libpappsomspp
Library for mass spectrometry
pappso::TimsFrameBase Class Reference

#include <timsframebase.h>

Inheritance diagram for pappso::TimsFrameBase:
pappso::TimsFrame pappso::TimsFrameType1

Public Member Functions

 TimsFrameBase (std::size_t timsId, quint32 scanNum)
 constructor for binary independant tims frame More...
 
 TimsFrameBase (const TimsFrameBase &other)
 
virtual ~TimsFrameBase ()
 
virtual bool hasSameCalibrationData (const TimsFrameBase &other) const
 tells if 2 tims frame has the same calibration data Usefull to know if raw data can be handled between frames More...
 
virtual std::size_t getNbrPeaks (std::size_t scanNum) const
 get the number of peaks in this spectrum need the binary file More...
 
virtual std::size_t getTotalNumberOfScans () const
 get the number of scans contained in this frame each scan represents an ion mobility slice More...
 
virtual quint32 getMaximumRawMassIndex () const
 get the maximum raw mass index contained in this frame More...
 
virtual MassSpectrumSPtr getMassSpectrumSPtr (std::size_t scanNum) const
 get Mass spectrum with peaks for this scan number need the binary file More...
 
virtual Trace cumulateScanToTrace (std::size_t scanNumBegin, std::size_t scanNumEnd) const
 cumulate spectrum given a scan number range need the binary file The intensities are normalized with respect to the frame accumulation time More...
 
virtual void cumulateScansInRawMap (std::map< quint32, quint32 > &rawSpectrum, std::size_t scanNumBegin, std::size_t scanNumEnd) const
 cumulate scan list into a trace into a raw spectrum map The intensities are NOT normalized with respect to the frame accumulation time More...
 
virtual quint64 cumulateSingleScanIntensities (std::size_t scanNum) const
 
virtual quint64 cumulateScansIntensities (std::size_t scanNumBegin, std::size_t scanNumEnd) const
 
bool checkScanNum (std::size_t scanNum) const
 check that this scan number exists More...
 
void setAccumulationTime (double accumulation_time_ms)
 
void setMzCalibration (double T1_frame, double T2_frame, double digitizerTimebase, double digitizerDelay, double C0, double C1, double C2, double C3, double C4, double T1_ref, double T2_ref, double dC1, double dC2)
 
void setTimsCalibration (int tims_model_type, double C0, double C1, double C2, double C3, double C4, double C5, double C6, double C7, double C8, double C9)
 
void setTime (double time)
 
void setMsMsType (quint8 type)
 
unsigned int getMsLevel () const
 
double getTime () const
 
std::size_t getId () const
 
double getDriftTime (std::size_t scanNum) const
 get drift time of a scan number in milliseconds More...
 
double getOneOverK0Transformation (std::size_t scanNum) const
 get 1/K0 value of a given scan (mobility value) More...
 
std::size_t getScanNumFromOneOverK0 (double one_over_k0) const
 get the scan number from a given 1/Ko mobility value More...
 
double getVoltageTransformation (std::size_t scanNum) const
 get voltage for a given scan number More...
 
pappso::Trace getTraceFromCumulatedScans (std::map< quint32, quint32 > &accumulated_scans) const
 transform accumulation of raw scans into a real mass spectrum More...
 
pappso::Trace getTraceFromCumulatedScansBuiltinCentroid (std::map< quint32, quint32 > &accumulated_scans) const
 transform accumulation of raw scans into a real mass spectrum with a simple centroid on raw integers More...
 
virtual const MzCalibrationInterfaceSPtrgetMzCalibrationInterfaceSPtr () const final
 get the MzCalibration model to compute mz and TOF for this frame More...
 
void setMzCalibrationInterfaceSPtr (MzCalibrationInterfaceSPtr mzCalibration)
 
virtual std::vector< quint32 > getScanIndexList (std::size_t scanNum) const
 get raw index list for one given scan index are not TOF nor m/z, just index on digitizer More...
 
virtual std::vector< quint32 > getScanIntensities (std::size_t scanNum) const
 get raw intensities without transformation from one scan it needs intensity normalization More...
 
virtual Trace getIonMobilityTraceByMzIndexRange (std::size_t mz_index_lower_bound, std::size_t mz_index_upper_bound, XicExtractMethod method) const
 get a mobility trace cumulating intensities inside the given mass index range More...
 

