1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437
|
// --------------------------------------------------------------------------
// OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2013.
//
// This software is released under a three-clause BSD license:
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
// * Neither the name of any author or any participating institution
// may be used to endorse or promote products derived from this software
// without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Clemens Groepl, Timo Sachsenberg$
// --------------------------------------------------------------------------
#include <OpenMS/config.h>
#include <OpenMS/FORMAT/MzMLFile.h>
#include <OpenMS/KERNEL/FeatureMap.h>
#include <OpenMS/MATH/MISC/BilinearInterpolation.h>
#include <OpenMS/APPLICATIONS/TOPPBase.h>
#include <OpenMS/VISUAL/MultiGradient.h>
#include <OpenMS/FILTERING/TRANSFORMERS/LinearResampler.h>
#include <OpenMS/FORMAT/FeatureXMLFile.h>
#include <QtGui/QImage>
#include <QtGui/QPainter>
using namespace OpenMS;
using namespace OpenMS::Math;
using namespace std;
//-------------------------------------------------------------
//Doxygen docu
//-------------------------------------------------------------
/**
@page UTILS_ImageCreator ImageCreator
@brief Transforms an LC-MS map into a png image.
The input is first resampled into a matrix using
bilinear forward resampling. Then the content of the matrix is written to
an image file. The output has a uniform spacing in both dimensions regardless
of the input.
<B>The command line parameters of this tool are:</B>
@verbinclude UTILS_ImageCreator.cli
<B>INI file documentation of this tool:</B>
@htmlinclude UTILS_ImageCreator.html
*/
// We do not want this class to show up in the docu:
/// @cond TOPPCLASSES
class TOPPImageCreator :
public TOPPBase
{
public:
TOPPImageCreator() :
TOPPBase("ImageCreator",
"Transforms an LC-MS map into an image.", false)
{
out_formats_ = StringList::create("png,jpg,bmp,tiff,ppm");
}
protected:
StringList out_formats_; //< valid output formats for image
void addPoint_(int x, int y, QImage & image, QColor color = Qt::black,
Size size = 2)
{
int h = image.height(), w = image.width();
vector<int> xs(1, x), ys(1, y);
if (size == 2)
{
int xtemp[] = {x - 1, x, x, x + 1};
int ytemp[] = {y, y - 1, y + 1, y};
xs = vector<int>(xtemp, xtemp + 4);
ys = vector<int>(ytemp, ytemp + 4);
}
else if (size == 3)
{
int xtemp[] = {x - 2, x - 1, x - 1, x, x, x + 1, x + 1, x + 2};
int ytemp[] = {y, y + 1, y - 1, y + 2, y - 2, y + 1, y - 1, y};
xs = vector<int>(xtemp, xtemp + 8);
ys = vector<int>(ytemp, ytemp + 8);
}
for (Size i = 0; i < xs.size(); ++i)
{
int xi = xs[i], yi = ys[i];
if ((xi > 0) && (xi < w) && (yi > 0) && (yi < h))
{
image.setPixel(xi, yi, color.rgb());
}
}
}
void addFeatureBox_(int lower_mz, int lower_rt, int upper_mz, int upper_rt, QImage & image, QColor color = Qt::black)
{
QPainter * painter = new QPainter(&image);
painter->setPen(color);
painter->drawRect(QRect(lower_rt, lower_mz, upper_rt - lower_rt, upper_mz - lower_mz));
delete painter;
}
void markMS2Locations_(MSExperiment<> & exp, QImage & image, bool transpose,
QColor color, Size size)
{
double xcoef = image.width(), ycoef = image.height();
if (transpose)
{
xcoef /= exp.getMaxRT() - exp.getMinRT();
ycoef /= exp.getMaxMZ() - exp.getMinMZ();
}
else
{
xcoef /= exp.getMaxMZ() - exp.getMinMZ();
ycoef /= exp.getMaxRT() - exp.getMinRT();
}
for (MSExperiment<>::Iterator spec_iter = exp.begin();
spec_iter != exp.end(); ++spec_iter)
{
if (spec_iter->getMSLevel() == 2)
{
double mz = spec_iter->getPrecursors()[0].getMZ();
double rt = exp.getPrecursorSpectrum(spec_iter)->getRT();
int x, y;
if (transpose)
{
x = int(xcoef * (rt - exp.getMinRT()));
y = int(ycoef * (exp.getMaxMZ() - mz));
}
else
{
x = int(xcoef * (mz - exp.getMinMZ()));
y = int(ycoef * (exp.getMaxRT() - rt));
}
addPoint_(x, y, image, color, size); //mark MS2
}
}
}
void markFeatureLocations_(FeatureMap<> & feature_map, MSExperiment<> & exp, QImage & image, bool transpose, QColor color)
{
double xcoef = image.width(), ycoef = image.height();
