = bPlain;
210 AbstractPlotModule::setErrorsAsSeparateColumn(bool bSeparate)
212 impl_->bErrorsAsSeparateColumn_ = bSeparate;
217 AbstractPlotModule::setOmitX(bool bOmitX)
219 impl_->bOmitX_ = bOmitX;
224 AbstractPlotModule::setTitle(const char *title)
226 impl_->title_ = title;
231 AbstractPlotModule::setSubtitle(const char *subtitle)
233 impl_->subtitle_ = subtitle;
238 AbstractPlotModule::setXLabel(const char *label)
240 impl_->xlabel_ = label;
245 AbstractPlotModule::setXAxisIsTime()
247 TimeUnitManager manager(impl_->settings_.timeUnit());
248 impl_->xlabel_ = formatString("Time (%s)", manager.timeUnitAsString());
249 impl_->xscale_ = manager.inverseTimeScaleFactor();
254 AbstractPlotModule::setYLabel(const char *label)
256 impl_->ylabel_ = label;
261 AbstractPlotModule::setLegend(int nsets, const char * const *setname)
263 impl_->legend_.reserve(impl_->legend_.size() + nsets);
264 for (int i = 0; i < nsets; ++i)
266 appendLegend(setname[i]);
272 AbstractPlotModule::appendLegend(const char *setname)
274 impl_->legend_.push_back(setname);
279 AbstractPlotModule::appendLegend(const std::string &setname)
281 impl_->legend_.push_back(setname);
286 AbstractPlotModule::setXFormat(int width, int precision, char format)
288 GMX_RELEASE_ASSERT(width >= 0 && precision >= 0
289 && width <= 99 && precision <= 99,
290 "Invalid width or precision");
291 GMX_RELEASE_ASSERT(strchr("eEfFgG", format) != NULL,
292 "Invalid format specifier");
293 sprintf(impl_->xformat_, "%%%d.%d%c", width, precision, format);
298 AbstractPlotModule::setYFormat(int width, int precision, char format)
300 GMX_RELEASE_ASSERT(width >= 0 && precision >= 0
301 && width <= 99 && precision <= 99,
302 "Invalid width or precision");
303 GMX_RELEASE_ASSERT(strchr("eEfFgG", format) != NULL,
304 "Invalid format specifier");
305 sprintf(impl_->yformat_, " %%%d.%d%c", width, precision, format);
310 AbstractPlotModule::flags() const
312 return efAllowMissing | efAllowMulticolumn | efAllowMultipoint
313 | efAllowMultipleDataSets;
318 AbstractPlotModule::dataStarted(AbstractAnalysisData * /* data */)
320 if (!impl_->filename_.empty())
324 impl_->fp_ = gmx_fio_fopen(impl_->filename_.c_str(), "w");
328 time_unit_t time_unit
329 = static_cast<time_unit_t>(impl_->settings_.timeUnit() + 1);
330 xvg_format_t xvg_format
331 = (impl_->settings_.plotFormat() > 0
332 ? static_cast<xvg_format_t>(impl_->settings_.plotFormat())
335 output_env_init(&oenv, getProgramContext(), time_unit, FALSE, xvg_format, 0);
336 boost::shared_ptr<output_env> oenvGuard(oenv, &output_env_done);
337 impl_->fp_ = xvgropen(impl_->filename_.c_str(), impl_->title_.c_str(),
338 impl_->xlabel_.c_str(), impl_->ylabel_.c_str(),
340 const SelectionCollection *selections
341 = impl_->settings_.selectionCollection();
342 if (selections != NULL)
344 selections->printXvgrInfo(impl_->fp_, oenv);
346 if (!impl_->subtitle_.empty())
348 xvgr_subtitle(impl_->fp_, impl_->subtitle_.c_str(), oenv);
350 if (output_env_get_print_xvgr_codes(oenv)
351 && !impl_->legend_.empty())
353 std::vector<const char *> legend;
354 legend.reserve(impl_->legend_.size());
355 for (size_t i = 0; i < impl_->legend_.size(); ++i)
357 legend.push_back(impl_->legend_[i].c_str());
359 xvgr_legend(impl_->fp_, legend.size(), &legend[0], oenv);
367 AbstractPlotModule::frameStarted(const AnalysisDataFrameHeader &frame)
375 std::fprintf(impl_->fp_, impl_->xformat_, frame.x() * impl_->xscale_);
381 AbstractPlotModule::frameFinished(const AnalysisDataFrameHeader & /*header*/)
387 std::fprintf(impl_->fp_, "\n");
392 AbstractPlotModule::dataFinished()
399 AbstractPlotModule::isFileOpen() const
401 return impl_->fp_ != NULL;
406 AbstractPlotModule::writeValue(const AnalysisDataValue &value) const
408 GMX_ASSERT(isFileOpen(), "File not opened, but write attempted");
409 const real y = value.isSet() ? value.value() : 0.0;
410 std::fprintf(impl_->fp_, impl_->yformat_, y);
411 if (impl_->bErrorsAsSeparateColumn_)
413 const real dy = value.isSet() ? value.error() : 0.0;
414 std::fprintf(impl_->fp_, impl_->yformat_, dy);
419 /********************************************************************
423 AnalysisDataPlotModule::AnalysisDataPlotModule()
427 AnalysisDataPlotModule::AnalysisDataPlotModule(
428 const AnalysisDataPlotSettings &settings)
429 : AbstractPlotModule(settings)
435 AnalysisDataPlotModule::pointsAdded(const AnalysisDataPointSetRef &points)
441 for (int i = 0; i < points.columnCount(); ++i)
443 writeValue(points.values()[i]);
448 /********************************************************************
449 * DataVectorPlotModule
452 AnalysisDataVectorPlotModule::AnalysisDataVectorPlotModule()
454 for (int i = 0; i < DIM; ++i)
458 bWrite_[DIM] = false;
462 AnalysisDataVectorPlotModule::AnalysisDataVectorPlotModule(
463 const AnalysisDataPlotSettings &settings)
464 : AbstractPlotModule(settings)
466 for (int i = 0; i < DIM; ++i)
470 bWrite_[DIM] = false;
475 AnalysisDataVectorPlotModule::setWriteX(bool bWrite)
477 bWrite_[XX] = bWrite;
482 AnalysisDataVectorPlotModule::setWriteY(bool bWrite)
484 bWrite_[YY] = bWrite;
489 AnalysisDataVectorPlotModule::setWriteZ(bool bWrite)
491 bWrite_[ZZ] = bWrite;
496 AnalysisDataVectorPlotModule::setWriteNorm(bool bWrite)
498 bWrite_[DIM] = bWrite;
503 AnalysisDataVectorPlotModule::setWriteMask(bool bWrite[DIM + 1])
505 for (int i = 0; i < DIM + 1; ++i)
507 bWrite_[i] = bWrite[i];
513 AnalysisDataVectorPlotModule::pointsAdded(const AnalysisDataPointSetRef &points)
515 if (points.firstColumn() % DIM != 0 || points.columnCount() % DIM != 0)
517 GMX_THROW(APIError("Partial data points"));
523 for (int i = 0; i < points.columnCount(); i += 3)
525 for (int d = 0; d < DIM; ++d)
529 writeValue(points.values()[i + d]);
534 const rvec y = { points.y(i), points.y(i + 1), points.y(i + 2) };
535 AnalysisDataValue value(norm(y));