Protected Attributes

quint32 m_scanNumber
 total number of scans contained in this frame More...
 
std::size_t m_timsId
 Tims frame database id (the SQL identifier of this frame) More...
 
double m_accumulationTime = 0
 accumulation time in milliseconds More...
 
quint8 m_msMsType = 0
 
double m_time = 0
 retention time More...
 
double m_timsDvStart = 0
 
double m_timsSlope
 
double m_timsTtrans = 0
 
double m_timsNdelay = 0
 
double m_timsVmin = 0
 
double m_timsVmax = 0
 
double m_timsC6 = 0
 
double m_timsC7 = 0
 
MzCalibrationInterfaceSPtr msp_mzCalibration = nullptr
 

Detailed Description

Todo:
write docs

Definition at line 47 of file timsframebase.h.

Constructor & Destructor Documentation

◆ TimsFrameBase() [1/2]

pappso::TimsFrameBase::TimsFrameBase ( std::size_t  timsId,
quint32  scanNum 
)

constructor for binary independant tims frame

Parameters
timsIdtims frame identifier in the database
scanNumthe total number of scans contained in this frame

Definition at line 39 of file timsframebase.cpp.

40{
41 qDebug() << timsId;
42 m_timsId = timsId;
43
44 m_scanNumber = scanNum;
45}
quint32 m_scanNumber
total number of scans contained in this frame
std::size_t m_timsId
Tims frame database id (the SQL identifier of this frame)

References m_scanNumber, and m_timsId.

◆ TimsFrameBase() [2/2]

pappso::TimsFrameBase::TimsFrameBase ( const TimsFrameBase other)

Copy constructor

Parameters
otherTODO

Definition at line 47 of file timsframebase.cpp.

48{
49}

◆ ~TimsFrameBase()

pappso::TimsFrameBase::~TimsFrameBase ( )
virtual

Destructor

Definition at line 51 of file timsframebase.cpp.

52{
53}

Member Function Documentation

◆ checkScanNum()

bool pappso::TimsFrameBase::checkScanNum ( std::size_t  scanNum) const

check that this scan number exists

Parameters
scanNumscan number in the frame in the order it lies in binary file, from 0 to N-1

Definition at line 103 of file timsframebase.cpp.

104{
105 if(scanNum >= m_scanNumber)
106 {
108 QObject::tr("Invalid scan number : scanNum %1 > m_scanNumber %2")
109 .arg(scanNum)
110 .arg(m_scanNumber));
111 }
112
113 return true;
114}

References m_scanNumber.

Referenced by pappso::TimsFrame::getMassSpectrumSPtr(), pappso::TimsFrameType1::getMassSpectrumSPtr(), pappso::TimsFrame::getNbrPeaks(), pappso::TimsFrame::getScanIndexList(), pappso::TimsFrameType1::getScanIndexList(), pappso::TimsFrame::getScanIntensities(), and pappso::TimsFrameType1::getScanIntensities().

◆ cumulateScansInRawMap()

void pappso::TimsFrameBase::cumulateScansInRawMap ( std::map< quint32, quint32 > &  rawSpectrum,
std::size_t  scanNumBegin,
std::size_t  scanNumEnd 
) const
virtual

cumulate scan list into a trace into a raw spectrum map The intensities are NOT normalized with respect to the frame accumulation time

Parameters
rawSpectrumsimple map of integers to cumulate raw counts
scanNumBeginscan number in the frame in the order it lies in binary file, from 0 to N-1
scanNumEndscan number in the frame in the order it lies in binary file, from 0 to N-1

Reimplemented in pappso::TimsFrame.

Definition at line 151 of file timsframebase.cpp.