if (transpose)
{
xcoef /= exp.getMaxRT() - exp.getMinRT();
ycoef /= exp.getMaxMZ() - exp.getMinMZ();
}
else
{
xcoef /= exp.getMaxMZ() - exp.getMinMZ();
ycoef /= exp.getMaxRT() - exp.getMinRT();
}
for (FeatureMap<>::Iterator feat_iter = feature_map.begin();
feat_iter != feature_map.end(); ++feat_iter)
{
const ConvexHull2D convex_hull = feat_iter->getConvexHull();
DBoundingBox<2> box = convex_hull.getBoundingBox();
DoubleReal rt = feat_iter->getRT();
DoubleReal mz = feat_iter->getMZ();
double lower_mz = box.minY();
double lower_rt = box.minX();
double upper_mz = box.maxY();
double upper_rt = box.maxX();
int lx, ly, ux, uy, cx, cy;
if (transpose)
{
lx = int(xcoef * (lower_rt - exp.getMinRT()));
ly = int(ycoef * (exp.getMaxMZ() - lower_mz));
ux = int(xcoef * (upper_rt - exp.getMinRT()));
uy = int(ycoef * (exp.getMaxMZ() - upper_mz));
cx = int(xcoef * (rt - exp.getMinRT()));
cy = int(ycoef * (mz - lower_mz));
}
else
{
lx = int(xcoef * (lower_mz - exp.getMinMZ()));
ly = int(ycoef * (exp.getMaxRT() - lower_rt));
ux = int(xcoef * (upper_mz - exp.getMinMZ()));
uy = int(ycoef * (exp.getMaxRT() - upper_rt));
cx = int(xcoef * (mz - exp.getMinMZ()));
cy = int(ycoef * (exp.getMaxRT() - rt));
}
addFeatureBox_(ly, lx, uy, ux, image, color);
addPoint_(cx, cy, image, Qt::black); // mark center
}
}
void registerOptionsAndFlags_()
{
registerInputFile_("in", "<file>", "", "input file ");
setValidFormats_("in", StringList::create("mzML"));
registerInputFile_("in_featureXML", "<file>", "", "input file ", false);
setValidFormats_("in_featureXML", StringList::create("featureXML"));
registerOutputFile_("out", "<file>", "", "output file");
setValidFormats_("out", out_formats_, false);
registerStringOption_("out_type", "<file type>", "", "The image format. Set this if you want to force a format not reflected by the 'out' filename.", false);
setValidStrings_("out_type", out_formats_);
registerIntOption_("width", "<number>", 1024, "Number of pixels in m/z dimension.\nIf 0, one pixel per Th.", false);
setMinInt_("width", 0);
registerIntOption_("height", "<number>", 1024, "Number of pixels in RT dimension.\nIf 0, one pixel per spectrum.", false);
setMinInt_("height", 0);
registerStringOption_("background_color", "<color>", "#FFFFFF", "Background color e.g.: \"#FF0000\" to choose red as background color", false);
registerStringOption_("feature_color", "<color>", "#000000", "Feature color e.g.: \"#00FF00\" to choose green as feature color", false);
registerStringOption_("gradient", "<gradient>", "", "Intensity gradient that defines colors for the range between 0 and 100.\n"
"Example: '0,#FFFFFF;50,#FF0000;100,#000000'", false);
registerDoubleOption_("max_intensity", "<int>", 0, "Maximum peak intensity used to determine range for colors.\n"
"If 0, this is determined from the data.", false);
registerFlag_("log_intensity", "Apply logarithm to intensity values");
registerFlag_("transpose", "flag to transpose the resampled matrix (RT vs. m/z).\n"
"Per default, dimensions run bottom-up in RT and left-right in m/z.");
registerFlag_("precursors", "Mark locations of MS2 precursors.\n");
registerStringOption_("precursor_color", "<color>", "#000000", "Color for precursor marks (color code or word, e.g. 'black') (requires 'precursors' flag to be active)", false);
registerIntOption_("precursor_size", "<number>", 2,
"Size of the precursor marks (requires 'precursors' flag to be active)", false);
setMinInt_("precursor_size", 1);
setMaxInt_("precursor_size", 3);
}
ExitCodes main_(int, const char **)
{
//----------------------------------------------------------------
// load data
//----------------------------------------------------------------
String in = getStringOption_("in");
String in_featureXML = getStringOption_("in_featureXML");
String out = getStringOption_("out");
String format = getStringOption_("out_type");
if (format.trim() == "") // get from filename
{
try
{
format = out.suffix('.');
}
catch (Exception::ElementNotFound & /*e*/)
{
format = "nosuffix";
}
out_formats_.toUpper();
if (!out_formats_.contains(format.toUpper()))
{
