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Refs #4693 sixth column should be incremented by bank number
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@VickieLynch
VickieLynch committed Feb 11, 2012
1 parent 85dca41 commit 538eba4
Showing 1 changed file with 51 additions and 81 deletions.
132 changes: 51 additions & 81 deletions Code/Mantid/Framework/Crystal/src/SaveHKL.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -105,7 +105,7 @@ namespace Crystal
// Sequence and run number
int seqNum = 1;
int firstrun = 0;
int runold = -1;
int bankold = -1;

std::fstream out;
bool append = getProperty("AppendFile");
Expand All @@ -125,114 +125,84 @@ namespace Crystal
out.open( filename.c_str(), std::ios::out);
}

// We must sort the peaks first by run, then bank #, and save the list of workspace indices of it
typedef std::map<int, std::vector<size_t> > bankMap_t;
typedef std::map<int, bankMap_t> runMap_t;
std::set<int> uniqueBanks;
runMap_t runMap;
// We must sort the peaks first by bank #, and then by hkl
std::vector< std::pair<std::string, bool> > criteria;
criteria.push_back( std::pair<std::string, bool>("BankName", true) );
criteria.push_back( std::pair<std::string, bool>("H", true) );
criteria.push_back( std::pair<std::string, bool>("K", true) );
criteria.push_back( std::pair<std::string, bool>("L", true) );
ws->sort(criteria);

for (size_t i=0; i < peaks.size(); ++i)
// ============================== Save all Peaks =========================================

// Go through each peak at this run / bank
for (int wi=0; wi < ws->getNumberPeaks(); wi++)
{
Peak & p = peaks[i];

Peak & p = peaks[wi];
if (p.getIntensity() == 0.0 || boost::math::isnan(p.getIntensity()) ||
boost::math::isnan(p.getSigmaIntensity())) continue;
int run = p.getRunNumber();
int bank = 0;
std::string bankName = p.getBankName();
if (bankName.size() <= 4)
{
g_log.information() << "Could not interpret bank number of peak " << i << "(" << bankName << ")\n";
g_log.information() << "Could not interpret bank number of peak " << wi << "(" << bankName << ")\n";
continue;
}
// Take out the "bank" part of the bank name and convert to an int
bankName = bankName.substr(4, bankName.size()-4);
Strings::convert(bankName, bank);

// Save in the map
runMap[run][bank].push_back(i);
// Track unique bank numbers
uniqueBanks.insert(bank);
}

double tbar = 0;

// Two-theta = polar angle = scattering angle = between +Z vector and the scattered beam
double scattering = p.getScattering();
double lambda = p.getWavelength();
double dsp = p.getDSpacing();
double transmission = absor_sphere(scattering, lambda, tbar);
if(dsp < dMin || lambda < wlMin || lambda > wlMax) continue;

// ============================== Save all Peaks =========================================
// Anvred write from Art Schultz
//hklFile.write('%4d%4d%4d%8.2f%8.2f%4d%8.4f%7.4f%7d%7d%7.4f%4d%9.5f%9.4f\n'
// % (H, K, L, FSQ, SIGFSQ, hstnum, WL, TBAR, CURHST, SEQNUM, TRANSMISSION, DN, TWOTH, DSP))
// HKL is flipped by -1 due to different q convention in ISAW vs mantid.
if (p.getH() == 0 && p.getK() == 0 && p.getL() == 0) continue;
out << std::setw( 4 ) << Utils::round(-p.getH())
<< std::setw( 4 ) << Utils::round(-p.getK())
<< std::setw( 4 ) << Utils::round(-p.getL());