155{
156 throw PappsoException(
157 QObject::tr(
158 "ERROR unable to cumulateScansInRawMap in TimsFrameBase for scan "
159 "number begin %1 end %2")
160 .arg(scanNumBegin)
161 .arg(scanNumEnd));
162}

◆ cumulateScansIntensities()

quint64 pappso::TimsFrameBase::cumulateScansIntensities ( std::size_t  scanNumBegin,
std::size_t  scanNumEnd 
) const
virtual

Reimplemented in pappso::TimsFrame.

Definition at line 178 of file timsframebase.cpp.

180{
181 throw PappsoException(
182 QObject::tr(
183 "ERROR unable to cumulateScansInRawMap in TimsFrameBase for scan "
184 "number begin %1 end %2")
185 .arg(scanNumBegin)
186 .arg(scanNumEnd));
187
188 return 0;
189}

◆ cumulateScanToTrace()

Trace pappso::TimsFrameBase::cumulateScanToTrace ( std::size_t  scanNumBegin,
std::size_t  scanNumEnd 
) const
virtual

cumulate spectrum given a scan number range need the binary file The intensities are normalized with respect to the frame accumulation time

Parameters
scanNumBeginscan number in the frame in the order it lies in binary file, from 0 to N-1
scanNumEndscan number in the frame in the order it lies in binary file, from 0 to N-1

Reimplemented in pappso::TimsFrame.

Definition at line 140 of file timsframebase.cpp.

142{
143 throw PappsoException(
144 QObject::tr("ERROR unable to cumulateScanToTrace in TimsFrameBase for scan "
145 "number begin %1 end %2")
146 .arg(scanNumBegin)
147 .arg(scanNumEnd));
148}

◆ cumulateSingleScanIntensities()

quint64 pappso::TimsFrameBase::cumulateSingleScanIntensities ( std::size_t  scanNum) const
virtual

Reimplemented in pappso::TimsFrame.

Definition at line 166 of file timsframebase.cpp.

167{
168 throw PappsoException(
169 QObject::tr(
170 "ERROR unable to cumulateSingleScanIntensities in TimsFrameBase for scan "
171 "number %1.").arg(scanNum));
172
173 return 0;
174}

◆ getDriftTime()

double pappso::TimsFrameBase::getDriftTime ( std::size_t  scanNum) const

get drift time of a scan number in milliseconds

Parameters
scanNumscan number in the frame in the order it lies in binary file, from 0 to N-1
Returns
time in milliseconds of mobility delay (drift time)

Definition at line 278 of file timsframebase.cpp.

279{
280 return (m_accumulationTime / (double)m_scanNumber) * ((double)scanNum);
281}
double m_accumulationTime
accumulation time in milliseconds

References m_accumulationTime, and m_scanNumber.

◆ getId()

std::size_t pappso::TimsFrameBase::getId ( ) const

◆ getIonMobilityTraceByMzIndexRange()

Trace pappso::TimsFrameBase::getIonMobilityTraceByMzIndexRange ( std::size_t  mz_index_lower_bound,
std::size_t  mz_index_upper_bound,
XicExtractMethod  method 
) const
virtual

get a mobility trace cumulating intensities inside the given mass index range

Parameters
mz_index_lower_boundraw mass index lower bound
mz_index_upper_boundraw mass index upper bound
methodmax or sum intensities

Definition at line 527 of file timsframebase.cpp.

531{
532 Trace im_trace;
533 DataPoint data_point;
534 for(quint32 i = 0; i < m_scanNumber; i++)
535 {
536 data_point.x = i;
537 data_point.y = 0;
538 qDebug() << "m_scanNumber=" << m_scanNumber << " i=" << i;
539 std::vector<quint32> index_list = getScanIndexList(i);
540 auto it_lower = std::find_if(index_list.begin(),
541 index_list.end(),
542 [mz_index_lower_bound](quint32 to_compare) {
543 if(to_compare < mz_index_lower_bound)
544 {
545 return false;
546 }
547 return true;
548 });
549
550
551 if(it_lower == index_list.end())
552 {
553 }
554 else
555 {
556
557
558 auto it_upper =
559 std::find_if(index_list.begin(),
560 index_list.end(),
561 [mz_index_upper_bound](quint32 to_compare) {
562 if(mz_index_upper_bound >= to_compare)
563 {
564 return false;
565 }
566 return true;
567 });
568 std::vector<quint32> intensity_list = getScanIntensities(i);
569 for(int j = std::distance(index_list.begin(), it_lower);
570 j < std::distance(index_list.begin(), it_upper);
571 j++)
572 {
573 if(method == XicExtractMethod::sum)
574 {
575 data_point.y += intensity_list[j];
576 }
577 else
578 {
579 data_point.y =
580 std::max((double)intensity_list[j], data_point.y);
581 }
582 }
583 }
584 im_trace.push_back(data_point);
585 }
586 qDebug();
587 return im_trace;
588}
virtual std::vector< quint32 > getScanIndexList(std::size_t scanNum) const
get raw index list for one given scan index are not TOF nor m/z, just index on digitizer
virtual std::vector< quint32 > getScanIntensities(std::size_t scanNum) const
get raw intensities without transformation from one scan it needs intensity normalization
@ sum
sum of intensities

