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
|
// --------------------------------------------------------------------------
// 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: Clemens Groepl $
// $Authors: Marc Sturm, Clemens Groepl, Steffen Sass $
// --------------------------------------------------------------------------
#include <OpenMS/ANALYSIS/MAPMATCHING/FeatureGroupingAlgorithmUnlabeled.h>
#include "FeatureLinkerBase.C"
using namespace OpenMS;
using namespace std;
//-------------------------------------------------------------
// Doxygen docu
//-------------------------------------------------------------
/**
@page TOPP_FeatureLinkerUnlabeled FeatureLinkerUnlabeled
@brief Groups corresponding features from multiple maps.
<CENTER>
<table>
<tr>
<td ALIGN = "center" BGCOLOR="#EBEBEB"> potential predecessor tools </td>
<td VALIGN="middle" ROWSPAN=4> \f$ \longrightarrow \f$ FeatureLinkerUnlabeled \f$ \longrightarrow \f$</td>
<td ALIGN = "center" BGCOLOR="#EBEBEB"> potential successor tools </td>
</tr>
<tr>
<td VALIGN="middle" ALIGN = "center" ROWSPAN=1> @ref TOPP_FeatureFinderCentroided @n (or another feature detection algorithm) </td>
<td VALIGN="middle" ALIGN = "center" ROWSPAN=1> @ref TOPP_ProteinQuantifier </td>
</tr>
<tr>
<td VALIGN="middle" ALIGN = "center" ROWSPAN=2> @ref TOPP_MapAlignerPoseClustering @n (or another map alignment algorithm) </td>
<td VALIGN="middle" ALIGN = "center" ROWSPAN=1> @ref TOPP_TextExporter </td>
</tr>
<tr>
<td VALIGN="middle" ALIGN = "center" ROWSPAN=1> @ref TOPP_SeedListGenerator </td>
</tr>
</table>
</CENTER>
This tool provides an algorithm for grouping corresponding features in multiple runs of label-free experiments. For more details and algorithm-specific parameters (set in the INI file) see "Detailed Description" in the @ref OpenMS::FeatureGroupingAlgorithmUnlabeled "algorithm documentation"
or the INI file table below.
FeatureLinkerUnlabeled takes several feature maps (featureXML files) and stores the corresponding features in a consensus map (consensusXML file). Feature maps can be created from MS experiments (peak data) using one of the FeatureFinder TOPP tools.
Advanced users can convert the consensusXML generated by this tool to EDTA using @subpage TOPP_FileConverter and plot the distribution of distances in RT (or m/z) between different input files (can be done in Excel).
The distribution should be Gaussian-like with very few points beyond the tails. Points far away from the Gaussian indicate a too wide tolerance. A Gaussian with its left/right tail trimmed indicates a too narrow tolerance.
@see @ref TOPP_FeatureLinkerUnlabeledQT @ref TOPP_FeatureLinkerLabeled
<B>The command line parameters of this tool are:</B>
@verbinclude TOPP_FeatureLinkerUnlabeled.cli
<B>INI file documentation of this tool:</B>
@htmlinclude TOPP_FeatureLinkerUnlabeled.html
*/
// We do not want this class to show up in the docu:
/// @cond TOPPCLASSES
class TOPPFeatureLinkerUnlabeled :
public TOPPFeatureLinkerBase
{
public:
TOPPFeatureLinkerUnlabeled() :
TOPPFeatureLinkerBase("FeatureLinkerUnlabeled", "Groups corresponding features from multiple maps.")
{
}
protected:
void registerOptionsAndFlags_()
{
TOPPFeatureLinkerBase::registerOptionsAndFlags_();
registerSubsection_("algorithm", "Algorithm parameters section");
}
Param getSubsectionDefaults_(const String & /*section*/) const
{
FeatureGroupingAlgorithmUnlabeled algo;
Param p = algo.getParameters();
return p;
}
ExitCodes main_(int, const char **)
{
FeatureGroupingAlgorithmUnlabeled * algorithm = new FeatureGroupingAlgorithmUnlabeled();
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
StringList ins;
ins = getStringList_("in");
String out = getStringOption_("out");
//-------------------------------------------------------------
// check for valid input
//-------------------------------------------------------------
// check if all input files have the correct type
FileTypes::Type file_type = FileHandler::getType(ins[0]);
for (Size i = 0; i < ins.size(); ++i)
{
if (FileHandler::getType(ins[i]) != file_type)
{
writeLog_("Error: All input files must be of the same type!");
return ILLEGAL_PARAMETERS;
}
}
//-------------------------------------------------------------
// set up algorithm
//-------------------------------------------------------------
Param algorithm_param = getParam_().copy("algorithm:", true);
writeDebug_("Used algorithm parameters", algorithm_param, 3);
algorithm->setParameters(algorithm_param);
Size reference_index(0);
//-------------------------------------------------------------
// perform grouping
//-------------------------------------------------------------
// load input
ConsensusMap out_map;
if (file_type == FileTypes::FEATUREXML)
{
// use map with highest number of features as reference:
Size max_count(0);
FeatureXMLFile f;
for (Size i = 0; i < ins.size(); ++i)
{
Size s = f.loadSize(ins[i]);
if (s > max_count)
{
max_count = s;
reference_index = i;
}
}
// Load reference map and input it to the algorithm
UInt64 ref_id;
Size ref_size;
std::vector<PeptideIdentification> ref_pepids;
std::vector<ProteinIdentification> ref_protids;
{
FeatureMap<> map_ref;
FeatureXMLFile f_fxml_tmp;
f_fxml_tmp.getOptions().setLoadConvexHull(false);
f_fxml_tmp.getOptions().setLoadSubordinates(false);
f_fxml_tmp.load(ins[reference_index], map_ref);
algorithm->setReference(reference_index, map_ref);
ref_id = map_ref.getUniqueId();
ref_size = map_ref.size();
ref_pepids = map_ref.getUnassignedPeptideIdentifications();
ref_protids = map_ref.getProteinIdentifications();
}
ConsensusMap dummy;
// go through all input files and add them to the result one by one
for (Size i = 0; i < ins.size(); ++i)
{
FeatureXMLFile f_fxml_tmp;
FeatureMap<> tmp_map;
f_fxml_tmp.getOptions().setLoadConvexHull(false);
f_fxml_tmp.getOptions().setLoadSubordinates(false);
f_fxml_tmp.load(ins[i], tmp_map);
if (i != reference_index)
{
algorithm->addToGroup(i, tmp_map);
// store some meta-data about the maps in the "dummy" object -> try to
// keep the same order as they were given in the input independent of
// which map is the reference.
