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37 * Implements classes in plot.h.
39 * \ingroup module_analysisdata
40 * \author Teemu Murtola <teemu.murtola@gmail.com>
42 #include "gromacs/analysisdata/modules/plot.h"
50 #include <boost/shared_ptr.hpp>
52 #include "gromacs/legacyheaders/gmxfio.h"
53 #include "gromacs/legacyheaders/oenv.h"
54 #include "gromacs/legacyheaders/vec.h"
55 #include "gromacs/legacyheaders/xvgr.h"
57 #include "gromacs/options/basicoptions.h"
58 #include "gromacs/analysisdata/dataframe.h"
59 #include "gromacs/options/options.h"
60 #include "gromacs/options/timeunitmanager.h"
61 #include "gromacs/selection/selectioncollection.h"
62 #include "gromacs/utility/exceptions.h"
63 #include "gromacs/utility/gmxassert.h"
64 #include "gromacs/utility/stringutil.h"
69 //! Enum values for plot formats.
70 const char *const g_plotFormats[] = {
71 "none", "xmgrace", "xmgr"
79 /********************************************************************
80 * AnalysisDataPlotSettings
83 AnalysisDataPlotSettings::AnalysisDataPlotSettings()
84 : selections_(NULL), timeUnit_(eTimeUnit_ps), plotFormat_(1)
89 AnalysisDataPlotSettings::setSelectionCollection(const SelectionCollection *selections)
91 selections_ = selections;
96 AnalysisDataPlotSettings::addOptions(Options *options)
98 options->addOption(StringOption("xvg").enumValue(g_plotFormats)
99 .defaultValue("xmgrace")
100 .storeEnumIndex(&plotFormat_)
101 .description("Plot formatting"));
105 /********************************************************************
106 * AbstractPlotModule::Impl
109 class AbstractPlotModule::Impl
112 explicit Impl(const AnalysisDataPlotSettings &settings);
117 AnalysisDataPlotSettings settings_;
118 std::string filename_;
124 std::string subtitle_;
127 std::vector<std::string> legend_;
133 AbstractPlotModule::Impl::Impl(const AnalysisDataPlotSettings &settings)
134 : settings_(settings), fp_(NULL), bPlain_(false), gOmitX_(false),
137 strcpy(xformat_, "%11.3f");
138 strcpy(yformat_, " %8.3f");
141 AbstractPlotModule::Impl::~Impl()
148 AbstractPlotModule::Impl::closeFile()
165 /********************************************************************
169 AbstractPlotModule::AbstractPlotModule()
170 : impl_(new Impl(AnalysisDataPlotSettings()))
174 AbstractPlotModule::AbstractPlotModule(const AnalysisDataPlotSettings &settings)
175 : impl_(new Impl(settings))
180 AbstractPlotModule::~AbstractPlotModule()
186 AbstractPlotModule::setSettings(const AnalysisDataPlotSettings &settings)
188 impl_->settings_ = settings;
193 AbstractPlotModule::setFileName(const std::string &filename)
195 impl_->filename_ = filename;
200 AbstractPlotModule::setPlainOutput(bool bPlain)
202 impl_->bPlain_ = bPlain;
207 AbstractPlotModule::setOmitX(bool bOmitX)
209 impl_->gOmitX_ = bOmitX;
214 AbstractPlotModule::setTitle(const char *title)
216 impl_->title_ = title;
221 AbstractPlotModule::setSubtitle(const char *subtitle)
223 impl_->subtitle_ = subtitle;
228 AbstractPlotModule::setXLabel(const char *label)
230 impl_->xlabel_ = label;
235 AbstractPlotModule::setXAxisIsTime()
237 TimeUnitManager manager(impl_->settings_.timeUnit());
238 impl_->xlabel_ = formatString("Time (%s)", manager.timeUnitAsString());
239 impl_->xscale_ = manager.inverseTimeScaleFactor();
244 AbstractPlotModule::setYLabel(const char *label)
246 impl_->ylabel_ = label;
251 AbstractPlotModule::setLegend(int nsets, const char * const *setname)
253 impl_->legend_.reserve(impl_->legend_.size() + nsets);
254 for (int i = 0; i < nsets; ++i)
256 appendLegend(setname[i]);
262 AbstractPlotModule::appendLegend(const char *setname)
264 impl_->legend_.push_back(setname);
269 AbstractPlotModule::setXFormat(int width, int precision, char format)
271 GMX_RELEASE_ASSERT(width >= 0 && precision >= 0
272 && width <= 99 && precision <= 99,
273 "Invalid width or precision");
274 GMX_RELEASE_ASSERT(strchr("eEfFgG", format) != NULL,
275 "Invalid format specifier");