References getScanIndexList(), getScanIntensities(), m_scanNumber, pappso::sum, pappso::DataPoint::x, and pappso::DataPoint::y.

◆ getMassSpectrumSPtr()

MassSpectrumSPtr pappso::TimsFrameBase::getMassSpectrumSPtr ( std::size_t  scanNum) const
virtual

get Mass spectrum with peaks for this scan number need the binary file

Parameters
scanNumscan number in the frame in the order it lies in binary file, from 0 to N-1

Reimplemented in pappso::TimsFrame, and pappso::TimsFrameType1.

Definition at line 132 of file timsframebase.cpp.

133{
134 throw PappsoException(
135 QObject::tr(
136 "ERROR unable to getMassSpectrumSPtr in TimsFrameBase for scan number %1")
137 .arg(scanNum));
138}

◆ getMaximumRawMassIndex()

quint32 pappso::TimsFrameBase::getMaximumRawMassIndex ( ) const
virtual

get the maximum raw mass index contained in this frame

Definition at line 491 of file timsframebase.cpp.

492{
493 quint32 max_value = 0;
494 for(quint32 i = 0; i < m_scanNumber; i++)
495 {
496 qDebug() << "m_scanNumber=" << m_scanNumber << " i=" << i;
497 std::vector<quint32> index_list = getScanIndexList(i);
498 auto it = std::max_element(index_list.begin(), index_list.end());
499 if(it != index_list.end())
500 {
501 max_value = std::max(max_value, *it);
502 }
503 }
504 return max_value;
505}

References getScanIndexList(), and m_scanNumber.

◆ getMsLevel()

unsigned int pappso::TimsFrameBase::getMsLevel ( ) const

Definition at line 206 of file timsframebase.cpp.

207{
208 if(m_msMsType == 0)
209 return 1;
210 return 2;
211}

References m_msMsType.

◆ getMzCalibrationInterfaceSPtr()

const MzCalibrationInterfaceSPtr & pappso::TimsFrameBase::getMzCalibrationInterfaceSPtr ( ) const
finalvirtual

get the MzCalibration model to compute mz and TOF for this frame

Definition at line 458 of file timsframebase.cpp.

459{
460 if(msp_mzCalibration == nullptr)
461 {
462
464 QObject::tr("ERROR in %1, %2, %3 msp_mzCalibration is null")
465 .arg(__FILE__)
466 .arg(__FUNCTION__)
467 .arg(__LINE__));
468 }
469 return msp_mzCalibration;
470}
MzCalibrationInterfaceSPtr msp_mzCalibration

References msp_mzCalibration.

Referenced by pappso::TimsFrame::XicComputeStructure::XicComputeStructure(), pappso::TimsFrame::cumulateScanToTrace(), pappso::TimsFrame::getMassSpectrumSPtr(), pappso::TimsFrameType1::getMassSpectrumSPtr(), getTraceFromCumulatedScans(), and getTraceFromCumulatedScansBuiltinCentroid().

◆ getNbrPeaks()

std::size_t pappso::TimsFrameBase::getNbrPeaks ( std::size_t  scanNum) const
virtual

get the number of peaks in this spectrum need the binary file

Parameters
scanNumscan number in the frame in the order it lies in binary file, from 0 to N-1

Reimplemented in pappso::TimsFrame, and pappso::TimsFrameType1.

