Newer
Older
/*WIKI*
For powder samples, with no texture, the scattering consists only of rings. This algorithm reads a workspace and
an angle step, then generates a grouping file (.xml) and a par file (.par), by grouping detectors in intervals
i*step to (i+1)*step. The par file is required for saving in the NXSPE format, since Mantid does not correctly calculates
the correct angles for detector groups. It will contain average distances to the detector groups, and average scattering angles.
The x and y extents in the par file are radians(step)*distance and 0.01, and are not supposed to be accurate.
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
*WIKI*/
#include "MantidDataHandling/GenerateGroupingPowder.h"
#include "MantidKernel/System.h"
#include "MantidAPI/FileProperty.h"
#include "MantidKernel/BoundedValidator.h"
#include "Poco/DOM/Document.h"
#include "Poco/DOM/Element.h"
#include "Poco/DOM/Text.h"
#include "Poco/DOM/AutoPtr.h"
#include "Poco/DOM/DOMWriter.h"
#include "Poco/XML/XMLWriter.h"
#include <fstream>
using namespace Mantid::Kernel;
using namespace Mantid::API;
using namespace Poco::XML;
namespace Mantid
{
namespace DataHandling
{
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(GenerateGroupingPowder)
//----------------------------------------------------------------------------------------------
/** Constructor
*/
GenerateGroupingPowder::GenerateGroupingPowder()
{
}
//----------------------------------------------------------------------------------------------
/** Destructor
*/
GenerateGroupingPowder::~GenerateGroupingPowder()
{
}
//----------------------------------------------------------------------------------------------
/// Algorithm's name for identification. @see Algorithm::name
const std::string GenerateGroupingPowder::name() const { return "GenerateGroupingPowder";}
/// Algorithm's version for identification. @see Algorithm::version
int GenerateGroupingPowder::version() const { return 1;}
/// Algorithm's category for identification. @see Algorithm::category
const std::string GenerateGroupingPowder::category() const { return "DataHandling";}
//----------------------------------------------------------------------------------------------
/// Sets documentation strings for this algorithm
void GenerateGroupingPowder::initDocs()
{
this->setWikiSummary("Generate grouping by angles.");
this->setOptionalMessage("Generate grouping by angles.");
}
//----------------------------------------------------------------------------------------------
/** Initialize the algorithm's properties.
*/
void GenerateGroupingPowder::init()
{
declareProperty(new WorkspaceProperty<>("InputWorkspace","",Direction::Input), "An input workspace.");
auto positiveDouble = boost::make_shared<BoundedValidator<double> >();
positiveDouble->setLower(0.0);
declareProperty("AngleStep", -1.0 , positiveDouble,
"The angle step for grouping");
declareProperty(new FileProperty("GroupingFilename", "", FileProperty::Save, ".xml"),
"A grouping file that will be created. The corresponding .par file will be created as well.");
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
}
//----------------------------------------------------------------------------------------------
/** Execute the algorithm.
*/
void GenerateGroupingPowder::exec()
{
MatrixWorkspace_const_sptr input_ws = getProperty("InputWorkspace");
//check if workspace has an instrument. If not, throw an exception
Mantid::Geometry::Instrument_const_sptr instrument=input_ws->getInstrument();
std::vector<detid_t> dets=instrument->getDetectorIDs(true);
if (dets.empty())
{
throw std::invalid_argument("Workspace contains no detectors.");
}
double step=getProperty("AngleStep");
size_t numSteps=static_cast<size_t>(180./step+1);
std::vector<std::vector<detid_t> > groups(numSteps);
std::vector<double> twoThetaAverage(numSteps,0.),rAverage(numSteps,0.);
std::vector<detid_t>::iterator it;
for (it=dets.begin();it!=dets.end();++it)
{
double tt=instrument->getDetector(*it)->getTwoTheta(instrument->getSample()->getPos(),Kernel::V3D(0,0,1))*Geometry::rad2deg;
double r=instrument->getDetector(*it)->getDistance(*(instrument->getSample()));
size_t where=static_cast<size_t>(tt/step);
groups.at(where).push_back(*it);
twoThetaAverage.at(where)+=tt;
rAverage.at(where)+=r;
}
std::string XMLfilename = getProperty("GroupingFilename");
std::string PARfilename=XMLfilename;
PARfilename.replace(PARfilename.end()-3,PARfilename.end(),"par");
//XML
AutoPtr<Document> pDoc = new Document;
AutoPtr<Element> pRoot = pDoc->createElement("detector-grouping");
pDoc->appendChild(pRoot);
pRoot->setAttribute("instrument", instrument->getName());
size_t goodGroups(0);
for (size_t i=0;i<numSteps;++i)
{
size_t gSize=groups.at(i).size();
if(gSize>0)
{
++goodGroups;
std::stringstream spID,textvalue;
spID<<i;
AutoPtr<Element> pChildGroup = pDoc->createElement("group");
pChildGroup->setAttribute("ID", spID.str());
pRoot->appendChild(pChildGroup);
std::copy(groups.at(i).begin(),groups.at(i).end(), std::ostream_iterator<size_t>(textvalue,","));
std::string text=textvalue.str();
size_t found=text.rfind(",");
if (found!=std::string::npos)
{
text.erase(found,1);//erase the last comma
}
AutoPtr<Element> pDetid = pDoc->createElement("detids");
AutoPtr<Text> pText1 = pDoc->createTextNode(text);
pDetid->appendChild(pText1);
pChildGroup->appendChild(pDetid);
}
}
if(goodGroups==0)
{
g_log.error("Something terrible has happened: I cannot find any detectors with scattering angle between 0 and 180 degrees");
throw Exception::InstrumentDefinitionError("Detector scattering angles not between 0 and 180 degrees");
}
DOMWriter writer;
writer.setNewLine("\n");
writer.setOptions(XMLWriter::PRETTY_PRINT);
std::ofstream ofs(XMLfilename.c_str());
if (!ofs)
{
g_log.error("Unable to create file: " + XMLfilename);
throw Exception::FileError("Unable to create file: " , XMLfilename);
}
ofs << "<?xml version=\"1.0\"?>\n";
writer.writeNode(ofs, pDoc);
ofs.close();
// PAR file
std::ofstream outPAR_file(PARfilename.c_str());
if (!outPAR_file)
{
g_log.error("Unable to create file: " + PARfilename);
throw Exception::FileError("Unable to create file: " , PARfilename);
}
// Write the number of detectors to the file.
outPAR_file <<" "<< goodGroups << std::endl;
for (size_t i = 0; i < numSteps; ++i)
{
size_t gSize=groups.at(i).size();
if(gSize>0)
{
outPAR_file << std::fixed << std::setprecision(3);
outPAR_file.width(10);
outPAR_file <<rAverage.at(i)/static_cast<double>(gSize);
outPAR_file.width(10);
outPAR_file<< twoThetaAverage.at(i)/static_cast<double>(gSize);
outPAR_file.width(10);
outPAR_file << 0.;
outPAR_file.width(10);
outPAR_file << step*Geometry::deg2rad*rAverage.at(i)/static_cast<double>(gSize);
outPAR_file.width(10);
outPAR_file << 0.01;
outPAR_file.width(10);
outPAR_file <<(groups.at(i)).at(0) << std::endl;
}
}
// Close the file
outPAR_file.close();
}
} // namespace Mantid
} // namespace DataHandling