//virtual
bool
datafile::getTIC( int /* fcn */, adcontrols::Chromatogram& c ) const
{
if ( lrpfile_ ) {
std::vector< double > time, intens;
lrpfile_->getTIC( time, intens );
c.resize( time.size() );
c.setTimeArray( time.data() );
c.setIntensityArray( intens.data() );
return true;
}
return false;
}
bool
rawdata::getTIC( int fcn, adcontrols::Chromatogram& c ) const
{
if ( tic_.size() > unsigned( fcn ) ) {
c = *tic_[ fcn ];
c.setFcn( fcn );
return true;
}
return false;
}
bool
ChromatographyImpl::findPeaks( const adcontrols::Chromatogram& c )
{
using adcontrols::Peaks;
using adcontrols::Baselines;
Integrator integrator;
integrator.minimum_width( method_.minimumWidth() * 60.0 ); // min -> sec
integrator.slope_sensitivity( method_.slope() ); // uV/sec -> uV/sec
integrator.drift( method_.drift() / 60.0 ); // uV/min -> uV/sec
integrator.timeOffset( c.minimumTime() );
integrator.samping_interval( c.sampInterval() ); // sec
const size_t nSize = c.size();
const double * y = c.getIntensityArray();
for ( size_t i = 0; i < nSize; ++i )
integrator << *y++;
integrator.close( method_, peaks_, baselines_ );
//size_t N = 0;
//double sd = 0;
double heightTotal = 0;
double areaTotal = 0;
for ( Peaks::vector_type::const_iterator it = peaks_.begin(); it != peaks_.end(); ++it ) {
heightTotal += it->peakHeight();
areaTotal += it->peakArea();
}
peaks_.heightTotal( heightTotal );
peaks_.areaTotal( areaTotal );
for ( Peaks::vector_type::iterator it = peaks_.begin(); it != peaks_.end(); ++it ) {
it->percentArea( ( it->peakArea() / areaTotal ) * 100 );
it->percentHeight( ( it->peakHeight() / heightTotal ) * 100 );
}
return true;
}
// virtual
bool
datafile::getTIC( int fcn, adcontrols::Chromatogram& c ) const
{
(void)fcn;
CComBSTR strSumIntensities( L"SumIntensity" );
CComBSTR strRetentionTime( L"RetentionTime" );
if( pAnalysis_->HasAnalysisData( &strSumIntensities ) ) {
_variant_t vIntens = pAnalysis_->GetAnalysisData( &strSumIntensities );
SafeArray sIntens( vIntens );
c.resize( sIntens.size() );
c.setIntensityArray( reinterpret_cast< const double *>( sIntens.p() ) );
}
if( pAnalysis_->HasAnalysisData( &strRetentionTime ) ) {
// array of seconds
_variant_t vTimes = pAnalysis_->GetAnalysisData( &strRetentionTime );
SafeArray sTimes( vTimes );
c.setTimeArray( reinterpret_cast< const double *>( sTimes.p() ) );
}
return true;
}
void
SeriesData::setData( const adcontrols::Chromatogram& c )
{
values_.resize( c.size() );
range_x_ = adcontrols::Chromatogram::toMinutes( c.timeRange() );
range_y_ = std::pair<double, double>( c.getMinIntensity(), c.getMaxIntensity() );
const double *x = c.getTimeArray();
const double *y = c.getIntensityArray();
const size_t size = c.size();
if ( x ) {
for ( size_t i = 0; i < size; ++i )
values_[i] = QPointF( adcontrols::Chromatogram::toMinutes( x[i] ), y[i] );
} else {
for ( size_t i = 0; i < size; ++i )
values_[i] = QPointF( adcontrols::Chromatogram::toMinutes( c.timeFromDataIndex( i ) ), y[i] );
}
}