Definition at line 117 of file timsframebase.cpp.

118{
119 throw PappsoException(
120 QObject::tr(
121 "ERROR unable to get number of peaks in TimsFrameBase for scan number %1")
122 .arg(scanNum));
123}

◆ getOneOverK0Transformation()

double pappso::TimsFrameBase::getOneOverK0Transformation ( std::size_t  scanNum) const

get 1/K0 value of a given scan (mobility value)

Parameters
scanNumscan number in the frame in the order it lies in binary file, from 0 to N-1

Definition at line 284 of file timsframebase.cpp.

285{
286 return 1 / (m_timsC6 + (m_timsC7 / getVoltageTransformation(scanNum)));
287}
double getVoltageTransformation(std::size_t scanNum) const
get voltage for a given scan number

References getVoltageTransformation(), m_timsC6, and m_timsC7.

◆ getScanIndexList()

std::vector< quint32 > pappso::TimsFrameBase::getScanIndexList ( std::size_t  scanNum) const
virtual

get raw index list for one given scan index are not TOF nor m/z, just index on digitizer

Reimplemented in pappso::TimsFrame, and pappso::TimsFrameType1.

Definition at line 508 of file timsframebase.cpp.

509{
510 throw PappsoException(
511 QObject::tr(
512 "ERROR unable to getScanIndexList in TimsFrameBase for scan number %1")
513 .arg(scanNum));
514}

Referenced by getIonMobilityTraceByMzIndexRange(), and getMaximumRawMassIndex().

◆ getScanIntensities()

std::vector< quint32 > pappso::TimsFrameBase::getScanIntensities ( std::size_t  scanNum) const
virtual

get raw intensities without transformation from one scan it needs intensity normalization

Reimplemented in pappso::TimsFrame, and pappso::TimsFrameType1.

Definition at line 518 of file timsframebase.cpp.

519{
520 throw PappsoException(
521 QObject::tr(
522 "ERROR unable to getScanIntensities in TimsFrameBase for scan number %1")
523 .arg(scanNum));
524}

Referenced by getIonMobilityTraceByMzIndexRange().

◆ getScanNumFromOneOverK0()

std::size_t pappso::TimsFrameBase::getScanNumFromOneOverK0 ( double  one_over_k0) const

get the scan number from a given 1/Ko mobility value

Parameters
one_over_k0the mobility value to tranform
Returns
integer the scan number in the frame in the order it lies in binary file, from 0 to N-1

Definition at line 291 of file timsframebase.cpp.

292{
293 double temp = 1 / one_over_k0;
294 temp = temp - m_timsC6;
295 temp = temp / m_timsC7;
296 temp = 1 / temp;
297 temp = temp - m_timsDvStart;
298 temp = temp / m_timsSlope + m_timsTtrans + m_timsNdelay;
299 return (std::size_t)std::round(temp);
300}

References m_timsC6, m_timsC7, m_timsDvStart, m_timsNdelay, m_timsSlope, and m_timsTtrans.

◆ getTime()

double pappso::TimsFrameBase::getTime ( ) const

Definition at line 214 of file timsframebase.cpp.

215{
216 return m_time;
217}
double m_time
retention time

References m_time.

◆ getTotalNumberOfScans()

std::size_t pappso::TimsFrameBase::getTotalNumberOfScans ( ) const
virtual

get the number of scans contained in this frame each scan represents an ion mobility slice

Definition at line 126 of file timsframebase.cpp.

127{
128 return m_scanNumber;
129}

References m_scanNumber.

Referenced by pappso::BaseColorMapPlotWidget::addColorMap().

◆ getTraceFromCumulatedScans()

pappso::Trace pappso::TimsFrameBase::getTraceFromCumulatedScans ( std::map< quint32, quint32 > &  accumulated_scans) const

transform accumulation of raw scans into a real mass spectrum

Definition at line 318 of file timsframebase.cpp.