dummy.getFileDescriptions()[i].filename = ins[i];
dummy.getFileDescriptions()[i].size = tmp_map.size();
dummy.getFileDescriptions()[i].unique_id = tmp_map.getUniqueId();
// add protein identifications to result map
dummy.getProteinIdentifications().insert(
dummy.getProteinIdentifications().end(),
tmp_map.getProteinIdentifications().begin(),
tmp_map.getProteinIdentifications().end());
// add unassigned peptide identifications to result map
dummy.getUnassignedPeptideIdentifications().insert(
dummy.getUnassignedPeptideIdentifications().end(),
tmp_map.getUnassignedPeptideIdentifications().begin(),
tmp_map.getUnassignedPeptideIdentifications().end());
}
else
{
// copy the meta-data from the refernce map
dummy.getFileDescriptions()[i].filename = ins[i];
dummy.getFileDescriptions()[i].size = ref_size;
dummy.getFileDescriptions()[i].unique_id = ref_id;
// add protein identifications to result map
dummy.getProteinIdentifications().insert(
dummy.getProteinIdentifications().end(),
ref_protids.begin(),
ref_protids.end());
// add unassigned peptide identifications to result map
dummy.getUnassignedPeptideIdentifications().insert(
dummy.getUnassignedPeptideIdentifications().end(),
ref_pepids.begin(),
ref_pepids.end());
}
}
// get the resulting map
out_map = algorithm->getResultMap();
//
// Copy back meta-data (Protein / Peptide ids / File descriptions)
//
// add protein identifications to result map
out_map.getProteinIdentifications().insert(
out_map.getProteinIdentifications().end(),
dummy.getProteinIdentifications().begin(),
dummy.getProteinIdentifications().end());
// add unassigned peptide identifications to result map
out_map.getUnassignedPeptideIdentifications().insert(
out_map.getUnassignedPeptideIdentifications().end(),
dummy.getUnassignedPeptideIdentifications().begin(),
dummy.getUnassignedPeptideIdentifications().end());
out_map.setFileDescriptions(dummy.getFileDescriptions());
// canonical ordering for checking the results, and the ids have no real meaning anyway
// the way this was done in DelaunayPairFinder and StablePairFinder
// -> the same ordering as FeatureGroupingAlgorithmUnlabeled::group applies!
out_map.sortByMZ();
out_map.updateRanges();
}
else
{
vector<ConsensusMap> maps(ins.size());
ConsensusXMLFile f;
for (Size i = 0; i < ins.size(); ++i)
{
f.load(ins[i], maps[i]);
}
// group
algorithm->FeatureGroupingAlgorithm::group(maps, out_map);
// set file descriptions:
bool keep_subelements = getFlag_("keep_subelements");
if (!keep_subelements)
{
for (Size i = 0; i < ins.size(); ++i)
{
out_map.getFileDescriptions()[i].filename = ins[i];
out_map.getFileDescriptions()[i].size = maps[i].size();
out_map.getFileDescriptions()[i].unique_id = maps[i].getUniqueId();
}
}
else
{
// components of the output map are not the input maps themselves, but
// the components of the input maps:
algorithm->transferSubelements(maps, out_map);
}
}
// assign unique ids
out_map.applyMemberFunction(&UniqueIdInterface::setUniqueId);
// annotate output with data processing info
addDataProcessing_(out_map, getProcessingInfo_(DataProcessing::FEATURE_GROUPING));
// write output
ConsensusXMLFile().store(out, out_map);
// some statistics
map<Size, UInt> num_consfeat_of_size;
for (ConsensusMap::const_iterator cmit = out_map.begin(); cmit != out_map.end(); ++cmit)
{
++num_consfeat_of_size[cmit->size()];
}
LOG_INFO << "Number of consensus features:" << endl;
for (map<Size, UInt>::reverse_iterator i = num_consfeat_of_size.rbegin(); i != num_consfeat_of_size.rend(); ++i)
{
LOG_INFO << " of size " << setw(2) << i->first << ": " << setw(6) << i->second << endl;
}
LOG_INFO << " total: " << setw(6) << out_map.size() << endl;
delete algorithm;
return EXECUTION_OK;
}
};
int main(int argc, const char ** argv)
{
TOPPFeatureLinkerUnlabeled tool;
return tool.main(argc, argv);
}
/// @endcond
|