// Go in order of run numbers
runMap_t::iterator runMap_it;
for (runMap_it = runMap.begin(); runMap_it != runMap.end(); ++runMap_it)
{
// Start of a new run
int run = runMap_it->first;
bankMap_t & bankMap = runMap_it->second;
// SHELX can read data without the space between the l and intensity
out << std::setw( 8 ) << std::fixed << std::setprecision( 2 ) << scaleFactor*p.getIntensity();

bankMap_t::iterator bankMap_it;
for (bankMap_it = bankMap.begin(); bankMap_it != bankMap.end(); ++bankMap_it)
{
// Start of a new bank.
int bank = bankMap_it->first;
std::vector<size_t> & ids = bankMap_it->second;
out << std::setw( 8 ) << std::fixed << std::setprecision( 2 ) << scaleFactor*p.getSigmaIntensity();

if (ids.size() > 0)
{
// Go through each peak at this run / bank
for (size_t i=0; i < ids.size(); i++)
{
size_t wi = ids[i];
Peak & p = peaks[wi];
if (p.getIntensity() == 0.0 || boost::math::isnan(p.getIntensity()) ||
boost::math::isnan(p.getSigmaIntensity())) continue;
if (bank != bankold) firstrun++;
out << std::setw( 4 ) << firstrun;

double tbar = 0;
out << std::setw( 8 ) << std::fixed << std::setprecision( 4 ) << lambda;

// Two-theta = polar angle = scattering angle = between +Z vector and the scattered beam
double scattering = p.getScattering();
double lambda = p.getWavelength();
double dsp = p.getDSpacing();
double transmission = absor_sphere(scattering, lambda, tbar);
if(dsp < dMin || lambda < wlMin || lambda > wlMax) continue;
out << std::setw( 7 ) << std::fixed << std::setprecision( 4 ) << tbar;

// Anvred write from Art Schultz
//hklFile.write('%4d%4d%4d%8.2f%8.2f%4d%8.4f%7.4f%7d%7d%7.4f%4d%9.5f%9.4f\n'
// % (H, K, L, FSQ, SIGFSQ, hstnum, WL, TBAR, CURHST, SEQNUM, TRANSMISSION, DN, TWOTH, DSP))
// HKL is flipped by -1 due to different q convention in ISAW vs mantid.
if (p.getH() == 0 && p.getK() == 0 && p.getL() == 0) continue;
out << std::setw( 4 ) << Utils::round(-p.getH())
<< std::setw( 4 ) << Utils::round(-p.getK())
<< std::setw( 4 ) << Utils::round(-p.getL());
out << std::setw( 7 ) << run;

// SHELX can read data without the space between the l and intensity
out << std::setw( 8 ) << std::fixed << std::setprecision( 2 ) << scaleFactor*p.getIntensity();
out << std::setw( 7 ) << seqNum;

out << std::setw( 8 ) << std::fixed << std::setprecision( 2 ) << scaleFactor*p.getSigmaIntensity();
out << std::setw( 7 ) << std::fixed << std::setprecision( 4 ) << transmission;

if (run != runold) firstrun++;
out << std::setw( 4 ) << firstrun;
out << std::setw( 4 ) << std::right << bank;
bankold = bank;

out << std::setw( 8 ) << std::fixed << std::setprecision( 4 ) << lambda;
out << std::setw( 9 ) << std::fixed << std::setprecision( 5 )
<< scattering; //two-theta scattering

out << std::setw( 7 ) << std::fixed << std::setprecision( 4 ) << tbar;
out << std::setw( 9 ) << std::fixed << std::setprecision( 4 )
<< dsp;

out << std::setw( 7 ) << run;
runold = run;
out << std::endl;

out << std::setw( 7 ) << seqNum;

out << std::setw( 7 ) << std::fixed << std::setprecision( 4 ) << transmission;

out << std::setw( 4 ) << std::right << bank;

out << std::setw( 9 ) << std::fixed << std::setprecision( 5 )
<< scattering; //two-theta scattering

out << std::setw( 9 ) << std::fixed << std::setprecision( 4 )
<< dsp;

out << std::endl;

// Count the sequence
seqNum++;
}
}
}
// Count the sequence
seqNum++;
}
out << " 0 0 0 0.00 0.00 0 0.0000 0.0000 0 0 0.0000 0";
out << std::endl;
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