320{
321 qDebug();
322 // qDebug();
323 // add flanking peaks
324 pappso::Trace local_trace;
325
326 MzCalibrationInterface *mz_calibration_p =
328
329
330 DataPoint element;
331 for(auto &scan_element : accumulated_scans)
332 {
333 // intensity normalization
334 element.y = ((double)scan_element.second) * 100.0 / m_accumulationTime;
335
336 // mz calibration
337 element.x = mz_calibration_p->getMzFromTofIndex(scan_element.first);
338
339 local_trace.push_back(element);
340 }
341 local_trace.sortX();
342
343 qDebug();
344 // qDebug();
345 return local_trace;
346}
virtual const MzCalibrationInterfaceSPtr & getMzCalibrationInterfaceSPtr() const final
get the MzCalibration model to compute mz and TOF for this frame
A simple container of DataPoint instances.
Definition: trace.h:148
void sortX()
Definition: trace.cpp:987

References getMzCalibrationInterfaceSPtr(), pappso::MzCalibrationInterface::getMzFromTofIndex(), m_accumulationTime, pappso::Trace::sortX(), pappso::DataPoint::x, and pappso::DataPoint::y.

◆ getTraceFromCumulatedScansBuiltinCentroid()

pappso::Trace pappso::TimsFrameBase::getTraceFromCumulatedScansBuiltinCentroid ( std::map< quint32, quint32 > &  accumulated_scans) const

transform accumulation of raw scans into a real mass spectrum with a simple centroid on raw integers

Definition at line 349 of file timsframebase.cpp.

351{
352 qDebug();
353 // qDebug();
354 // add flanking peaks
355 std::vector<quint32> keys;
356 transform(begin(accumulated_scans),
357 end(accumulated_scans),
358 back_inserter(keys),
359 [](std::map<quint32, quint32>::value_type const &pair) {
360 return pair.first;
361 });
362 std::sort(keys.begin(), keys.end());
363 pappso::DataPoint data_point_cumul;
364 data_point_cumul.x = 0;
365 data_point_cumul.y = 0;
366
367 pappso::Trace local_trace;
368
369 MzCalibrationInterface *mz_calibration_p =
371
372
373 quint32 last_key = 0;
374
375 for(quint32 key : keys)
376 {
377 if(key == last_key + 1)
378 {
379 // cumulate
380 if(accumulated_scans[key] > accumulated_scans[last_key])
381 {
382 if(data_point_cumul.x == last_key)
383 {
384 // growing peak
385 data_point_cumul.x = key;
386 data_point_cumul.y += accumulated_scans[key];
387 }
388 else
389 {
390 // new peak
391 // flush
392 if(data_point_cumul.y > 0)
393 {
394 // intensity normalization
395 data_point_cumul.y *= 100.0 / m_accumulationTime;
396
397
398 // mz calibration
399 data_point_cumul.x =
400 mz_calibration_p->getMzFromTofIndex(data_point_cumul.x);
401 local_trace.push_back(data_point_cumul);
402 }
403
404 // new point
405 data_point_cumul.x = key;
406 data_point_cumul.y = accumulated_scans[key];
407 }
408 }
409 else
410 {
411 data_point_cumul.y += accumulated_scans[key];
412 }
413 }
414 else
415 {
416 // flush
417 if(data_point_cumul.y > 0)
418 {
419 // intensity normalization
420 data_point_cumul.y *= 100.0 / m_accumulationTime;
421
422
423 // qDebug() << "raw data x=" << data_point_cumul.x;
424 // mz calibration
425 data_point_cumul.x =
426 mz_calibration_p->getMzFromTofIndex(data_point_cumul.x);
427 // qDebug() << "mz=" << data_point_cumul.x;
428 local_trace.push_back(data_point_cumul);
429 }
430
431 // new point
432 data_point_cumul.x = key;
433 data_point_cumul.y = accumulated_scans[key];
434 }
435
436 last_key = key;
437 }
438 // flush
439 if(data_point_cumul.y > 0)
440 {
441 // intensity normalization
442 data_point_cumul.y *= 100.0 / m_accumulationTime;
443
444
445 // mz calibration
446 data_point_cumul.x =
447 mz_calibration_p->getMzFromTofIndex(data_point_cumul.x);
448 local_trace.push_back(data_point_cumul);
449 }
450
451 local_trace.sortX();
452 qDebug();
453 // qDebug();
454 return local_trace;
455}
pappso_double x
Definition: datapoint.h:23
pappso_double y
Definition: datapoint.h:24

References getMzCalibrationInterfaceSPtr(), pappso::MzCalibrationInterface::getMzFromTofIndex(), m_accumulationTime, pappso::Trace::sortX(), pappso::DataPoint::x, and pappso::DataPoint::y.