LOG_ERROR << "No explicit image output format was provided via 'out_type', and the suffix ('" << format << "') does not resemble a valid type. Please fix one of them." << std::endl;
return ILLEGAL_PARAMETERS;
}
}
MSExperiment<> exp;
MzMLFile f;
f.setLogType(log_type_);
f.load(in, exp);
exp.updateRanges(1);
SignedSize rows = getIntOption_("height");
if (rows == 0)
{
rows = exp.size();
}
if (rows <= 0)
{
writeLog_("Error: Zero rows is not possible.");
return ILLEGAL_PARAMETERS;
}
SignedSize cols = getIntOption_("width");
if (cols == 0)
{
cols = UInt(ceil(exp.getMaxMZ() - exp.getMinMZ()));
}
if (cols <= 0)
{
writeLog_("Error: Zero columns is not possible.");
return ILLEGAL_PARAMETERS;
}
//----------------------------------------------------------------
//Do the actual resampling
BilinearInterpolation<DoubleReal, DoubleReal> bilip;
bilip.getData().resize(rows, cols);
if (!getFlag_("transpose"))
{
// scans run bottom-up:
bilip.setMapping_0(0, exp.getMaxRT(), rows - 1, exp.getMinRT());
// peaks run left-right:
bilip.setMapping_1(0, exp.getMinMZ(), cols - 1, exp.getMaxMZ());
for (MSExperiment<>::Iterator spec_iter = exp.begin();
spec_iter != exp.end(); ++spec_iter)
{
if (spec_iter->getMSLevel() != 1) continue;
for (MSExperiment<>::SpectrumType::ConstIterator peak1_iter =
spec_iter->begin(); peak1_iter != spec_iter->end();
++peak1_iter)
{
bilip.addValue(spec_iter->getRT(), peak1_iter->getMZ(),
peak1_iter->getIntensity());
}
}
}
else // transpose
{
// spectra run bottom-up:
bilip.setMapping_0(0, exp.getMaxMZ(), rows - 1, exp.getMinMZ());
// scans run left-right:
bilip.setMapping_1(0, exp.getMinRT(), cols - 1, exp.getMaxRT());
for (MSExperiment<>::Iterator spec_iter = exp.begin();
spec_iter != exp.end(); ++spec_iter)
{
if (spec_iter->getMSLevel() != 1) continue;
for (MSExperiment<>::SpectrumType::ConstIterator peak1_iter =
spec_iter->begin(); peak1_iter != spec_iter->end();
++peak1_iter)
{
bilip.addValue(peak1_iter->getMZ(), spec_iter->getRT(),
peak1_iter->getIntensity());
}
}
}
//----------------------------------------------------------------
//create and store image
int scans = (int) bilip.getData().sizePair().first;
int peaks = (int) bilip.getData().sizePair().second;
MultiGradient gradient;
String gradient_str = getStringOption_("gradient");
if (gradient_str != "")
{
gradient.fromString(String("Linear|") + gradient_str);
}
else
{
gradient.fromString("Linear|0,#FFFFFF;2,#FFFF00;11,#FFAA00;32,#FF0000;55,#AA00FF;78,#5500FF;100,#000000");
}
bool use_log = getFlag_("log_intensity");
writeDebug_("log_intensity: " + String(use_log), 1);
QImage image(peaks, scans, QImage::Format_RGB32);
string s = getStringOption_("background_color");
QColor background_color(s.c_str());
string feature_color_string = getStringOption_("feature_color");
QColor feature_color(feature_color_string.c_str());
QPainter * painter = new QPainter(&image);
painter->setPen(background_color);
painter->fillRect(0, 0, peaks, scans, Qt::SolidPattern);
delete painter;
DoubleReal factor = getDoubleOption_("max_intensity");
if (factor == 0)
{
factor = (*std::max_element(bilip.getData().begin(), bilip.getData().end()));
}
// logarithmize max. intensity as well:
if (use_log) factor = std::log(factor);
factor /= 100.0;
for (int i = 0; i < scans; ++i)
{
for (int j = 0; j < peaks; ++j)
{
double value = bilip.getData().getValue(i, j);
if (use_log) value = std::log(value);
if (value > 1e-4)
{
image.setPixel(j, i, gradient.interpolatedColorAt(value / factor).rgb());
}
else
{
image.setPixel(j, i, background_color.rgb());
}
}
}
if (getFlag_("precursors"))
{
markMS2Locations_(exp, image, getFlag_("transpose"),
getStringOption_("precursor_color").toQString(),
Size(getIntOption_("precursor_size")));
}
if (!in_featureXML.empty())
{
FeatureMap<> feature_map;
FeatureXMLFile ff;
ff.load(in_featureXML, feature_map);
markFeatureLocations_(feature_map, exp, image, getFlag_("transpose"), feature_color);
}
if (image.save(out.toQString(), format.c_str())) return EXECUTION_OK;
else return CANNOT_WRITE_OUTPUT_FILE;
}
};
int main(int argc, const char ** argv)
{
TOPPImageCreator tool;
return tool.main(argc, argv);
}
/// @endcond
|