276 sprintf(impl_->xformat_, "%%%d.%d%c", width, precision, format);
281 AbstractPlotModule::setYFormat(int width, int precision, char format)
283 GMX_RELEASE_ASSERT(width >= 0 && precision >= 0
284 && width <= 99 && precision <= 99,
285 "Invalid width or precision");
286 GMX_RELEASE_ASSERT(strchr("eEfFgG", format) != NULL,
287 "Invalid format specifier");
288 sprintf(impl_->yformat_, " %%%d.%d%c", width, precision, format);
293 AbstractPlotModule::flags() const
295 return efAllowMulticolumn | efAllowMultipoint;
300 AbstractPlotModule::dataStarted(AbstractAnalysisData *data)
302 if (!impl_->filename_.empty())
306 impl_->fp_ = gmx_fio_fopen(impl_->filename_.c_str(), "w");
310 time_unit_t time_unit
311 = static_cast<time_unit_t>(impl_->settings_.timeUnit() + 1);
312 xvg_format_t xvg_format
313 = (impl_->settings_.plotFormat() > 0
314 ? static_cast<xvg_format_t>(impl_->settings_.plotFormat())
317 output_env_init(&oenv, 0, NULL, time_unit, FALSE, xvg_format, 0, 0);
318 boost::shared_ptr<output_env> oenvGuard(oenv, &output_env_done);
319 impl_->fp_ = xvgropen(impl_->filename_.c_str(), impl_->title_.c_str(),
320 impl_->xlabel_.c_str(), impl_->ylabel_.c_str(),
322 const SelectionCollection *selections
323 = impl_->settings_.selectionCollection();
324 if (selections != NULL)
326 selections->printXvgrInfo(impl_->fp_, oenv);
328 if (!impl_->subtitle_.empty())
330 xvgr_subtitle(impl_->fp_, impl_->subtitle_.c_str(), oenv);
332 if (output_env_get_print_xvgr_codes(oenv)
333 && !impl_->legend_.empty())
335 std::vector<const char *> legend;
336 legend.reserve(impl_->legend_.size());
337 for (size_t i = 0; i < impl_->legend_.size(); ++i)
339 legend.push_back(impl_->legend_[i].c_str());
341 xvgr_legend(impl_->fp_, legend.size(), &legend[0], oenv);
349 AbstractPlotModule::frameStarted(const AnalysisDataFrameHeader &frame)
357 std::fprintf(impl_->fp_, impl_->xformat_, frame.x() * impl_->xscale_);
363 AbstractPlotModule::frameFinished(const AnalysisDataFrameHeader & /*header*/)
369 std::fprintf(impl_->fp_, "\n");
374 AbstractPlotModule::dataFinished()
381 AbstractPlotModule::isFileOpen() const
383 return impl_->fp_ != NULL;
388 AbstractPlotModule::writeValue(real value) const
390 GMX_ASSERT(isFileOpen(), "File not opened, but write attempted");
391 std::fprintf(impl_->fp_, impl_->yformat_, value);
395 /********************************************************************
399 AnalysisDataPlotModule::AnalysisDataPlotModule()
403 AnalysisDataPlotModule::AnalysisDataPlotModule(
404 const AnalysisDataPlotSettings &settings)
405 : AbstractPlotModule(settings)
411 AnalysisDataPlotModule::pointsAdded(const AnalysisDataPointSetRef &points)
417 for (int i = 0; i < points.columnCount(); ++i)
419 writeValue(points.y(i));
424 /********************************************************************
425 * DataVectorPlotModule
428 AnalysisDataVectorPlotModule::AnalysisDataVectorPlotModule()
430 for (int i = 0; i < DIM; ++i)
434 bWrite_[DIM] = false;
438 AnalysisDataVectorPlotModule::AnalysisDataVectorPlotModule(
439 const AnalysisDataPlotSettings &settings)
440 : AbstractPlotModule(settings)
442 for (int i = 0; i < DIM; ++i)
446 bWrite_[DIM] = false;
451 AnalysisDataVectorPlotModule::setWriteX(bool bWrite)
453 bWrite_[XX] = bWrite;
458 AnalysisDataVectorPlotModule::setWriteY(bool bWrite)
460 bWrite_[YY] = bWrite;
465 AnalysisDataVectorPlotModule::setWriteZ(bool bWrite)
467 bWrite_[ZZ] = bWrite;
472 AnalysisDataVectorPlotModule::setWriteNorm(bool bWrite)
474 bWrite_[DIM] = bWrite;
479 AnalysisDataVectorPlotModule::setWriteMask(bool bWrite[DIM + 1])
481 for (int i = 0; i < DIM + 1; ++i)
483 bWrite_[i] = bWrite[i];
489 AnalysisDataVectorPlotModule::pointsAdded(const AnalysisDataPointSetRef &points)
491 if (points.firstColumn() % DIM != 0)
493 GMX_THROW(APIError("Partial data points"));
499 for (int i = 0; i < points.columnCount(); i += 3)
501 for (int d = 0; d < DIM; ++d)
505 writeValue(points.y(i + d));
510 rvec y = { points.y(i), points.y(i + 1), points.y(i + 2) };