◆ getVoltageTransformation()

double pappso::TimsFrameBase::getVoltageTransformation ( std::size_t  scanNum) const

get voltage for a given scan number

Parameters
scanNumscan number in the frame in the order it lies in binary file, from 0 to N-1
Returns
double volt measure

Definition at line 256 of file timsframebase.cpp.

257{
258 double v = m_timsDvStart +
259 m_timsSlope * ((double)scanNum - m_timsTtrans - m_timsNdelay);
260
261 if(v < m_timsVmin)
262 {
264 QObject::tr("ERROR in TimsFrame::getVoltageTransformation invalid tims "
265 "calibration, v < m_timsVmin"));
266 }
267
268
269 if(v > m_timsVmax)
270 {
272 QObject::tr("ERROR in TimsFrame::getVoltageTransformation invalid tims "
273 "calibration, v > m_timsVmax"));
274 }
275 return v;
276}

References m_timsDvStart, m_timsNdelay, m_timsSlope, m_timsTtrans, m_timsVmax, and m_timsVmin.

Referenced by getOneOverK0Transformation().

◆ hasSameCalibrationData()

bool pappso::TimsFrameBase::hasSameCalibrationData ( const TimsFrameBase other) const
virtual

tells if 2 tims frame has the same calibration data Usefull to know if raw data can be handled between frames

Definition at line 303 of file timsframebase.cpp.

304{
305 if((m_timsDvStart == other.m_timsDvStart) &&
306 (m_timsTtrans == other.m_timsTtrans) &&
307 (m_timsNdelay == other.m_timsNdelay) && (m_timsVmin == other.m_timsVmin) &&
308 (m_timsVmax == other.m_timsVmax) && (m_timsC6 == other.m_timsC6) &&
309 (m_timsC7 == other.m_timsC7) && (m_timsSlope == other.m_timsSlope))
310 {
311 return true;
312 }
313 return false;
314}

References m_timsC6, m_timsC7, m_timsDvStart, m_timsNdelay, m_timsSlope, m_timsTtrans, m_timsVmax, and m_timsVmin.

◆ setAccumulationTime()

void pappso::TimsFrameBase::setAccumulationTime ( double  accumulation_time_ms)

Definition at line 56 of file timsframebase.cpp.

57{
58 m_accumulationTime = accumulation_time_ms;
59}

References m_accumulationTime.

◆ setMsMsType()

void pappso::TimsFrameBase::setMsMsType ( quint8  type)

Definition at line 198 of file timsframebase.cpp.

199{
200
201 qDebug() << " m_msMsType=" << type;
202 m_msMsType = type;
203}

References m_msMsType.

◆ setMzCalibration()

void pappso::TimsFrameBase::setMzCalibration ( double  T1_frame,
double  T2_frame,
double  digitizerTimebase,
double  digitizerDelay,
double  C0,
double  C1,
double  C2,
double  C3,
double  C4,
double  T1_ref,
double  T2_ref,
double  dC1,
double  dC2 
)

Definition at line 63 of file timsframebase.cpp.

76{
77
78 /* MzCalibrationModel1 mzCalibration(temperature_correction,
79 digitizerTimebase,
80 digitizerDelay,
81 C0,
82 C1,
83 C2,
84 C3,
85 C4);
86 */
87 msp_mzCalibration = std::make_shared<MzCalibrationModel1>(T1_frame,
88 T2_frame,
89 digitizerTimebase,
90 digitizerDelay,
91 C0,
92 C1,
93 C2,
94 C3,
95 C4,
96 T1_ref,
97 T2_ref,
98 dC1,
99 dC2);
100}

References msp_mzCalibration.

◆ setMzCalibrationInterfaceSPtr()

void pappso::TimsFrameBase::setMzCalibrationInterfaceSPtr ( MzCalibrationInterfaceSPtr  mzCalibration)

Definition at line 473 of file timsframebase.cpp.

475{
476
477 if(mzCalibration == nullptr)
478 {
479
481 QObject::tr("ERROR in %1, %2, %3 msp_mzCalibration is null")
482 .arg(__FILE__)
483 .arg(__FUNCTION__)
484 .arg(__LINE__));
485 }
486 msp_mzCalibration = mzCalibration;
487}

References msp_mzCalibration.

◆ setTime()

void pappso::TimsFrameBase::setTime ( double  time)

Definition at line 192 of file timsframebase.cpp.

193{
194 m_time = time;
195}

References m_time.

◆ setTimsCalibration()

void pappso::TimsFrameBase::setTimsCalibration ( int  tims_model_type,
double  C0,
double  C1,
double  C2,
double  C3,
double  C4,
double  C5,
double  C6,
double  C7,
double  C8,
double  C9 
)

Definition at line 225 of file timsframebase.cpp.

236{
237 if(tims_model_type != 2)
238 {
239 throw pappso::PappsoException(QObject::tr(
240 "ERROR in TimsFrame::setTimsCalibration tims_model_type != 2"));
241 }
242 m_timsDvStart = C2; // C2 from TimsCalibration
243 m_timsTtrans = C4; // C4 from TimsCalibration
244 m_timsNdelay = C0; // C0 from TimsCalibration
245 m_timsVmin = C8; // C8 from TimsCalibration
246 m_timsVmax = C9; // C9 from TimsCalibration
247 m_timsC6 = C6;
248 m_timsC7 = C7;
249
250
252 (C3 - m_timsDvStart) / C1; // //C3 from TimsCalibration // C2 from
253 // TimsCalibration // C1 from TimsCalibration
254}

References m_timsC6, m_timsC7, m_timsDvStart, m_timsNdelay, m_timsSlope, m_timsTtrans, m_timsVmax, and m_timsVmin.

Member Data Documentation

◆ m_accumulationTime

◆ m_msMsType

quint8 pappso::TimsFrameBase::m_msMsType = 0
protected

Definition at line 253 of file timsframebase.h.

Referenced by getMsLevel(), and setMsMsType().

◆ m_scanNumber

◆ m_time

double pappso::TimsFrameBase::m_time = 0
protected

retention time

Definition at line 257 of file timsframebase.h.

Referenced by pappso::TimsFrame::extractTimsXicListInRtRange(), getTime(), and setTime().

◆ m_timsC6

double pappso::TimsFrameBase::m_timsC6 = 0
protected

◆ m_timsC7

double pappso::TimsFrameBase::m_timsC7 = 0
protected

◆ m_timsDvStart

double pappso::TimsFrameBase::m_timsDvStart = 0
protected

◆ m_timsId

std::size_t pappso::TimsFrameBase::m_timsId
protected

Tims frame database id (the SQL identifier of this frame)

Warning
in sqlite, there is another field called TimsId : this is not that, because it is in fact an offset in bytes in the binary file.

Definition at line 247 of file timsframebase.h.

Referenced by pappso::TimsFrame::TimsFrame(), TimsFrameBase(), pappso::TimsFrameType1::TimsFrameType1(), getId(), and pappso::TimsFrameType1::lzfDecompressScan().

◆ m_timsNdelay

double pappso::TimsFrameBase::m_timsNdelay = 0
protected

◆ m_timsSlope

double pappso::TimsFrameBase::m_timsSlope
protected

◆ m_timsTtrans

double pappso::TimsFrameBase::m_timsTtrans = 0
protected

◆ m_timsVmax

double pappso::TimsFrameBase::m_timsVmax = 0
protected

◆ m_timsVmin

double pappso::TimsFrameBase::m_timsVmin = 0
protected

◆ msp_mzCalibration

MzCalibrationInterfaceSPtr pappso::TimsFrameBase::msp_mzCalibration = nullptr
protected

The documentation for this class was generated from the following files: